I-TASSER results

Input Sequence in FASTA format

>protein (94 residues)
MVTMTSWPSRLFAFTDNVCPPDACPLVPFGVNYYIYPVMWGGIGAAIATAVIGPFVSMLK
GWYMSFWPIISIAVITVTSIAGYAIAGFSERYWH

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MVTMTSWPSRLFAFTDNVCPPDACPLVPFGVNYYIYPVMWGGIGAAIATAVIGPFVSMLKGWYMSFWPIISIAVITVTSIAGYAIAGFSERYWH
Prediction	CCCCCCCCHHHHHHHHHCCCCCCCCCCCCEEEEEEEHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC
Conf.Score	9888888689999998668889999998646789974334547899999988888998888899999999999999999999999998887679
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MVTMTSWPSRLFAFTDNVCPPDACPLVPFGVNYYIYPVMWGGIGAAIATAVIGPFVSMLKGWYMSFWPIISIAVITVTSIAGYAIAGFSERYWH
Prediction	7344452343023105612467703303220323232133233233133223233133342332332333322223133333321322364348
	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

                   |                   |                   |                   |

Sec.Str
Seq

CCCCCCCCHHHHHHHHHCCCCCCCCCCCCEEEEEEEHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC
MVTMTSWPSRLFAFTDNVCPPDACPLVPFGVNYYIYPVMWGGIGAAIATAVIGPFVSMLKGWYMSFWPIISIAVITVTSIAGYAIAGFSERYWH

5ezmA3

0.10

0.95

1.09

MUSTER

--SPRSWGKQLIGMAIVAACTLNANHIPNSF--YRAYAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGMYLGFTVALLGHETVGRPAS-

5ezmA3

0.14

0.13

0.90

1.00

wMUSTER

---PRSWGKQLIGMAIVAAC--ASPVVALNAN---IPAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGMYLGFTVALLGHETVGRPAS-

5ezmA3

0.11

0.94

1.01

PPAS

--SPRSWGKQLIGMAIVAACG--LLASPV-LNANHIPAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGMYLGFTVALLGHETVGRPAS-

4qncA

0.16

0.13

0.82

0.91

MUSTER

-------MENLIGYVAAFLT--TVSFLPQVLRVV----QTRDIRNMYIMFFLGVVLWFVYGILRSDLPIILANVVTLFFVTIILYYKLTE----

5ezmA3

0.11

0.97

0.85

dPPAS

--SPRSWGKQLIGMAIVAACGLLASPVVATLNANHIPAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGMYLGFTVALLGHETVGRPAS-

2lonA

0.14

0.12

0.82

0.74

wdPPAS

MSANRRWWCVSEKLLRKTRES------PL-------PI---GLGGCLVVAAYRIYRLRSRG-HLIHTRVAAQACAVGAIMLGAVYTMYSDYVKR

5eybA1

0.19

0.15

0.80

0.88

wMUSTER

RWTAEHW-DYLERRMQNFCQT-------YSLDH--------QVADSLHEKRLGPLSSLVKLLVQEM-PSFT-RRTILRHLRALYIPGY-EKYSR

3b61A

0.24

0.18

0.77

0.80

wPPAS

LVIGTTWPS-IICYC--WLLAQTLAYIPTGI--Y----IWSGVGIVLIS-LLSRL-DLPA--------IIGMMLI-CAGVLI--INLLSRSTPH

5ezmA3

0.11

0.97

dPPAS2

--SPRSWGKQLIGMAIVAACGLLASPVVATLNANHIPAVWVAVAFVVMLLGIAVARLLLRRGVLPSVAVYAMGMYLGFTVALLGHETVGRPAS-

4x5mA

0.14

0.12

0.82

0.96

PPAS

-----DT-ILLTGLFAAFF---TFAFAP------IK--TIEGIVVMYIMFLTGVISWIAYGIMRSDFAVLIANIVTLFLAAPVLVITLINRRKK

(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=-1.13

Estimated TM-score = 0.57±0.14

Estimated RMSD = 6.1±3.8Å

Download Model 2

C-score=-3.06

Download Model 3

C-score=-4.08

Download Model 4

C-score=-3.22

Download Model 5

C-score=-3.57

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	5ezmA	0.789	2.46	0.074	0.947
2	2ficB	0.748	2.16	0.066	0.925
3	2v0oA	0.743	2.35	0.043	0.925
4	1i49A	0.742	2.28	0.053	0.915
5	5c1fA	0.740	2.24	0.043	0.915
6	3sogA	0.724	2.37	0.077	0.925
7	2q13A	0.722	2.59	0.074	0.925
8	4dylA	0.714	2.62	0.032	0.925
9	4wpcA	0.712	2.61	0.064	0.925
10	4ckgA	0.711	2.55	0.085	0.936

