I-TASSER results

Input Sequence in FASTA format

>protein (30 residues)
MTTVDNIVGLVIAVALMAFLFAALLFPEKF

Predicted Secondary Structure

Sequence	20 \| MTTVDNIVGLVIAVALMAFLFAALLFPEKF
Prediction	CCCHHHHHHHHHHHHHHHHHHHHHHCCCCC
Conf.Score	985677899999999999999999787779
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 \| MTTVDNIVGLVIAVALMAFLFAALLFPEKF
Prediction	754244122121233333333112233668
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Normalized B-facotr

(B-factor is a value to indicate the extent of the inherent thermal mobility of residues/atoms in proteins. In I-TASSER, this value is deduced from threading template proteins from the PDB in combination with the sequence profiles derived from sequence databases. The reported B-factor profile in the figure below corresponds to the normalized B-factor of the target protein, defined by B=(B'-u)/s, where B' is the raw B-factor value, u and s are respectively the mean and standard deviation of the raw B-factors along the sequence. (Click here to read more about predicted normalized B-factor)

Top 10 threading templates used by I-TASSER

Rank

PDB
Hit

Iden1

Iden2

Cov

Norm.
Zscore

Download
Align.

                  20

                   |

Sec.Str
Seq

CCCHHHHHHHHHHHHHHHHHHHHHHCCCCC
MTTVDNIVGLVIAVALMAFLFAALLFPEKF

3bz2T

0.26

0.23

0.90

1.93

MUSTER

---METITYVFIFACIIALFFFAIFFPPRI

3bz2T

0.26

0.23

0.90

1.48

dPPAS

---METITYVFIFACIIALFFFAIFFREPP

3bz2T

0.26

0.23

0.90

1.66

wdPPAS

---METITYVFIFACIIALFFFAIFFREPP

3bz2T

0.26

0.23

0.90

2.02

wMUSTER

---METITYVFIFACIIALFFFAIFFPPRI

3bz2T

0.26

0.23

0.90

1.72

wPPAS

---METITYVFIFACIIALFFFAIFFPPRI

3bz2T

0.26

0.23

0.90

1.64

dPPAS2

---METITYVFIFACIIALFFFAIFFREPP

3bz2T

0.26

0.23

0.90

1.99

PPAS

---METITYVFIFACIIALFFFAIFFPPRI

3bz2T

0.26

0.23

0.90

1.44

Env-PPAS

---METITYVFIFACIIALFFFAIFFPPRI

2latA

0.23

1.00

1.93

MUSTER

MITFANMLGVSLFLLVVLYHYVAVNNPKKQ

2latA

0.23

1.00

1.35

dPPAS

MITFANMLGVSLFLLVVLYHYVAVNNPKKQ

(a)	Iden1 is the number of template residues identical to query divided by number of aligned residues.
(b)	Iden2 is the number of template residues identical to query divided by query sequence length.
(c)	Cov is equal the number of aligned template residues divided by query sequence length.
(d)	Norm. Zscore is the normalized Z-score of the threading alignments. A Normalized Z-score >1 means a good alignment.
(e)	Download Align. list the threading program used to identify the template provide the 3D structure of aligned regions of threading templates.

Top 3 final models predicted by I-TASSER

(For each target, I-TASSER simulations generate a large ensemble of structural conformations, called decoys. To select the final models, I-TASSER uses the SPICKER program to cluster all the decoys based on the pair-wise structure similarity, and reports up to five models which corresponds to the five largest structure clusters. The confidence of each model is quantitatively measured by C-score that is calculated based on the significance of threading template alignments and the convergence parameters of the structure assembly simulations. C-score is typically in the range of [-5, 2], where a C-score of higher value signifies a model with a high confidence and vice-versa. TM-score and RMSD are estimated based on C-score and protein length following the correlation observed between these qualities. Since the top 5 models are ranked by the cluster size, it is possible that the lower-rank models have a higher C-score in rare cases. Although the first model has a better quality in most cases, it is also possible that the lower-rank models have a better quality than the higher-rank models as seen in our benchmark tests. If the I-TASSER simulations converge, it is possible to have less than 5 clusters generated. This is usually an indication that the models have a good quality because of the converged simulations.)

