I-TASSER results

Input Sequence in FASTA format

>protein (132 residues)
MPNHDYRELAAVFAGGALGALARAALSALAIPDPARWPWPTFTVNVVGAFLVGYFTTRLL
ERLPLSSYRRPLLGTGLCGGLTTFSTMQVETISMIEHGHWGLAAAYSVVSITLGLLAVHL
ATVLVRRVRIRR

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MPNHDYRELAAVFAGGALGALARAALSALAIPDPARWPWPTFTVNVVGAFLVGYFTTRLLERLPLSSYRRPLLGTGLCGGLTTFSTMQVETISMIEHGHWGLAAAYSVVSITLGLLAVHLATVLVRRVRIRR
Prediction	CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHCHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC
Conf.Score	998558999999999999999999999987567889978999999999999999999999867888667344543344456778999999999999898899999999999999999999999999998759
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 \| \| \| \| \| \| MPNHDYRELAAVFAGGALGALARAALSALAIPDPARWPWPTFTVNVVGAFLVGYFTTRLLERLPLSSYRRPLLGTGLCGGLTTFSTMQVETISMIEHGHWGLAAAYSVVSITLGLLAVHLATVLVRRVRIRR
Prediction	565451320000122132113333301312443443211011311330032113110202333413443220121133133123113332013014544222012123313311330133033103304658
	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                 120

                   |                   |                   |                   |                   |                   |

Sec.Str
Seq

CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHCHHHHHHHHHHHHHHHHHHHHCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC
MPNHDYRELAAVFAGGALGALARAALSALAIPDPARWPWPTFTVNVVGAFLVGYFTTRLLERLPLSSYRRPLLGTGLCGGLTTFSTMQVETISMIEHGHWGLAAAYSVVSITLGLLAVHLATVLVRRVRIRR

5a40A

0.34

0.33

0.96

3.43

MUSTER

-LTYAPLNFIAIGIGATLGAWLRWVLGLKLN--GAGWPWGTLTANLVGGYLIGVMVALIASHPEWPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRLLL--R

5a40A

0.33

0.32

0.96

3.10

dPPAS

-LTYAPLNFIAIGIGATLGAWLRWVLGLKLN--GAGWPWGTLTANLVGGYLIGVMVALIASHPEWPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRLLLR--

5a40A

0.33

0.32

0.96

5.07

wdPPAS

-LTYAPLNFIAIGIGATLGAWLRWVLGLKLNG--AGWPWGTLTANLVGGYLIGVMVALIASHPEWPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRLLLR--

5a40A

0.34

0.33

0.95

4.35

wMUSTER

--TYAPLNFIAIGIGATLGAWLRWVLGLKLNG--AGWPWGTLTANLVGGYLIGVMVALIASHPEWPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRLLL--R

5a40A

0.34

0.33

0.96

6.28

wPPAS

-LTYAPLNFIAIGIGATLGAWLRWVLGLKLNG--AGWPWGTLTANLVGGYLIGVMVALIASHPEWPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRLLL--R

5a40A

0.33

0.32

0.96

8.38

dPPAS2

-LTYAPLNFIAIGIGATLGAWLRWVLGLKLN--GAGWPWGTLTANLVGGYLIGVMVALIASHPEWPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRLLLR--

5a40A

0.34

0.33

0.96

4.59

PPAS

-LTYAPLNFIAIGIGATLGAWLRWVLGLKLNG--AGWPWGTLTANLVGGYLIGVMVALIASHPEWPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRLLL--R

5a40A

0.34

0.33

0.96

6.03

Env-PPAS

-LTYAPLNFIAIGIGATLGAWLRWVLGLKLNG--AGWPWGTLTANLVGGYLIGVMVALIASHPEWPAWIRLAAVTGFLGGLTTFSTFSAETVDMLCRGVYATAAAYAGASLAGSLAMTGLGLATVRLLL--R

