D-I-TASSER P29965-D2

D-I-TASSER results for P29965-D2

[Click result.zip to download all results on this page]

Input Sequence in FASTA format

>P29965 (141 residues)
QIAAHVISEASSKTTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCSN
REASSQAPFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVN
VTDPSQVSHGTGFTSFGLLKL

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| QIAAHVISEASSKTTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCSNREASSQAPFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKL
Prediction	CSSSSSSCCCCCCCCCSSSSCCCCCCHHHCCCSSSSCCCSSSSCCCCSSSSSSSSSSCCCCCCCCCCCSSSSSSSSCCCCCCCCCSSCSCCCCCCCCCCSSSSSSSSSSSSCCCCSSSSSSCCHHHSCCCCCCSSSSSSSC
Confidence	959999346888887413880589631323964980798899767918999999998478888887416899999728998610002103467689975476535458995699499999588776246999728999979
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 \| \| \| \| \| \| \| QIAAHVISEASSKTTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCSNREASSQAPFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKL
Prediction	710000123546646431413564342124321414734303044512010101010325546655332323222334654432104124134435623220011101030456140304044343043556310000234
	Values range from 0 (buried residue) to 8 (highly exposed residue)

Predicted Contact, Hydrogen and Distance Map Used in D-I-TASSER simulation

Contact Map

Distance Map

Hydrogen bond networks

D-I-TASSER simulation is guided by the consensus contact map (left figure), distance map (middle figure) and Hydrogen bond network (right figure) derived based on confidence scores of DeepPotential. In the contact, distance map and hydrogen bond networks, the axes mark the residue index along the sequence. For the contact map, each dot represents a residue pair with predicted contact, while for the distance map and hydrogen bond network, a color scale represents a distance of 1-20+ angstroms or a angle of 0-180 degree.

Top 10 threading templates used by D-I-TASSER

Rank

PDB
hit

ID1

ID2

Cov

Norm.
Zscore

Download
alignment

                  20                  40                  60                  80                 100                 120                 140

                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CSSSSSSCCCCCCCCCSSSSCCCCCCHHHCCCSSSSCCCSSSSCCCCSSSSSSSSSSCCCCCCCCCCCSSSSSSSSCCCCCCCCCSSCSCCCCCCCCCCSSSSSSSSSSSSCCCCSSSSSSCCHHHSCCCCCCSSSSSSSC
QIAAHVISEASSKTTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCSNREASSQAPFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKL

2re9A

0.27

8.27

1.50

DEthreader

KPRAHLTVVRQTPTHPALHWEHELGLAFTKNRMNYTN-KFLLIPESGDYFIYSQVTFRGMTSECSPDSITVVITKVTDSPEPTQLLMGTKSVCEVGSNWFQPIYLGAMFSLQEGDKLMVNVSDISLVDYTKEKTFFGAFLL

1i9rA

1.00

28.00

2.72

SPARKS-K

QIAAHVISEASSKTTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCSNREASSQAPFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKL

1i9rA

0.98

0.96

26.83

1.11

MapAlign

QIAAHVISEASSKTTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCSNR---EASPFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKL

1i9rA

1.00

28.00

0.85

CEthreader

QIAAHVISEASSKTTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCSNREASSQAPFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKL

6brbA

1.00

28.00

2.48

MUSTER

QIAAHVISEASSKTTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCSNREASSQAPFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKL

6brbA

1.00

28.00

2.78

HHsearch

QIAAHVISEASSKTTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCSNREASSQAPFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKL

1i9rA

1.00

28.00

2.30

FFAS-3D

QIAAHVISEASSKTTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCSNREASSQAPFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKL

6brbA

1.00

28.00

1.13

EigenThreader

QIAAHVISEASSKTTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCSNREASSQAPFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKL

3qd6A

1.00

0.94

26.41

2.23

CNFpred

QIAAHVISEASSKTTSVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCS--------PFIASLCLKSPGRFERILLRAANTHSSAKPCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKL

6brbA

0.94

0.92

25.87

1.50

DEthreader

QIAAHVISEASS-KTTVLQWAEKGYYTMSNNLVTLENGKQLTVKRQGLYYIYAQVTFCS-NREASQAPFIASLCLKSPGRFERILLRAANTHSS-AKCGQQSIHLGGVFELQPGASVFVNVTDPSQVSHGTGFTSFGLLKL

(a)	ID1 is the number of template residues identical to query divided by number of aligned residues.
(b)	ID2 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 and is highlighted in bold.
(e)	Download alignment lists the threading program used to identify the template, and provide the 3D structure of aligned regions of threading templates (threading[1-10].pdb.gz).
(f)	Template residues identical to query sequence are highlighted in color.