More about C-score

Local structure accuracy of first model

Download Model 1

C-score=0.40

Estimated TM-score = 0.77±0.10

Estimated RMSD = 1.0±1.0Å

Download Model 2

C-score=-5.00

Download Model 3

C-score=-5.00

Proteins structureally close to the target in PDB (as identified by TM-align

(After the structure assembly simulation, I-TASSER uses the TM-align structural alignment program to match the first I-TASSER model to all structures in the PDB library. This section reports the top 10 proteins from the PDB that have the closest structural similarity, i.e. the highest TM-score, to the predicted I-TASSER model. Due to the structural similarity, these proteins often have similar function to the target. However, users are encouraged to use the data in the next section 'Predicted function using COACH' to infer the function of the target protein, since COACH has been extensively trained to derive biological functions from multi-source of sequence and structure features which has on average a higher accuracy than the function annotations derived only from the global structure comparison.)

Top 10 Identified stuctural analogs in PDB

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov
1	2pmsC	0.866	1.20	0.000	1.000
2	3cpgA	0.866	0.87	0.069	0.967
3	5izsA	0.865	1.10	0.067	1.000
4	4c0dA	0.864	0.87	0.067	1.000
5	4cpcA	0.864	1.38	0.100	0.933
6	5jm7A	0.863	1.24	0.067	1.000
7	4cgkA	0.862	0.70	0.033	0.967
8	4nt1A	0.862	0.96	0.033	1.000
9	5ijjA	0.860	0.98	0.067	0.933
10	4gfhA	0.860	1.22	0.100	1.000

(a)	Query structure is shown in cartoon, while the structural analog is displayed using backbone trace.
(b)	Ranking of proteins is based on TM-score of the structural alignment between the query structure and known structures in the PDB library.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov represents the coverage of the alignment by TM-align and is equal to the number of structurally aligned residues divided by length of the query protein.

Predicted function using COACH

(This section reports biological annotations of the target protein by COACH based on the I-TASSER structure prediction. COACH is a meta-server approach that combines multiple function annotation results from the COFACTOR, TM-SITE and S-SITE programs.)

Ligand binding sites

Rank	C-score	Cluster size	PDB Hit	Lig Name	Download Complex	Ligand Binding Site Residues
1	0.17	774	1l6lQ	BOG	Rep, Mult	8,9,11,12,13
2	0.14	665	1gtwB	NUC	Rep, Mult	10,13,14,16,17,18,20
3	0.13	632	1jb0B	CLA	Rep, Mult	6,9,10,12,13,15,16
4	0.10	460	5t6jA	III	Rep, Mult	1,4,5,7,8,11
5	0.09	433	3d5d2	MG	Rep, Mult	17,18,19,20,21,22
6	0.07	310	4eoyA	CA	Rep, Mult	1,2,3,4,5,6
7	0.06	278	5e7cZ	CLA	Rep, Mult	22,23,26,27
8	0.05	243	5d56C	78M	Rep, Mult	20,21,24,25
9	0.00	5	1ne7A	GLC	Rep, Mult	19,30
10	0.00	4	4gx1D	GLC	Rep, Mult	27,29

	Download the all possible binding ligands and detailed prediction summary.
	Download the templates clustering results.
(a)	C-score is the confidence score of the prediction. C-score ranges [0-1], where a higher score indicates a more reliable prediction.
(b)	Cluster size is the total number of templates in a cluster.
(c)	Lig Name is name of possible binding ligand. Click the name to view its information in the BioLiP database.
(d)	Rep is a single complex structure with the most representative ligand in the cluster, i.e., the one listed in the Lig Name column. Mult is the complex structures with all potential binding ligands in the cluster.

