I-TASSER results

Input Sequence in FASTA format

>protein (105 residues)
MTDRIHVQPAHLRQAAAHHQQTADYLRTVPSSHDAIRESLDSLGPIFSELRDTGRELLEL
RKQCYQQQADNHADIAQNLRTSAAMWEQHERAASRSLGNIIDGSR

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MTDRIHVQPAHLRQAAAHHQQTADYLRTVPSSHDAIRESLDSLGPIFSELRDTGRELLELRKQCYQQQADNHADIAQNLRTSAAMWEQHERAASRSLGNIIDGSR
Prediction	CCCCCHCCHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCC
Conf.Score	997745587999999999999999999756556899999998756779999999999999999999999999999999999999999999999999986578999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MTDRIHVQPAHLRQAAAHHQQTADYLRTVPSSHDAIRESLDSLGPIFSELRDTGRELLELRKQCYQQQADNHADIAQNLRTSAAMWEQHERAASRSLGNIIDGSR
Prediction	865424333520452364364025204414643541353153123122404620341143245025633753453164144325314534653264046235788
	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

CCCCCHCCHHHHHHHHHHHHHHHHHHHHCCCCHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCC
MTDRIHVQPAHLRQAAAHHQQTADYLRTVPSSHDAIRESLDSLGPIFSELRDTGRELLELRKQCYQQQADNHADIAQNLRTSAAMWEQHERAASRSLGNIIDGSR