5a43A

0.27

0.25

0.92

3.07

MUSTER

I-----KSLFAVIIGGSVGCTLRWLLSTKFNSLFPNLPPGTLVVNLLAGLIIGTLAYFLRQPH--LDPFWKLITTGLCGGLSTFSTFSVEVFALLQAGNYIWALTSVLVHVIGSLITALGFFIITILF----

5a43A

0.27

0.25

0.92

2.71

dPPAS

-----IKSLFAVIIGGSVGCTLRWLLSTKFNSLFPNLPPGTLVVNLLAGLIIGTLAYFLRQPHL--DPFWKLITTGLCGGLSTFSTFSVEVFALLQAGNYIWALTSVLVHVIGSLITALGFFIITILF----

(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 1 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=1.86

Estimated TM-score = 0.98±0.05

Estimated RMSD = 1.1±1.1Å

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	5a40A	0.943	0.69	0.331	0.962
2	5a43A	0.889	0.78	0.281	0.917
3	4a01A	0.589	4.11	0.069	0.864
4	3hd6A	0.588	3.05	0.063	0.742
5	2pftA	0.587	3.64	0.023	0.841
6	1z98A	0.583	3.85	0.117	0.833
7	4cz8A	0.580	4.41	0.086	0.955
8	3k07A	0.579	3.98	0.040	0.864
9	3g61A4	0.579	3.31	0.031	0.773
10	2b2jA	0.578	3.23	0.071	0.750

(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	0.10	3	5a41A	F	Rep, Mult	45,49,114
2	0.10	3	5a41C	F	Rep, Mult	42,45,87,106,110
3	0.09	4	2zd9D	K	Rep, Mult	85,86,113
4	0.05	2	2pywB	EDO	Rep, Mult	87,94,106
5	0.05	2	1fx8A	GOL	Rep, Mult	20,21,74,76,79
6	0.05	2	3gjcB	BOG	Rep, Mult	80,81,84
7	0.02	1	2wsc2	CLA	Rep, Mult	19,26
8	0.02	1	1azs1	III	Rep, Mult	15,16,18,22,26,44,48,49
9	0.02	1	2npjA	IMD	Rep, Mult	43,46,47
10	0.02	1	2r9rB	PGW	Rep, Mult	38,39
11	0.02	1	1jb0M	CLA	Rep, Mult	120,123,124,127
12	0.02	1	5a43A	DMU	Rep, Mult	95,96,98,100

	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	0.066	1wcrA	0.450	3.03	0.043	0.606	2.7.1.69	77
2	0.060	1qd1B	0.420	4.07	0.056	0.629	2.1.2.5,4.3.1.4	NA
3	0.060	2ewgA	0.518	3.90	0.016	0.765	2.5.1.10	NA
4	0.060	2gv9B	0.523	3.98	0.047	0.788	2.7.7.7	58
5	0.060	2pdaA	0.521	4.79	0.064	0.856	1.2.7.1	NA
6	0.060	2pywA	0.550	4.60	0.070	0.886	2.7.1.100	NA
7	0.060	2wghB	0.518	4.21	0.041	0.780	1.17.4.1	78
8	0.060	2bq1I	0.561	3.93	0.072	0.856	1.17.4.1	106
9	0.060	1d8cA	0.507	4.17	0.073	0.788	2.3.3.9	NA
10	0.060	1clqA	0.477	4.38	0.054	0.788	2.7.7.7	79,81,113
11	0.060	1uzrB	0.538	4.22	0.047	0.871	1.17.4.1	106
12	0.060	1biqB	0.523	4.17	0.039	0.864	1.17.4.1	NA
13	0.060	3lomA	0.537	4.08	0.039	0.826	2.5.1.10	21,24
14	0.060	2uw1B	0.482	4.48	0.024	0.803	1.14.99.6	NA
15	0.060	3hf1B	0.497	4.31	0.035	0.788	1.17.4.1	NA
16	0.060	1y8bA	0.428	4.91	0.035	0.750	2.3.3.9	NA
17	0.060	2j2fA	0.510	4.08	0.016	0.773	1.14.19.2,1.14.99.6	NA
18	0.060	2oa6D	0.514	3.81	0.056	0.735	4.2.3.9	NA
19	0.060	1b0pA	0.524	4.78	0.064	0.856	1.2.7.1	NA
20	0.060	2pfdB	0.508	3.82	0.063	0.750	2.1.2.5,4.3.1.4	50,72,76

