I-TASSER results

Input Sequence in FASTA format

>protein (100 residues)
MARGRVVCIGDAGCDCTPGVFRATAGGMPVLVVIESGTGGDQMARKATSPGKPAPTSGQY
RPVGGGNEVTVPKGHRLPPSPKPGQKWVNVDPTKNKSGRG

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MARGRVVCIGDAGCDCTPGVFRATAGGMPVLVVIESGTGGDQMARKATSPGKPAPTSGQYRPVGGGNEVTVPKGHRLPPSPKPGQKWVNVDPTKNKSGRG
Prediction	CCCCCEEEHCCCCCCCCCCEEEHCCCCCCEEEEEHCCCCCHHHHHCCCCCCCCCCCCCCCCCCCCCCEEEHCCCCCCCCCCCCCEEEEHCCCCCCCCCCC
Conf.Score	9987589975788878876455567997589999868986567656889998899888765689887677668877899999985778668888888899
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MARGRVVCIGDAGCDCTPGVFRATAGGMPVLVVIESGTGGDQMARKATSPGKPAPTSGQYRPVGGGNEVTVPKGHRLPPSPKPGQKWVNVDPTKNKSGRG
Prediction	7554302011434141233214233442200000332443451254435445434554615444646524335456244445444323213436556668
	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                  40                  60                  80                 100

                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCCCEEEHCCCCCCCCCCEEEHCCCCCCEEEEEHCCCCCHHHHHCCCCCCCCCCCCCCCCCCCCCCEEEHCCCCCCCCCCCCCEEEEHCCCCCCCCCCC
MARGRVVCIGDAGCDCTPGVFRATAGGMPVLVVIESGTGGDQMARKATSPGKPAPTSGQYRPVGGGNEVTVPKGHRLPPSPKPGQKWVNVDPTKNKSGRG

3rfuA

0.19

0.18

0.97

1.14

MUSTER

KAREQTGSAIRALLKLVPEAHRIKEDGSEEEVSLDNVAVGDLL---RVRPGEKIPVDGEVQEGRSFVDESMVTGEPIPVAKEASAKVIGATINQTGSGSD

3rfuA

0.21

0.19

0.92

1.17

wMUSTER

KAREQT---GSA-LKLVPEAHRIKEDGSEEEVSLDNVAVGDLLR---VRPGEKIPVDGEVQEGRSFVDESMVTGEPIPVAKEASAKVIGATINQTGS-HG

3j08A

0.15

0.97

1.10

MUSTER

RAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVI---VRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVGGE

3j08A

0.18

0.17

0.94

1.13

wMUSTER

RAKSRT---GEAIVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVI---VRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVGGE

2hc8A

0.16

0.14

0.89

0.98

wMUSTER

-------EAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVI---VRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGV-RG

3rfuA3

0.19

0.17

0.88

0.97

wMUSTER

--------TGSA-LKLVPEAHRIKEDGSEEEVSLDNVAVGDLLR---VRPGEKIPVDGEVQEGRSFVDESMVTGEPIPVAKEASAKVIGATINQTGSGSD

4umvA1

0.18

0.17

0.96

0.97

wMUSTER

WAASRARQGVSALMALKPETATRLRNGEREEVAINSLRPGDVIE---VAAGGRLPADGKLLSPFASFDESALTGESIPVERATGDKVPAGATSVDRL-EP

4umvA1

0.18

0.17

0.97

MUSTER

WAASRARQGVSALMALKPETATRLRNGEREEVAINSLRPGDVIE---VAAGGRLPADGKLLSPFASFDESALTGESIPVERATGDKVPAGATSVDRLSEP

2jtkA

0.14

0.12

0.85

0.67

dPPAS

HIKGHEGDPCLRSSDCIDGFCCARHFWTKICKPLHQG----EVCTKQRKKGSHGLEIFQRCDCAKGLSCKVWKDATYSSKARL-HVCQKI----------

2dj4A

0.25

0.22

0.87

0.62

wdPPAS

---GSS--VVDPSVKIAPGLGSGVRARVLQSFTVDSKAGLAPLEVRVLGPGLVEPVDGTYTPSQEGPSVKY-ADEEIPRSP----FKVKVLPTYDAS---

(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 5 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=-0.88