(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	17	3wmnX	BCL	Rep, Mult	85,88,89,92
2	0.08	13	4de6A	ACD	Rep, Mult	44,77,78,81,85
3	0.08	11	5kb2A	ZN	Rep, Mult	90,93,94
4	0.06	8	3ze3A	78N	Rep, Mult	52,56,66
5	0.04	6	3ze3D	78M	Rep, Mult	78,81,85,89
6	0.03	4	2xsiA	9NE	Rep, Mult	24,45,48,52,77,78
7	0.03	4	3wmmE	CRT	Rep, Mult	66,67,70,71
8	0.03	5	1vlgB	FE	Rep, Mult	40,80,83
9	0.03	4	1ocoB	HEA	Rep, Mult	74,75
10	0.01	2	1i4d1	III	Rep, Mult	9,12,15,16,19,20,46,49,53,56,57
11	0.01	1	1e7cA	HLT	Rep, Mult	9,53,56,57,60
12	0.01	2	1dxoA	DQN	Rep, Mult	7,41
13	0.01	1	3s8gA	OLC	Rep, Mult	6,10,67,71,74
14	0.01	2	5ezmA	MPG	Rep, Mult	41,81
15	0.01	1	2q68A	CA	Rep, Mult	30,32

	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	1yfeA	0.611	3.28	0.022	0.904	4.2.1.2	NA
2	0.060	1jswB	0.639	2.92	0.096	0.904	4.3.1.1	NA
3	0.060	3gzhA	0.601	3.41	0.056	0.904	4.3.2.2	NA
4	0.060	1mo7A	0.368	5.01	0.063	0.702	3.6.3.9	NA
5	0.060	2occN	0.648	3.07	0.118	0.947	1.9.3.1	59
6	0.060	2hvgA	0.539	4.15	0.011	0.904	4.3.2.2	NA
7	0.060	3d4sA	0.576	3.34	0.043	0.830	3.2.1.17	10,12,15
8	0.060	1qleA	0.559	3.57	0.043	0.883	1.9.3.1	NA
9	0.060	3bhgA	0.578	2.98	0.034	0.851	4.3.2.2	53
10	0.060	3gm1B	0.618	2.99	0.079	0.883	2.7.10.2	NA
11	0.060	1fohC	0.590	3.20	0.057	0.904	1.14.13.7	NA
12	0.060	1k62B	0.604	3.23	0.034	0.872	4.3.2.1	NA
13	0.060	1k04A	0.664	3.09	0.011	0.936	2.7.10.2	48,73
14	0.060	2pnoL	0.603	3.07	0.034	0.904	4.4.1.20	NA
15	0.060	3c20B	0.620	3.47	0.043	0.947	2.7.2.4	61,74
16	0.060	3b8eA	0.580	3.56	0.044	0.925	3.6.3.9	NA
17	0.060	2hroA	0.541	4.10	0.044	0.925	2.7.3.9	NA
18	0.060	1pn0C	0.593	3.14	0.092	0.883	1.14.13.7	22,39
19	0.060	3czoB	0.547	3.60	0.069	0.872	4.3.1.3	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	0.23	0.685	2.51	0.02	0.91	4avmA	GO:0001891 GO:0002102 GO:0005543 GO:0005737 GO:0005886 GO:0005938 GO:0006911 GO:0016020 GO:0030054 GO:0042995 GO:0060326 GO:0071800 GO:0097320
1	0.23	0.687	2.57	0.07	0.93	4atmA	GO:0005086 GO:0005543 GO:0005737 GO:0005802 GO:0005856 GO:0006897 GO:0007268 GO:0008021 GO:0015629 GO:0016020 GO:0030054 GO:0030672 GO:0031256 GO:0031410 GO:0043547 GO:0045202
2	0.22	0.729	2.53	0.02	0.93	4wpeA	GO:0000142 GO:0000144 GO:0000281 GO:0000917 GO:0005737 GO:0005856 GO:0005935 GO:0007049 GO:0007067 GO:0008092 GO:0044697 GO:0051301 GO:0090339
3	0.20	0.742	2.28	0.05	0.91	1i49A	GO:0001726 GO:0005525 GO:0005737 GO:0005829 GO:0005886 GO:0005913 GO:0005938 GO:0006928 GO:0007264 GO:0019904 GO:0030032 GO:0030036 GO:0030742 GO:0031529 GO:0032588 GO:0034315 GO:0048365 GO:0070273 GO:0098609 GO:0098641
4	0.18	0.707	2.31	0.07	0.90	2eflA	GO:0005086 GO:0005737 GO:0005764 GO:0005802 GO:0005856 GO:0005886 GO:0005905 GO:0005938 GO:0006897 GO:0008289 GO:0016020 GO:0016023 GO:0016192 GO:0031410 GO:0042802 GO:0043547
5	0.17	0.740	2.24	0.04	0.91	5c1fA	GO:0001786 GO:0005547 GO:0005737 GO:0005826 GO:0005829 GO:0005856 GO:0007049 GO:0007067 GO:0051301 GO:0070273 GO:1903475
6	0.17	0.785	2.45	0.07	0.95	5f15A	GO:0016020 GO:0016021 GO:0016740
7	0.17	0.682	2.82	0.06	0.95	1uruA	GO:0005543 GO:0005737 GO:0005829 GO:0005886 GO:0006887 GO:0006897 GO:0006937 GO:0007269 GO:0008104 GO:0032154 GO:0042052 GO:0045202 GO:0045313 GO:0048488 GO:0098793