3sf4A2

0.10

0.96

1.26

MUSTER

--GEFP-VRDALQAAVDFYEENLSLVTALGD-RAAQGRAFGNLGNTHYLLGNFRDAVIAHEQRLLIAKEFDKAAERRAYSNLGNAYIFLFETASEYYKKTLLLAR

3zbhA

0.13

0.11

0.85

0.88

dPPAS

------LTPEELRGVARQYNVESSNVTEL---IARLDQMSHTLQGIWGASSEAFIQQYQELRPSFEKMAVLLNEVGQQLHNSATILEDTDQQIASQIR-------

3zbhA

0.15

0.12

0.84

1.20

wdPPAS

------LTPEELRGVARQYNVESSNVTELIARLDQMSHTLQGIG----ASSEAFIQQYQELRPSFEKMAVLLNEVGQQLHNSATILEDTDQQIASQIR-------

3sf4A2

0.10

0.94

1.27

wMUSTER

FPEEV---RDALQAAVDFYEENLSLVTALGD-RAAQGRAFGNLGNTHYLLGNFRDAVIAHEQRLLIAKEFDKAAERRAYSNLGNAYIFLFETASEYYKKTLL--R

3zbhA

0.14

0.11

0.84

1.41

wPPAS

------LTPEELRGVARQYNVESSNVTEL---IARLDQMSHTLQGI-GASSEAFIQQYQELRPSFEKMAVLLNEVGQQLHNSATILEDTDQQIASQIR-------

3zbhA

0.13

0.11

0.85

1.36

dPPAS2

------LTPEELRGVARQYNVESSNVTEL---IARLDQMSHTLQGIWGASSEAFIQQYQELRPSFEKMAVLLNEVGQQLHNSATILEDTDQQIASQIR-------

3zbhA

0.14

0.11

0.84

1.29

PPAS

------LTPEELRGVARQYNVESSNVTEL---IARLDQMSHTLQGI-GASSEAFIQQYQELRPSFEKMAVLLNEVGQQLHNSATILEDTDQQIASQIR-------

3gvmA

0.17

0.15

0.89

1.40

Env-PPAS

MSQ-IKLTPEELRSSAQKYTAGSQQVTEV---LNLLTQEQAVIDENWDSTFDSFEAQFNELSPKITEFAQLLEDINQQLLKVADIIEQTDADIASQI--------

3ceqB1

0.14

0.11

0.79

1.16

MUSTER

-----LVPRG---SAVPLCKQALEDLEKTGHDHPDVATMLNILALVYRDQNKYKEAAHLLNDALAIREKTLHPAVAATLNNLAVLYGKRGK--------------

3gvmA

0.17

0.15

0.89

0.80

dPPAS

MSQ-IKLTPEELRSSAQKYTAGSQQVTEV---LNLLTQEQAVIDENWGSTFDSFEAQFNELSPKITEFAQLLEDINQQLLKVADIIEQTDADIASQI--------

(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=-1.82

Estimated TM-score = 0.49±0.15

Estimated RMSD = 7.9±4.4Å

Download Model 2

C-score=-1.09

Download Model 3

C-score=-2.84

Download Model 4

C-score=-1.78

Download Model 5

C-score=-2.01

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	4uosA	0.752	2.52	0.059	0.962
2	4whjA2	0.662	2.87	0.076	0.943
3	1w2wA	0.657	3.16	0.061	0.914
4	3ljbA	0.652	2.90	0.095	0.943
5	1z7qp	0.638	3.30	0.061	0.933
6	2yvkA	0.636	3.39	0.081	0.924
7	3p0kA	0.634	2.95	0.068	0.876
8	1pv3A	0.628	3.01	0.090	0.914
9	4zeoH	0.628	3.12	0.084	0.886
10	2a0uA	0.627	3.30	0.146	0.905

(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	0.07	3	1ow7B	III	Rep, Mult	41,44,45,48,51,58,62,65,66
2	0.05	2	3u90A	SDS	Rep, Mult	16,76,80,84
3	0.05	2	2vrzA	ZN	Rep, Mult	87,90
4	0.03	1	2j9tA	BO3	Rep, Mult	60,61,65,74,75,79
5	0.02	1	2onhA	MN	Rep, Mult	21,24,28
6	0.02	1	2vs0B	ZN	Rep, Mult	24,73
7	0.02	1	3j000	PEV	Rep, Mult	70,77
8	0.02	1	3ubrA	HEC	Rep, Mult	6,8
9	0.02	1	1mz9B	VDY	Rep, Mult	43,46,50
10	0.02	1	1bjyB	CTC	Rep, Mult	93,97,100
11	0.02	1	1t64A	CA	Rep, Mult	69,72
12	0.02	1	1ow7C	III	Rep, Mult	40,41,44,45,48
13	0.02	1	2w0sB	BVP	Rep, Mult	79,83,86
14	0.02	1	2x64A	GSH	Rep, Mult	48,49
15	0.02	1	3v2d2	MG	Rep, Mult	57,61
16	0.02	1	3t1gA	ZN	Rep, Mult	34,38