Top 1 final models from D-I-TASSER

Click to view	Rank^a	Download	Estimated TM-score^b
	1	model1.pdb.gz	0.9104

(a)

D-I-TASSER simulations generate a large ensemble of structural conformations, i.e. decoys. These decoys are clustered by SPICKER based on pairwise structure similarity to report up to five final models from the five largest clusters. Models are ranked in descending order of cluster size. If the simulations converge well, it is possible to have less than 5 models generated, which is usually an indication of good model quality.

(b)

The model confidence is quantitatified by estimated TM-score (eTM-score), calculated based on significance of threading template alignments, contact map satisfaction rate, mean absolute error between distance of model and distance of DeepPotential, and convergence of D-I-TASSER simulations. eTM-score is typically in the range of [0, 1], with higher eTM-score signifies higher model confidence.

Proteins with similar structure

Top 10 structural analogs in PDB (as identified by TM-align)

Rank	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	Download Alignment
1	6brbA	0.98	0.73	1.000	1.000	model1_6brbA.pdb.gz
2	2re9A	0.90	1.86	0.273	0.986	model1_2re9A.pdb.gz
3	4msvA	0.88	1.58	0.244	0.957	model1_4msvA.pdb.gz
4	1s55A	0.87	1.98	0.268	0.979	model1_1s55A.pdb.gz
5	1d4vB	0.87	2.08	0.241	0.972	model1_1d4vB.pdb.gz
6	3it8C	0.87	1.90	0.272	0.965	model1_3it8C.pdb.gz
7	1tnrA	0.86	2.00	0.228	0.965	model1_1tnrA.pdb.gz
8	3ugnA	0.84	2.29	0.255	0.972	model1_3ugnA.pdb.gz
9	1otzx	0.83	1.64	0.192	0.922	model1_1otzx.pdb.gz
10	4mxwY	0.82	1.62	0.268	0.901	model1_4mxwY.pdb.gz

(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 Gene Ontology (GO) Terms

Molecular Function (MF)

GO term	Cscore^GO	Name
GO:0005102	1.00	receptor binding
GO:0005126	0.95	cytokine receptor binding
GO:0032813	0.94	tumor necrosis factor receptor superfamily binding
GO:0005174	0.81	CD40 receptor binding

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Molecular Function. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Biological Process (BP)

GO term	Cscore^GO	Name
GO:0065007	0.99	biological regulation
GO:0050789	0.99	regulation of biological process
GO:0050794	0.98	regulation of cellular process
GO:0048518	0.73	positive regulation of biological process
GO:0048522	0.69	positive regulation of cellular process
GO:0019222	0.67	regulation of metabolic process
GO:0080090	0.66	regulation of primary metabolic process
GO:0060255	0.66	regulation of macromolecule metabolic process
GO:0031323	0.66	regulation of cellular metabolic process
GO:0048583	0.62	regulation of response to stimulus
GO:0007165	0.62	signal transduction
GO:0048584	0.61	positive regulation of response to stimulus
GO:0010604	0.60	positive regulation of macromolecule metabolic process
GO:0009966	0.60	regulation of signal transduction
GO:0051246	0.59	regulation of protein metabolic process
GO:0031325	0.59	positive regulation of cellular metabolic process
GO:0009987	0.59	cellular process
GO:0009967	0.59	positive regulation of signal transduction
GO:0051247	0.57	positive regulation of protein metabolic process
GO:0044699	0.57	single-organism process
GO:0032268	0.57	regulation of cellular protein metabolic process
GO:0050790	0.56	regulation of catalytic activity
GO:0044093	0.56	positive regulation of molecular function
GO:0032270	0.56	positive regulation of cellular protein metabolic process
GO:1902533	0.55	positive regulation of intracellular signal transduction
GO:0043085	0.55	positive regulation of catalytic activity
GO:0001932	0.54	regulation of protein phosphorylation
GO:0080134	0.53	regulation of response to stress
GO:0001934	0.53	positive regulation of protein phosphorylation
GO:0043406	0.52	positive regulation of MAP kinase activity
GO:0043507	0.51	positive regulation of JUN kinase activity
GO:0044763	0.50	single-organism cellular process