Estimated TM-score = 0.60±0.14

Estimated RMSD = 5.7±3.6Å

Download Model 2

C-score=-3.92

Download Model 3

C-score=-5.00

Download Model 4

C-score=-5.00

Download Model 5

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	3j08A	0.805	1.78	0.137	0.940
2	3rfuA	0.796	1.96	0.156	0.950
3	3ixzA2	0.771	2.10	0.104	0.950
4	2hc8A	0.752	2.03	0.133	0.890
5	3kdpA	0.745	2.28	0.125	0.950
6	2kijA	0.716	2.32	0.167	0.890
7	3ba6A	0.710	2.88	0.072	0.910
8	4umvA1	0.710	2.67	0.137	0.940
9	1mhsA1	0.655	2.41	0.094	0.800
10	3b8cA	0.622	2.54	0.124	0.810

(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	0.12	6	3kv5D	FE2	Rep, Mult	52,54,60,93
2	0.04	2	2evxA	MG	Rep, Mult	56,89,94
3	0.04	2	1bwnA	4IP	Rep, Mult	68,94
4	0.04	2	4uwdA	MN	Rep, Mult	52,54,93
5	0.02	1	3lsmA	SO3	Rep, Mult	99,100
6	0.02	1	2agvA	BHQ	Rep, Mult	16,52,69,70
7	0.02	1	1p6bA	ZN	Rep, Mult	75,91
8	0.02	1	1kj4B	III	Rep, Mult	81,90
9	0.02	1	3l26B	MG	Rep, Mult	78,79
10	0.02	1	3b5yA	ANP	Rep, Mult	97,98
11	0.02	1	3d5bD	MG	Rep, Mult	62,76
12	0.02	1	3g6wA	GTP	Rep, Mult	46,50
13	0.02	1	3fsyB	SCA	Rep, Mult	84,86,94
14	0.02	1	2agvA	PTY	Rep, Mult	32,45,48
15	0.02	1	3ar3A	PTY	Rep, Mult	6,8,9,13
16	0.02	1	3huzD	MG	Rep, Mult	55,62