	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	0.122	1fr0A	0.612	3.14	0.108	0.886	2.7.13.3	63
2	0.060	2hz0B	0.494	3.48	0.173	0.743	2.7.10.2	24
3	0.060	1c17M	0.571	3.39	0.041	0.895	3.6.3.14	NA
4	0.060	3ewhA	0.561	3.51	0.109	0.848	2.7.10.1	17
5	0.060	1w2wM	0.587	3.66	0.110	0.943	5.3.1.23	15,58
6	0.060	1opjB	0.537	3.73	0.128	0.838	2.7.10.2,2.7.1.112	NA
7	0.060	1k04A	0.454	3.36	0.078	0.705	2.7.10.2	60,69,76,78
8	0.060	2z60A	0.546	3.66	0.137	0.857	2.7.10.2	79
9	0.060	3jzlA	0.538	4.27	0.048	0.905	4.4.1.8	NA
10	0.060	2et6A	0.579	3.49	0.076	0.838	1.1.1.-	NA
11	0.060	1y6bA	0.427	4.21	0.052	0.667	2.7.10.1,2.7.1.112	NA
12	0.060	2r25A	0.540	3.46	0.077	0.838	2.7.13.3	8,43,63
13	0.060	1gpjA	0.547	3.87	0.078	0.952	1.2.1.70	NA
14	0.060	2pziA	0.564	3.62	0.067	0.857	2.7.11.1	NA
15	0.060	3clyA	0.503	4.12	0.105	0.895	2.7.10.1	NA
16	0.060	2chlA	0.546	2.85	0.040	0.762	2.7.11.1,2.7.1.-	NA
17	0.060	3gwlA	0.549	3.06	0.020	0.781	1.8.3.2	NA
18	0.060	3c20B	0.554	3.62	0.019	0.886	2.7.2.4	57
19	0.060	3gqlA	0.453	4.36	0.111	0.819	2.7.10.1	NA
20	0.060	3cc6A	0.583	3.22	0.111	0.829	2.7.10.2	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	0.11	0.525	2.64	0.06	0.71	3s84B	GO:0001523 GO:0002227 GO:0005319 GO:0005507 GO:0005576 GO:0005615 GO:0005769 GO:0005788 GO:0005829 GO:0006695 GO:0006810 GO:0006869 GO:0006982 GO:0007159 GO:0008203 GO:0008289 GO:0009986 GO:0010873 GO:0010898 GO:0015485 GO:0016209 GO:0017127 GO:0019430 GO:0030300 GO:0031102 GO:0031210 GO:0032374 GO:0033344 GO:0033700 GO:0034361 GO:0034364 GO:0034371 GO:0034372 GO:0034375 GO:0034378 GO:0034380 GO:0034445 GO:0035634 GO:0042157 GO:0042158 GO:0042627 GO:0042632 GO:0042744 GO:0042803 GO:0043691 GO:0044240 GO:0044267 GO:0045723 GO:0046470 GO:0051006 GO:0055088 GO:0060228 GO:0065005 GO:0070062 GO:0070328 GO:0072562
1	0.10	0.639	2.87	0.10	0.93	3ljbB	GO:0000166 GO:0002376 GO:0003924 GO:0005525 GO:0005634 GO:0005737 GO:0005783 GO:0005789 GO:0005829 GO:0006915 GO:0006952 GO:0007165 GO:0009615 GO:0016020 GO:0031965 GO:0034340 GO:0045071 GO:0045087 GO:0048471 GO:0051607 GO:0060337
2	0.10	0.636	2.92	0.06	0.92	4whjA	GO:0000166 GO:0002376 GO:0003924 GO:0005525 GO:0005634 GO:0005643 GO:0005737 GO:0005829 GO:0006810 GO:0006952 GO:0009615 GO:0015031 GO:0035455 GO:0045087 GO:0046822 GO:0051028 GO:0051607 GO:0051726 GO:0060337
3	0.10	0.629	3.12	0.10	0.90	4ldqB	GO:0005634 GO:0005730 GO:0005737 GO:0005829 GO:0008652 GO:0009086 GO:0016853 GO:0019284 GO:0019509 GO:0042802 GO:0042995 GO:0044237 GO:0044249 GO:0046523
4	0.10	0.636	3.39	0.08	0.92	2yvkA	GO:0005737 GO:0008652 GO:0009086 GO:0016853 GO:0019284 GO:0019509 GO:0044237 GO:0044249 GO:0046523
5	0.09	0.675	3.06	0.06	0.93	1w2wA	GO:0005634 GO:0005737 GO:0008652 GO:0009086 GO:0016853 GO:0019284 GO:0019509 GO:0044237 GO:0044249 GO:0046523
6	0.08	0.639	3.15	0.14	0.91	2a0uA	GO:0005634 GO:0005737 GO:0008652 GO:0009086 GO:0016853 GO:0019284 GO:0019509 GO:0044237 GO:0044249 GO:0046523
7	0.08	0.651	3.26	0.08	0.91	1t9kC	GO:0005737 GO:0008652 GO:0009086 GO:0016853 GO:0019284 GO:0019509 GO:0044237 GO:0044249 GO:0046523
8	0.08	0.564	3.47	0.06	0.82	3zvrA	GO:0000166 GO:0001917 GO:0002031 GO:0003924 GO:0005525 GO:0005737 GO:0005794 GO:0005856 GO:0005874 GO:0005886 GO:0006897 GO:0006898 GO:0007032 GO:0007605 GO:0008021 GO:0008022 GO:0008344 GO:0016787 GO:0019901 GO:0030117 GO:0031623 GO:0031749 GO:0032403 GO:0042802 GO:0043196 GO:0043209 GO:0043234 GO:0044822 GO:0045202 GO:0046983 GO:0050998 GO:0051262 GO:0051932 GO:0070062 GO:0072583 GO:1901998 GO:1903423