Enzyme Commission (EC) numbers and active sites

Rank	Cscore^EC	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov	EC Number	Active Site Residues
1	0.317	3brtA	0.763	1.47	0.067	0.933	2.7.11.10	6,10
2	0.291	1r7cA	0.513	1.64	0.067	0.900	3.6.1.15	12,16,19
3	0.285	2k1lA	0.532	1.92	0.069	0.933	2.7.10.1	7,16,20
4	0.266	3brvC	0.812	0.47	0.033	0.900	2.7.11.10	23
5	0.261	2jwaA	0.787	1.54	0.133	1.000	2.7.10.1	11,16
6	0.234	1z8yN	0.555	1.71	0.100	0.933	3.4.21.90	20,22
7	0.197	1xtcC	0.720	1.13	0.067	0.933	2.4.2.36	14,19
8	0.179	2o98P	0.719	0.97	0.069	0.967	3.6.3.6	25
9	0.177	1qleD	0.793	0.48	0.100	0.900	1.9.3.1	NA
10	0.174	3e7kH	0.788	0.63	0.100	0.900	2.7.11.1	20
11	0.147	2fyuK	0.658	1.94	0.067	0.933	1.10.2.2	NA
12	0.131	2k9yA	0.606	2.02	0.100	0.967	2.7.10.1	NA
13	0.081	1vzjF	0.520	1.33	0.034	0.867	3.1.1.7	NA
14	0.060	1mhlC	0.859	0.99	0.133	1.000	1.11.1.7	NA
15	0.060	3k92A	0.831	0.86	0.034	0.967	1.4.1.2	NA
16	0.060	1e1yA	0.854	1.62	0.100	1.000	2.4.1.1	NA
17	0.060	3ilwA	0.839	1.43	0.033	0.967	5.99.1.3	NA
18	0.060	1xppA	0.830	0.38	0.033	0.900	2.7.7.6	NA
19	0.060	1ay4A	0.855	1.48	0.033	1.000	2.6.1.57	NA
20	0.060	2zaeD	0.750	0.77	0.038	0.867	3.1.26.5	8,12
21	0.060	3bllA	0.837	1.14	0.000	1.000	2.4.2.29	NA
22	0.060	1cfrA	0.846	0.83	0.000	0.967	3.1.21.4	NA
23	0.060	1t8rA	0.841	0.65	0.100	1.000	3.2.2.4	NA
24	0.060	2qllA	0.729	1.17	0.033	0.933	2.4.1.1	NA
25	0.060	2wl2B	0.831	1.28	0.100	1.000	5.99.1.3	NA
26	0.060	2o6yA	0.831	0.78	0.133	0.967	4.3.1.-	NA
27	0.060	2rgrA	0.835	1.81	0.033	1.000	5.99.1.3	NA
28	0.060	3k9fA	0.829	1.09	0.033	0.933	5.99.1.-	NA
29	0.060	3fofA	0.777	1.27	0.033	0.933	5.99.1.-	NA
30	0.060	1is2A	0.830	0.91	0.067	1.000	1.3.3.6	NA
31	0.060	1h12A	0.832	1.07	0.100	1.000	3.2.1.8	NA
32	0.060	2w90B	0.847	1.49	0.100	1.000	1.1.1.44	NA

(a)	Cscore^EC is the confidence score for the EC number prediction. Cscore^EC values range in between [0-1]; where a higher score indicates a more reliable EC number prediction.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.