	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	0.060	3bc9A	0.450	4.02	0.063	0.790	3.2.1.1	22,91
2	0.060	1mhsA	0.655	2.41	0.094	0.800	3.6.3.6	NA
3	0.060	1j0mA	0.460	4.36	0.055	0.820	4.2.2.12	NA
4	0.060	1uw8A	0.453	4.05	0.071	0.730	4.1.1.2	NA
5	0.060	1eulA	0.652	2.02	0.063	0.780	3.6.3.8	NA
6	0.060	3b8cA	0.622	2.54	0.124	0.810	3.6.3.6	NA
7	0.060	2jkpB	0.399	4.56	0.047	0.760	3.2.1.20	64
8	0.060	3a1cB	0.280	5.35	0.051	0.640	3.6.3.-	58
9	0.060	3b8eC	0.756	2.20	0.125	0.950	3.6.3.9	48
10	0.060	2qubA	0.449	4.86	0.021	0.900	3.1.1.3	NA
11	0.060	1bf2A	0.450	4.18	0.043	0.810	3.2.1.68	NA
12	0.060	1mo7A	0.313	4.68	0.010	0.590	3.6.3.9	41,65
13	0.060	1wkyA	0.457	4.00	0.072	0.820	3.2.1.78	NA
14	0.060	1j0kA	0.473	4.18	0.038	0.790	3.2.1.135	NA
15	0.060	3kv4A	0.513	4.01	0.030	0.870	1.14.11.27	22
16	0.060	1h1iB	0.447	3.82	0.045	0.700	1.13.11.24	NA
17	0.060	2eteA	0.445	3.74	0.057	0.720	1.2.3.4	NA
18	0.060	3ixzA	0.771	2.10	0.104	0.950	3.6.3.10	NA
19	0.060	1fi2A	0.446	3.73	0.057	0.720	1.2.3.4	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	0.18	0.790	2.08	0.12	0.96	3j09A	GO:0000166 GO:0005507 GO:0005524 GO:0005886 GO:0006810 GO:0006811 GO:0006812 GO:0006825 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0030001 GO:0046872 GO:0098655
1	0.17	0.716	2.32	0.17	0.89	2kijA	GO:0000166 GO:0001568 GO:0001701 GO:0001974 GO:0002082 GO:0004008 GO:0005375 GO:0005507 GO:0005524 GO:0005737 GO:0005770 GO:0005783 GO:0005794 GO:0005802 GO:0005829 GO:0005886 GO:0005887 GO:0006568 GO:0006584 GO:0006810 GO:0006811 GO:0006812 GO:0006825 GO:0006878 GO:0007005 GO:0007595 GO:0007626 GO:0010041 GO:0010043 GO:0010273 GO:0015677 GO:0015679 GO:0016020 GO:0016021 GO:0016323 GO:0016532 GO:0016787 GO:0018205 GO:0019430 GO:0019829 GO:0021702 GO:0021860 GO:0021954 GO:0030001 GO:0030140 GO:0030141 GO:0030198 GO:0030199 GO:0031069 GO:0031526 GO:0032767 GO:0034220 GO:0042093 GO:0042414 GO:0042415 GO:0042417 GO:0042428 GO:0043005 GO:0043025 GO:0043085 GO:0043086 GO:0043473 GO:0043588 GO:0046688 GO:0046872 GO:0048251 GO:0048286 GO:0048471 GO:0048812 GO:0051216 GO:0051353 GO:0051542 GO:0060003
2	0.15	0.753	2.22	0.12	0.95	3b8eA	GO:0000166 GO:0002028 GO:0005391 GO:0005524 GO:0005886 GO:0005890 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0006883 GO:0010107 GO:0010248 GO:0015991 GO:0016020 GO:0016021 GO:0016787 GO:0030007 GO:0030955 GO:0031402 GO:0036376 GO:0042383 GO:0043231 GO:0046872 GO:0051117 GO:0086009 GO:0090662 GO:1990573
3	0.13	0.771	2.10	0.10	0.95	3ixzA	GO:0000166 GO:0000287 GO:0005391 GO:0005524 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0006883 GO:0008900 GO:0010107 GO:0010248 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0030007 GO:0036376 GO:0043231 GO:0046872
4	0.13	0.760	2.14	0.14	0.95	3a3yA	GO:0000166 GO:0005391 GO:0005524 GO:0006810 GO:0006811 GO:0006813 GO:0006814 GO:0010248 GO:0016020 GO:0016021 GO:0016787 GO:0046872 GO:0090662
5	0.11	0.721	2.74	0.16	0.94	4bbjA	GO:0000166 GO:0005886 GO:0006812 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0046872 GO:0098655
6	0.10	0.670	2.27	0.06	0.81	3w5bA	GO:0000166 GO:0005388 GO:0005509 GO:0005524 GO:0005783 GO:0005789 GO:0005793 GO:0006810 GO:0006811 GO:0006816 GO:0006942 GO:0016020 GO:0016021 GO:0016529 GO:0016787 GO:0031448 GO:0031673 GO:0031674 GO:0033017 GO:0045988 GO:0046872 GO:0048471 GO:0070588
7	0.09	0.710	2.67	0.14	0.94	4umvA	GO:0000166 GO:0005886 GO:0006812 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0030001 GO:0046872 GO:0098655
8	0.09	0.655	2.41	0.09	0.80	1mhsA	GO:0000166 GO:0005524 GO:0005886 GO:0005887 GO:0006754 GO:0006810 GO:0006811 GO:0008553 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0043231 GO:0046872 GO:0051453 GO:1902600
9	0.07	0.622	2.54	0.12	0.81	3b8cA	GO:0000166 GO:0000287 GO:0005524 GO:0005886 GO:0005887 GO:0006754 GO:0006810 GO:0006811 GO:0008553 GO:0015991 GO:0015992 GO:0016020 GO:0016021 GO:0016787 GO:0016887 GO:0046872 GO:0051453
10	0.06	0.337	4.50	0.01	0.62	4djdA	GO:0005509 GO:0008168 GO:0015977 GO:0016740 GO:0031419 GO:0032259 GO:0042558 GO:0044237 GO:0046872 GO:0102036
11	0.06	0.326	4.94	0.09	0.66	1f5sA	GO:0000287 GO:0004647 GO:0005737 GO:0006564 GO:0008152 GO:0008652 GO:0016311 GO:0016787 GO:0016791 GO:0046872
12	0.06	0.336	4.86	0.03	0.66	3n28A	GO:0000287 GO:0004647 GO:0005737 GO:0006545 GO:0006564 GO:0008152 GO:0008652 GO:0016311 GO:0016787 GO:0016791 GO:0046872
13	0.06	0.343	4.90	0.04	0.72	4q4aA	GO:0000166 GO:0005524 GO:0006810 GO:0006869 GO:0016020 GO:0016021 GO:0016887 GO:0034040 GO:0042626 GO:0046872 GO:0055085
14	0.06	0.302	5.55	0.08	0.69	4tu3X	GO:0004438 GO:0005783 GO:0005789 GO:0005797 GO:0016020 GO:0016021 GO:0016787 GO:0016791 GO:0030173 GO:0030176 GO:0035339 GO:0036092 GO:0042578 GO:0043812 GO:0043813 GO:0046856
15	0.06	0.287	4.32	0.05	0.53	2yj4B	GO:0000166 GO:0005887 GO:0006812 GO:0008900 GO:0016020 GO:0016021 GO:0016787 GO:0019829 GO:0030001 GO:0035434 GO:0043231 GO:0043682 GO:0046872 GO:0098655 GO:1902600
16	0.06	0.306	4.88	0.05	0.61	2j9lC	GO:0000139 GO:0000166 GO:0005216 GO:0005247 GO:0005254 GO:0005524 GO:0005765 GO:0005768 GO:0005794 GO:0005886 GO:0005887 GO:0006810 GO:0006811 GO:0006821 GO:0007588 GO:0010008 GO:0015297 GO:0016020 GO:0016021 GO:0031404 GO:0034220 GO:0045177 GO:0055085 GO:1902476 GO:1903959
17	0.06	0.312	4.69	0.08	0.62	3e81A	GO:0005829 GO:0008781 GO:0016311 GO:0016740 GO:0016779 GO:0016787 GO:0019143 GO:0046872
18	0.06	0.307	5.02	0.03	0.67	1wr8B	GO:0000287 GO:0005975 GO:0008967 GO:0016311 GO:0016787 GO:0046872