(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	0.54	0.943	0.69	0.33	0.96	5a40A	GO:0005886 GO:0005887 GO:0006810 GO:0015103 GO:0015698 GO:0016020 GO:0016021 GO:0034220
1	0.49	0.924	0.80	0.27	0.95	5a43B	GO:0005886 GO:0005887 GO:0006810 GO:0015103 GO:0015698 GO:0016020 GO:0016021 GO:0034220
2	0.07	0.494	3.39	0.08	0.66	5i32A	GO:0000326 GO:0005215 GO:0005618 GO:0005773 GO:0005774 GO:0005794 GO:0005886 GO:0005887 GO:0006810 GO:0006833 GO:0009505 GO:0009506 GO:0009507 GO:0009705 GO:0009941 GO:0009992 GO:0015200 GO:0015250 GO:0015254 GO:0015793 GO:0016020 GO:0016021 GO:0042807 GO:0072489
3	0.07	0.517	4.46	0.10	0.85	1j4nA	GO:0003094 GO:0003097 GO:0005215 GO:0005223 GO:0005267 GO:0005372 GO:0005634 GO:0005886 GO:0005887 GO:0005903 GO:0006182 GO:0006810 GO:0006813 GO:0006833 GO:0006884 GO:0008519 GO:0009925 GO:0009992 GO:0015079 GO:0015168 GO:0015250 GO:0015254 GO:0015670 GO:0015696 GO:0015793 GO:0016020 GO:0016021 GO:0016323 GO:0016324 GO:0019233 GO:0019725 GO:0020003 GO:0021670 GO:0022857 GO:0030104 GO:0030184 GO:0030185 GO:0030335 GO:0030424 GO:0030950 GO:0031526 GO:0031965 GO:0032127 GO:0032940 GO:0033363 GO:0033554 GO:0034644 GO:0035377 GO:0035378 GO:0035379 GO:0042060 GO:0042383 GO:0042493 GO:0043066 GO:0044241 GO:0045177 GO:0045766 GO:0046875 GO:0046878 GO:0048146 GO:0048593 GO:0051458 GO:0070062 GO:0070295 GO:0070301 GO:0071241 GO:0071260 GO:0071280 GO:0071288 GO:0071300 GO:0071320 GO:0071456 GO:0071472 GO:0071474 GO:0071549 GO:0071805 GO:0072220 GO:0072230 GO:0072232 GO:0072239 GO:0072488 GO:0085018
4	0.07	0.540	4.24	0.04	0.86	4rl5B	GO:0000145 GO:0005576 GO:0005618 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0006810 GO:0006887 GO:0009524 GO:0016020
5	0.07	0.573	3.25	0.05	0.76	5aexA	GO:0005886 GO:0005887 GO:0006810 GO:0007124 GO:0008519 GO:0015695 GO:0015696 GO:0016020 GO:0016021 GO:0019740 GO:0072488
6	0.07	0.562	3.91	0.07	0.83	2b7mB	GO:0000131 GO:0000145 GO:0001927 GO:0005546 GO:0005886 GO:0005933 GO:0005934 GO:0005935 GO:0006810 GO:0006887 GO:0006893 GO:0007266 GO:0015031 GO:0017049 GO:0030133 GO:0031410 GO:0051601 GO:0090522
7	0.07	0.576	3.44	0.05	0.77	5aezA	GO:0001402 GO:0005886 GO:0006810 GO:0006995 GO:0008519 GO:0009267 GO:0015696 GO:0016020 GO:0016021 GO:0030447 GO:0036170 GO:0072488