Gene Ontology (GO) terms

Rank	Cscore^GO	TM-score	RMSD^a	IDEN^a	Cov	PDB Hit	Associated GO Terms
Homologous GO templates in PDB
0	0.31	0.809	0.95	0.13	0.93	3ni0A	GO:0002376 GO:0002737 GO:0004871 GO:0005737 GO:0005768 GO:0005770 GO:0005771 GO:0005794 GO:0005886 GO:0007165 GO:0008191 GO:0009615 GO:0009986 GO:0010951 GO:0016020 GO:0016021 GO:0016324 GO:0030308 GO:0030336 GO:0031225 GO:0032956 GO:0034341 GO:0035455 GO:0035456 GO:0042803 GO:0043123 GO:0044822 GO:0045071 GO:0045087 GO:0045121 GO:0051607 GO:0070062 GO:1901253
1	0.29	0.842	0.36	0.03	0.90	4cpcG	GO:0000775 GO:0000800 GO:0003677 GO:0005634 GO:0005694 GO:0007049 GO:0007141 GO:0035093 GO:0051301 GO:0051321
2	0.28	0.817	0.99	0.03	0.93	4om3D	GO:0000122 GO:0001106 GO:0005634 GO:0005654 GO:0005730 GO:0005737 GO:0005829 GO:0006351 GO:0006355 GO:0007165 GO:0007275 GO:0008134 GO:0009887 GO:0010628 GO:0016055 GO:0030178 GO:0042802 GO:0043124 GO:0045892 GO:1904837 GO:2000811
3	0.28	0.813	1.05	0.00	0.93	1debA	GO:0000281 GO:0000776 GO:0001708 GO:0005634 GO:0005654 GO:0005737 GO:0005813 GO:0005829 GO:0005856 GO:0005874 GO:0005881 GO:0005886 GO:0005912 GO:0005913 GO:0005923 GO:0005938 GO:0006461 GO:0006921 GO:0006974 GO:0007026 GO:0007050 GO:0007094 GO:0007155 GO:0007163 GO:0007389 GO:0008013 GO:0008017 GO:0008285 GO:0016020 GO:0016055 GO:0016328 GO:0016342 GO:0016477 GO:0019887 GO:0019901 GO:0030027 GO:0030054 GO:0030178 GO:0030335 GO:0030425 GO:0030426 GO:0030877 GO:0031016 GO:0031175 GO:0031274 GO:0031965 GO:0032403 GO:0032587 GO:0032886 GO:0042493 GO:0042995 GO:0043005 GO:0043025 GO:0043065 GO:0043161 GO:0043234 GO:0044295 GO:0044306 GO:0045202 GO:0045295 GO:0045296 GO:0045595 GO:0045732 GO:0045736 GO:0051010 GO:0051988 GO:0060070 GO:0070830 GO:0070852 GO:0090090 GO:0097305 GO:1904885 GO:1904886 GO:1990090 GO:1990909 GO:2000211
4	0.26	0.832	1.01	0.00	0.93	4ntjA	GO:0001609 GO:0001621 GO:0001973 GO:0004871 GO:0004930 GO:0005085 GO:0005506 GO:0005622 GO:0005739 GO:0005886 GO:0005887 GO:0005901 GO:0006930 GO:0007165 GO:0007186 GO:0007188 GO:0007193 GO:0007596 GO:0007599 GO:0008347 GO:0009055 GO:0009897 GO:0009925 GO:0009986 GO:0010700 GO:0016020 GO:0016021 GO:0020037 GO:0022900 GO:0030030 GO:0030168 GO:0031224 GO:0035589 GO:0042597 GO:0043270 GO:0043491 GO:0043547 GO:0045028 GO:0045596 GO:0046872 GO:0051924 GO:0055114 GO:0070527 GO:0070588 GO:0071318 GO:0071407 GO:0071805 GO:1904139
5	0.23	0.734	1.42	0.13	0.93	3miwC	GO:0005576 GO:0009405 GO:0016020 GO:0016021 GO:0016032 GO:0033644 GO:0044155 GO:0044165 GO:0044169 GO:0046872
6	0.23	0.791	1.28	0.00	0.93	4i6mC	GO:0000166 GO:0000182 GO:0001102 GO:0003677 GO:0004386 GO:0005524 GO:0005634 GO:0005987 GO:0006261 GO:0006302 GO:0006338 GO:0006351 GO:0006355 GO:0008094 GO:0015616 GO:0016514 GO:0016787 GO:0031492 GO:0031496 GO:0042148 GO:0042393 GO:0042766 GO:0043044 GO:0044109 GO:0045944 GO:0061412 GO:0070577 GO:1900189 GO:2000219
7	0.20	0.841	0.87	0.07	1.00	5fu7A	GO:0000122 GO:0000289 GO:0000932 GO:0004535 GO:0005615 GO:0005634 GO:0005737 GO:0005778 GO:0005829 GO:0006351 GO:0006355 GO:0006417 GO:0006977 GO:0007275 GO:0010606 GO:0016020 GO:0017148 GO:0019904 GO:0030014 GO:0030015 GO:0030331 GO:0031047 GO:0032947 GO:0033147 GO:0035195 GO:0042974 GO:0043231 GO:0044822 GO:0048387 GO:0060213 GO:0061014 GO:0070016 GO:0090503 GO:1900153 GO:2000036
8	0.16	0.720	1.44	0.03	0.90	4by6A	GO:0046872
9	0.15	0.815	1.02	0.00	0.93	1qsdA	GO:0005737 GO:0005856 GO:0005874 GO:0007021 GO:0007023 GO:0015631 GO:0048487