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Biological Process. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Cellular Component (CC)

GO term	Cscore^GO	Name
GO:0044464	0.99	cell part
GO:0009986	0.65	cell surface
GO:0044424	0.54	intracellular part

Download full result of the above consensus prediction.

Click the graph to show a high resolution version.

(a)

Cscore^GO is the confidence score of predicted GO terms. Cscore^GO values range in between [0-1]; where a higher value indicates a better confidence in predicting the function using the template.

(b)

The graph shows the predicted terms within the Gene Ontology hierachy for Cellular Component. Confidently predicted terms are color coded by Cscore^GO:

[0.4,0.5)

[0.5,0.6)

[0.6,0.7)

[0.7,0.8)

[0.8,0.9)

[0.9,1.0]

Predicted Enzyme Commission (EC) Numbers

Top 5 enzyme homologs in PDB

Rank	Cscore^EC	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	EC Number	Predicted Active Site Residues
1	0.066	1h6yA	0.590	2.62	0.114	0.745	3.2.1.8	19
2	0.060	2mev1	0.515	3.98	0.055	0.780	3.6.1.15	140
3	0.060	1uwwA	0.529	3.92	0.053	0.780	3.2.1.4	118
4	0.060	1p8jA	0.519	3.93	0.096	0.773	3.4.21.75	NA
5	0.060	3achA	0.536	3.74	0.096	0.780	3.2.1.4	76

	Click on the radio buttons to visualize predicted active site residues.
(a)	Cscore^EC is the confidence score for the Enzyme Commission (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.

Predicted Ligand Binding Sites

Template proteins with similar binding site:

Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
1	0.50	3lkjA	0.910	1.04	0.992	0.943	1.85	LKJ	complex1.pdb.gz	48,50,108,110,139,141
2	0.49	3lkjC	0.863	1.37	0.992	0.915	1.81	LKJ	complex2.pdb.gz	1,3,5,50,52,104,105,139,141
3	0.10	1xu20	0.819	1.94	0.182	0.936	1.18	III	complex3.pdb.gz	1,48,84,85,86,87,88,89,90,91,104,105,106,107,108,109,141
4	0.09	1oqd6	0.834	1.64	0.192	0.922	0.97	III	complex4.pdb.gz	1,5,27,29,52,54,56,89,95,100,101,102,104,132,133,135,139
5	0.07	2az5A	0.829	1.53	0.291	0.901	1.23	307	complex5.pdb.gz	50,52,53,104,105,106,107,135

	Click on the radio buttons to visualize predicted binding site and residues.
(a)	Cscore^LB is the confidence score of predicted binding site. Cscore^LB values range in between [0-1]; where a higher score indicates a more reliable ligand-binding site prediction.
(b)	BS-score is a measure of local similarity (sequence & structure) between template binding site and predicted binding site in the query structure. Based on large scale benchmarking analysis, we have observed that a BS-score >1 reflects a significant local match between the predicted and template binding site.
(c)	TM-score is a measure of global structural similarity between query and template protein.
(d)	RMSD^a the RMSD between residues that are structurally aligned by TM-align.
(e)	IDEN^a is the percentage sequence identity in the structurally aligned region.
(f)	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.

[Click result.zip to download all results on this page]

References:
1.	Wei Zheng, Qiqige Wuyun, Yang Li, Quancheng Liu, Xiaogen Zhou, Yiheng Zhu, P. Lydia Freddolino, Yang Zhang. Integrating deep learning potentials with I-TASSER for single- and multi-domain protein structure prediction. Submitted. 2023.