8	0.16	0.743	2.35	0.04	0.93	2v0oA	GO:0001786 GO:0005546 GO:0005886 GO:0005905 GO:0006897 GO:0010324 GO:0016020 GO:0030136 GO:0035091 GO:0048268 GO:0072583 GO:0072659
9	0.15	0.587	3.61	0.03	0.96	3m3wB	GO:0005654 GO:0005737 GO:0005768 GO:0005802 GO:0005886 GO:0006897 GO:0008092 GO:0008289 GO:0016020 GO:0019855 GO:0045806 GO:0051044 GO:0051926 GO:0070062 GO:0097320
10	0.14	0.650	2.83	0.04	0.91	2efkA	GO:0001891 GO:0005086 GO:0005096 GO:0005654 GO:0005737 GO:0005764 GO:0005794 GO:0005802 GO:0005829 GO:0005856 GO:0005886 GO:0005938 GO:0006897 GO:0007154 GO:0007165 GO:0008289 GO:0016020 GO:0016192 GO:0030036 GO:0042802 GO:0042995 GO:0043231 GO:0043547 GO:0048471 GO:0051056 GO:0070062
11	0.13	0.645	2.67	0.03	0.90	4bneA	GO:0005737 GO:0005768 GO:0005769 GO:0005802 GO:0005829 GO:0005856 GO:0005886 GO:0005901 GO:0005925 GO:0006897 GO:0008092 GO:0008289 GO:0016020 GO:0030036 GO:0030054 GO:0030100 GO:0030659 GO:0031410 GO:0032587 GO:0042995 GO:0045806 GO:0055038 GO:0070300 GO:0070836 GO:0097320
12	0.12	0.685	2.53	0.03	0.91	3haiA	GO:0005543 GO:0005737 GO:0005768 GO:0005829 GO:0005886 GO:0006897 GO:0007015 GO:0008092 GO:0008289 GO:0016020 GO:0030054 GO:0030100 GO:0030137 GO:0030659 GO:0031410 GO:0032587 GO:0042995 GO:0043005 GO:0043209 GO:0043679 GO:0045202 GO:0045806 GO:0048471 GO:0048488 GO:0048666 GO:0048812 GO:0072657 GO:0090002 GO:0097320 GO:1900006
13	0.12	0.748	2.16	0.07	0.93	2ficB	GO:0005634 GO:0005737 GO:0006897 GO:0006997 GO:0007275 GO:0008283 GO:0015629 GO:0016020 GO:0016032 GO:0030018 GO:0030100 GO:0030154 GO:0030315 GO:0030424 GO:0031674 GO:0033268 GO:0042692 GO:0042802 GO:0043065 GO:0043194 GO:0045664 GO:0048156 GO:0048711 GO:0051015 GO:0060987 GO:0060988 GO:0070063 GO:0071156
14	0.11	0.636	3.04	0.05	0.93	3i2wA	GO:0000281 GO:0005543 GO:0005768 GO:0005829 GO:0005886 GO:0007053 GO:0007112 GO:0007269 GO:0008289 GO:0030100 GO:0030496 GO:0032154 GO:0036090 GO:0045211 GO:0045887 GO:0048488 GO:0061024 GO:0071212
15	0.11	0.680	2.56	0.03	0.91	3qniA	GO:0005543 GO:0005737 GO:0005768 GO:0005829 GO:0005886 GO:0006897 GO:0007015 GO:0008092 GO:0008289 GO:0016020 GO:0030054 GO:0030100 GO:0030137 GO:0030659 GO:0031410 GO:0032587 GO:0042995 GO:0043005 GO:0043209 GO:0043679 GO:0045202 GO:0045806 GO:0048471 GO:0048488 GO:0048666 GO:0048812 GO:0072657 GO:0090002 GO:0097320 GO:1900006
16	0.11	0.641	2.69	0.03	0.90	3q0kD	GO:0005215 GO:0005654 GO:0005737 GO:0005768 GO:0005769 GO:0005829 GO:0005856 GO:0005886 GO:0005901 GO:0005911 GO:0005913 GO:0005925 GO:0006897 GO:0008092 GO:0008289 GO:0016020 GO:0019898 GO:0030036 GO:0030100 GO:0030659 GO:0031410 GO:0032587 GO:0036010 GO:0042802 GO:0042995 GO:0043231 GO:0045806 GO:0048858 GO:0055038 GO:0070062 GO:0070300 GO:0070836 GO:0072584 GO:0097320 GO:0098609 GO:0098641
17	0.11	0.637	3.02	0.05	0.93	3i2wB	GO:0000281 GO:0005543 GO:0005768 GO:0005829 GO:0005886 GO:0007053 GO:0007112 GO:0007269 GO:0008289 GO:0030100 GO:0030496 GO:0032154 GO:0036090 GO:0045211 GO:0045887 GO:0048488 GO:0061024 GO:0071212
18	0.08	0.641	2.88	0.02	0.93	3syvB	GO:0005654 GO:0005737 GO:0005768 GO:0005802 GO:0005886 GO:0006897 GO:0008092 GO:0008289 GO:0016020 GO:0019855 GO:0045806 GO:0051044 GO:0051926 GO:0070062 GO:0097320