10	0.15	0.693	0.81	0.13	0.90	5apxA	GO:0000122 GO:0000790 GO:0000978 GO:0000981 GO:0001080 GO:0001084 GO:0001135 GO:0001190 GO:0001191 GO:0003677 GO:0003682 GO:0003700 GO:0005634 GO:0005667 GO:0006351 GO:0006355 GO:0006366 GO:0008652 GO:0010691 GO:0042802 GO:0043565 GO:0045899 GO:0060261 GO:1903833
11	0.14	0.621	1.16	0.03	0.80	3nufA	GO:0006355
12	0.14	0.812	1.15	0.03	0.93	2x7rC	GO:0002223 GO:0005198 GO:0016020 GO:0016021 GO:0016032 GO:0019012 GO:0019031 GO:0019062 GO:0019064 GO:0019082 GO:0020002 GO:0030683 GO:0033644 GO:0039654 GO:0039663 GO:0044174 GO:0044175 GO:0046718 GO:0055036 GO:0075509 GO:0075512
13	0.14	0.790	1.36	0.00	0.93	3lidA	GO:0000155 GO:0000160 GO:0005622 GO:0023014
14	0.13	0.767	0.92	0.00	0.93	1ykeB	GO:0000122 GO:0001103 GO:0001105 GO:0001106 GO:0005634 GO:0006351 GO:0006355 GO:0016592 GO:0045944 GO:0070847
15	0.13	0.653	1.90	0.00	0.90	4a79A	GO:0005739 GO:0005740 GO:0005741 GO:0005743 GO:0008131 GO:0009055 GO:0009636 GO:0010044 GO:0010269 GO:0014063 GO:0016020 GO:0016021 GO:0016491 GO:0021762 GO:0032496 GO:0042420 GO:0042493 GO:0042803 GO:0045471 GO:0045964 GO:0048545 GO:0050660 GO:0050665 GO:0051412 GO:0055114 GO:0070062
16	0.13	0.746	0.91	0.03	0.90	1b54A	GO:0005622 GO:0030170
17	0.12	0.756	1.57	0.07	0.97	2d8eA	GO:0003824 GO:0009058 GO:0009073 GO:0016740 GO:0016832 GO:0046417
18	0.11	0.693	1.43	0.07	0.77	3sy1A	GO:0005829 GO:0030170
19	0.10	0.733	1.19	0.10	0.90	3tmbB	GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0003714	GO:0001191	GO:0001104	GO:0019207	GO:0019900	GO:0050839	GO:0044877	GO:0008017	GO:0046914	GO:0001608	GO:0001614	GO:0046906	GO:0044822	GO:0042803	GO:0008191
GO-Score	0.57	0.57	0.57	0.55	0.55	0.55	0.55	0.55	0.52	0.52	0.52	0.52	0.31	0.31	0.31
Biological Processes	GO:0035092	GO:0007127	GO:0043486	GO:0007140	GO:0010629	GO:0006461	GO:0043066	GO:2000113	GO:1902532	GO:1903507	GO:2000209	GO:0048513	GO:0006357	GO:0009653	GO:2000147	GO:0051247	GO:0010498	GO:0060828	GO:0042127	GO:0043068	GO:0000820	GO:0071174	GO:0006536	GO:0097194	GO:1901880	GO:0048666	GO:1990089	GO:0071173	GO:0031114	GO:0043297	GO:0071901	GO:1904030	GO:0031111	GO:0031346	GO:0071363	GO:0042176	GO:0008608	GO:0045165	GO:0006511	GO:0009896	GO:0031272	GO:0044089	GO:0000079	GO:0033554	GO:0061640	GO:0006929	GO:0014061	GO:0051345	GO:0002685	GO:0071804	GO:0007596	GO:0007187	GO:0006091	GO:0033198	GO:1901701	GO:1904124	GO:0033604	GO:0098662	GO:0010959	GO:0051050	GO:1903975	GO:0001775	GO:0043087	GO:0035588	GO:0006816	GO:0034109	GO:0035590	GO:0071417	GO:0030178	GO:0045071	GO:0030336	GO:1901253	GO:0002737	GO:0035456	GO:0010951	GO:0032956	GO:0030308	GO:0051607	GO:0043123	GO:0035455	GO:0034341
GO-Score	0.57	0.57	0.57	0.57	0.57	0.57	0.57	0.57	0.57	0.57	0.57	0.57	0.57	0.57	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.52	0.48	0.31	0.31	0.31	0.31	0.31	0.31	0.31	0.31	0.31	0.31	0.31	0.31
Cellular Component	GO:0098687	GO:0000795	GO:0031090	GO:0033267	GO:0031253	GO:0036477	GO:0005874	GO:0005815	GO:0099568	GO:0030427	GO:0070161	GO:0005635	GO:0098797	GO:0044297	GO:0070160	GO:0031256	GO:0043296	GO:0019897	GO:0001726	GO:0045178	GO:0031226	GO:0016323	GO:0098552	GO:0044853	GO:0009986	GO:0016021	GO:0005829	GO:0005654	GO:0031225	GO:0005771	GO:0005794	GO:0070062	GO:0016324
GO-Score	0.57	0.57	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.52	0.52	0.52	0.52	0.52	0.49	0.49	0.48	0.48	0.31	0.31	0.31	0.31	0.31