9	0.08	0.581	3.70	0.07	0.90	5a3fB	GO:0000166 GO:0001917 GO:0003924 GO:0005525 GO:0005737 GO:0005739 GO:0005794 GO:0005856 GO:0005874 GO:0006897 GO:0007416 GO:0014069 GO:0016787 GO:0030424 GO:0031798 GO:0031802 GO:0043083 GO:0043197 GO:0044327 GO:0045202 GO:0046847 GO:0048471 GO:0050998 GO:0051491 GO:0061001 GO:0061002 GO:0070062
10	0.08	0.632	2.96	0.03	0.92	4x0rA	GO:0000166 GO:0002376 GO:0003924 GO:0005525 GO:0005634 GO:0005643 GO:0005737 GO:0005829 GO:0006810 GO:0006952 GO:0009615 GO:0015031 GO:0035455 GO:0045087 GO:0046822 GO:0051028 GO:0051607 GO:0051726 GO:0060337
11	0.07	0.575	3.29	0.06	0.89	4bejB	GO:0000166 GO:0000266 GO:0001836 GO:0003374 GO:0003924 GO:0005525 GO:0005737 GO:0005739 GO:0005741 GO:0005777 GO:0005794 GO:0005829 GO:0005874 GO:0005903 GO:0005905 GO:0006897 GO:0006921 GO:0008289 GO:0010821 GO:0012501 GO:0012505 GO:0015630 GO:0016020 GO:0016559 GO:0016787 GO:0030054 GO:0030672 GO:0031410 GO:0031625 GO:0032459 GO:0042802 GO:0042803 GO:0043065 GO:0043231 GO:0043234 GO:0043653 GO:0045202 GO:0048471 GO:0050714 GO:0051289 GO:0060047 GO:0061025 GO:0070266 GO:0070584 GO:0070585 GO:0090141 GO:0090149 GO:0090200 GO:1900063 GO:1903146 GO:1903578 GO:2001244
12	0.07	0.582	3.43	0.08	0.88	3snhA	GO:0000166 GO:0001917 GO:0002031 GO:0003924 GO:0005525 GO:0005737 GO:0005794 GO:0005856 GO:0005874 GO:0005886 GO:0006897 GO:0006898 GO:0007032 GO:0007605 GO:0008021 GO:0008022 GO:0008344 GO:0016787 GO:0019901 GO:0030117 GO:0031623 GO:0031749 GO:0032403 GO:0042802 GO:0043196 GO:0043209 GO:0043234 GO:0044822 GO:0045202 GO:0046983 GO:0048013 GO:0050998 GO:0051262 GO:0051932 GO:0070062 GO:0072583 GO:1901998 GO:1903423
13	0.07	0.616	3.33	0.04	0.90	1fntc	GO:0000502 GO:0006508 GO:0008537 GO:0061136
14	0.07	0.577	3.25	0.08	0.82	3szrA	GO:0000166 GO:0002376 GO:0003924 GO:0005525 GO:0005634 GO:0005737 GO:0005783 GO:0005789 GO:0005829 GO:0006915 GO:0006952 GO:0007165 GO:0009615 GO:0016020 GO:0031965 GO:0034340 GO:0045071 GO:0045087 GO:0048471 GO:0051607 GO:0060337
15	0.07	0.586	3.63	0.07	0.90	1t5oA	GO:0008652 GO:0009086 GO:0016853 GO:0019284 GO:0044237 GO:0044249 GO:0046523
16	0.07	0.638	3.31	0.06	0.93	1z7qc	GO:0000502 GO:0006508 GO:0008537 GO:0061136
17	0.07	0.511	4.04	0.07	0.89	4uukB	GO:0000166 GO:0001917 GO:0002031 GO:0003924 GO:0005525 GO:0005737 GO:0005794 GO:0005856 GO:0005874 GO:0005886 GO:0006897 GO:0006898 GO:0007032 GO:0007605 GO:0008021 GO:0008022 GO:0008344 GO:0016787 GO:0019901 GO:0030117 GO:0031623 GO:0031749 GO:0032403 GO:0042802 GO:0043196 GO:0043209 GO:0043234 GO:0044822 GO:0045202 GO:0046983 GO:0048013 GO:0050998 GO:0051262 GO:0051932 GO:0070062 GO:0072583 GO:1901998 GO:1903423
18	0.07	0.468	4.27	0.10	0.83	2yc4C	GO:0000166 GO:0005525 GO:0005737 GO:0005856 GO:0007264 GO:0030992 GO:0031514 GO:0042995

Consensus prediction of GO terms

Molecular Function	GO:0017111	GO:0035639	GO:0032550	GO:0032561	GO:0016861
GO-Score	0.39	0.39	0.39	0.39	0.38
Biological Processes	GO:0051234	GO:0098542	GO:0071357	GO:0019221	GO:0002252	GO:0009615	GO:0033353	GO:0000097	GO:0071267
GO-Score	0.41	0.39	0.39	0.39	0.39	0.39	0.38	0.38	0.38
Cellular Component	GO:0043231	GO:0005829
GO-Score	0.56	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 Rv0027

[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]