Consensus prediction of GO terms

Molecular Function	GO:0045296	GO:0017048	GO:0032550	GO:1901981	GO:0032561	GO:0035639	GO:0098632	GO:0005086
GO-Score	0.40	0.40	0.40	0.40	0.40	0.40	0.40	0.36
Biological Processes	GO:0007009	GO:0010324	GO:0070887	GO:0016477	GO:0006909	GO:0006935	GO:0070925	GO:0098916	GO:0090529	GO:0032232	GO:1902410	GO:0000280	GO:0090337	GO:0007155	GO:0034314	GO:0097581	GO:0030031	GO:0051125	GO:0035556	GO:0043547
GO-Score	0.46	0.46	0.46	0.46	0.46	0.46	0.46	0.45	0.43	0.43	0.43	0.43	0.43	0.40	0.40	0.40	0.40	0.40	0.40	0.36
Cellular Component	GO:0043234	GO:0044459	GO:0070382	GO:0098793	GO:0031252	GO:0099501	GO:0000399	GO:0032161	GO:0005940	GO:0005826	GO:0005912	GO:0000139	GO:0005911	GO:0005802	GO:0098589	GO:0000323
GO-Score	0.46	0.46	0.45	0.45	0.45	0.45	0.43	0.43	0.43	0.43	0.40	0.40	0.40	0.36	0.36	0.36

(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 Rv1567c

[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]