(a)	Cscore^GO is a combined measure for evaluating global and local similarity between query and template protein. It's range is [0-1] and higher values indicate more confident predictions.
(b)	TM-score is a measure of global structural similarity between query and template protein.
(c)	RMSD^a is the RMSD between residues that are structurally aligned by TM-align.
(d)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(e)	Cov represents the coverage of global structural alignment and is equal to the number of structurally aligned residues divided by length of the query protein.
(f)	The second table shows a consensus GO terms amongst the top scoring templates. The GO-Score associated with each prediction is defined as the average weight of the GO term, where the weights are assigned based on Cscore^GO of the template.

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

Please cite the following articles when you use the I-TASSER server:
1.	J Yang, R Yan, A Roy, D Xu, J Poisson, Y Zhang. The I-TASSER Suite: Protein structure and function prediction. Nature Methods, 12: 7-8, 2015.
2.	J Yang, Y Zhang. I-TASSER server: new development for protein structure and function predictions, Nucleic Acids Research, 43: W174-W181, 2015.
3.	A Roy, A Kucukural, Y Zhang. I-TASSER: a unified platform for automated protein structure and function prediction. Nature Protocols, 5: 725-738, 2010.
4.	Y Zhang. I-TASSER server for protein 3D structure prediction. BMC Bioinformatics, 9: 40, 2008.

I-TASSER results for job id Rv1028A

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]

[Click on result.tar.bz2 to download the tarball file including all modelling results listed on this page]