8	0.07	0.509	3.70	0.07	0.76	2b6pA	GO:0002088 GO:0005212 GO:0005215 GO:0005243 GO:0005516 GO:0005783 GO:0005886 GO:0005887 GO:0005921 GO:0006810 GO:0006833 GO:0007601 GO:0009992 GO:0015250 GO:0015254 GO:0015793 GO:0016020 GO:0016021 GO:0016324 GO:0030054 GO:0034220 GO:0045785 GO:0051289 GO:1990349
9	0.07	0.562	3.78	0.12	0.81	5dyeD	GO:0005215 GO:0005783 GO:0005886 GO:0005887 GO:0005902 GO:0006810 GO:0006833 GO:0007588 GO:0009925 GO:0009992 GO:0015250 GO:0015254 GO:0015670 GO:0015793 GO:0016020 GO:0016021 GO:0016324 GO:0030157 GO:0034220 GO:0042476 GO:0046541 GO:0048593 GO:0070062
10	0.07	0.554	3.77	0.10	0.78	2d57A	GO:0005215 GO:0005887 GO:0006810 GO:0006833 GO:0007565 GO:0009314 GO:0009925 GO:0009992 GO:0010574 GO:0015250 GO:0015254 GO:0015288 GO:0015670 GO:0015793 GO:0016020 GO:0016021 GO:0016323 GO:0030315 GO:0031253 GO:0032691 GO:0032715 GO:0034220 GO:0042383 GO:0042538 GO:0043234 GO:0051260 GO:0051384 GO:0060354 GO:0071333 GO:0071347 GO:0071354 GO:0071392
11	0.07	0.488	4.12	0.03	0.79	3c02A	GO:0005215 GO:0006810 GO:0016020 GO:0016021
12	0.07	0.539	3.78	0.06	0.77	3llqB	GO:0005215 GO:0005886 GO:0006810 GO:0006833 GO:0015250 GO:0016020 GO:0016021 GO:0055085
13	0.07	0.587	3.64	0.02	0.84	2pftA	GO:0000145 GO:0005737 GO:0005815 GO:0005829 GO:0005886 GO:0006810 GO:0006887 GO:0015031 GO:0016020 GO:0032584 GO:0034451 GO:0061024 GO:2000535
14	0.07	0.565	4.01	0.08	0.84	2pfvA	GO:0000131 GO:0000145 GO:0001927 GO:0005546 GO:0005886 GO:0005933 GO:0005934 GO:0005935 GO:0006810 GO:0006887 GO:0006893 GO:0007266 GO:0015031 GO:0017049 GO:0030133 GO:0031410 GO:0051601 GO:0090522
15	0.07	0.546	3.62	0.03	0.77	2evuA	GO:0005215 GO:0005886 GO:0006810 GO:0016020 GO:0016021
16	0.07	0.496	4.18	0.07	0.75	2w1pA	GO:0005215 GO:0006810 GO:0016020 GO:0016021
17	0.07	0.487	3.47	0.10	0.70	1fx8A	GO:0005215 GO:0005372 GO:0005886 GO:0005887 GO:0006810 GO:0006833 GO:0009992 GO:0015168 GO:0015250 GO:0015254 GO:0015793 GO:0016020 GO:0016021 GO:0034220 GO:0046872 GO:0071288
18	0.07	0.511	3.99	0.04	0.77	4rl5A	GO:0000145 GO:0005576 GO:0005618 GO:0005737 GO:0005829 GO:0005856 GO:0005886 GO:0006810 GO:0006887 GO:0009524 GO:0016020

Consensus prediction of GO terms

Molecular Function	GO:0015103
GO-Score	0.77
Biological Processes	GO:0015698	GO:0034220
GO-Score	0.77	0.77
Cellular Component	GO:0005887
GO-Score	0.80

(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 Rv3069

[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]