Consensus prediction of GO terms

Molecular Function	GO:0005524	GO:0005391	GO:0043682	GO:0008047	GO:0016531	GO:0031420	GO:0019899
GO-Score	0.56	0.36	0.35	0.35	0.35	0.30	0.30
Biological Processes	GO:0015988	GO:0071805	GO:0090662	GO:0071436	GO:0030004	GO:0055078	GO:0055075	GO:0010248	GO:0071451	GO:0001944	GO:0009072	GO:0006801	GO:0009712	GO:0018193	GO:0031175	GO:0043009	GO:0048858	GO:0010039	GO:0051541	GO:0030879	GO:0098869	GO:0021884	GO:0061687	GO:0043467	GO:0042325	GO:0006586	GO:0006119	GO:0055070	GO:1901605	GO:0071822	GO:0035434	GO:1903578	GO:0001942	GO:0021859	GO:0001501	GO:0007589	GO:0085029	GO:0007610	GO:0044092	GO:0048771	GO:1901160	GO:1990169	GO:0046916	GO:0002294	GO:0051341	GO:0048730	GO:0044093	GO:0061448	GO:0032941	GO:0030324	GO:0009893	GO:0021533	GO:0021694	GO:0009101	GO:0006996	GO:0010959	GO:0042391	GO:0098739
GO-Score	0.53	0.53	0.53	0.53	0.53	0.53	0.53	0.36	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.30	0.30	0.30
Cellular Component	GO:0031226	GO:0036477	GO:0099503	GO:0005903	GO:0031253	GO:0030133	GO:0005798	GO:0030136	GO:0098791	GO:0044297	GO:0005768	GO:0090533	GO:0098797
GO-Score	0.57	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.35	0.30	0.30

(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 Rv1954A

[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]