D-I-TASSER B9A064-D1

D-I-TASSER results for B9A064-D1

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

Input Sequence in FASTA format

>B9A064 (214 residues)
MRPKTGQVGCETPEELGPGPRQRWPLLLLGLAMVAHGLLRPMVAPQSGDPDPGASVGSSR
SSLRSLWGRLLLQPSPQRADPRCWPRGFWSEPQSLCYVFGTGTKVTVLGQPKANPTVTLF
PPSSEELQANKATLVCLISDFYPGAVTVAWKADGSPVKAGVETTKPSKQSNNKYAASSYL
SLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 \| \| \| \| \| \| \| \| \| \| MRPKTGQVGCETPEELGPGPRQRWPLLLLGLAMVAHGLLRPMVAPQSGDPDPGASVGSSRSSLRSLWGRLLLQPSPQRADPRCWPRGFWSEPQSLCYVFGTGTKVTVLGQPKANPTVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADGSPVKAGVETTKPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS
Prediction	CCCCCSSSSSSSSCCCCCCCCSSSSSSCCCCCCSSSSSSSCCCCSCCCCCCCCCSSSSCCCCCCSSSSSSCCCCHHHCSSSSSSSCCCCCCCCCSSSSSCCCSSSSSCCCCCCCCSSSSSCCCCCCCCCCSSSSSSSSSCCSCCCCSSSSSSCCSSCCCCSSSCCCSSCCCCCSSSSSSSSSCHHHCCCCCSSSSSSSSCCSCSSSSSSCCCCC
Confidence	9884189999982788899828999948999836899997489901678777645762126763799998147812357789876466777763255758987999948998298688639981215899599999852430998099999899883378686775556899399999999568883899809999998992289987113589
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 \| \| \| \| \| \| \| \| \| \| MRPKTGQVGCETPEELGPGPRQRWPLLLLGLAMVAHGLLRPMVAPQSGDPDPGASVGSSRSSLRSLWGRLLLQPSPQRADPRCWPRGFWSEPQSLCYVFGTGTKVTVLGQPKANPTVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADGSPVKAGVETTKPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS
Prediction	8545404030303343343420320113344413220102234344434544333133444442302040451445130100002123244442201111320302036655440302002024553774301000003403165040303356553454253341344672301020303044731666541313041774535441446628
	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 AttentionPotential. 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                 160                 180                 200

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCSSSSSSSSCCCCCCCCSSSSSSCCCCCCSSSSSSSCCCCSCCCCCCCCCSSSSCCCCCCSSSSSSCCCCHHHCSSSSSSSCCCCCCCCCSSSSSCCCSSSSSCCCCCCCCSSSSSCCCCCCCCCCSSSSSSSSSCCSCCCCSSSSSSCCSSCCCCSSSCCCSSCCCCCSSSSSSSSSCHHHCCCCCSSSSSSSSCCSCSSSSSSCCCCC
MRPKTGQVGCETPEELGPGPRQRWPLLLLGLAMVAHGLLRPMVAPQSGDPDPGASVGSSRSSLRSLWGRLLLQPSPQRADPRCWPRGFWSEPQSLCYVFGTGTKVTVLGQPKANPTVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADGSPVKAGVETTKPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS

6qn7L

0.49

0.44

12.88

1.21

SPARKS-K

---VLTQPPSVSGSLGQR---------------VSITCSGSSDNIGIFAVGWGNTKRPDRFSGSKSNTATLTILQAEDEADYFCVCGESKSATP---VFGGGTTLTVLGQPKSPPSVTLFPPSTEELNGNKATLVCLISDFYPGSVTVVWKADGSTITRNVETTRASKQSNSKYAASSYLSLTSSDWKSKGSYSCEVTHEGSTVTKTVKPSEC-

1a8jL

0.64

0.60

17.22

1.15

MUSTER

SLGQSVTISCTGTSSDGGYNYVSWYQQHAGKAPKVI--IYEVNKRPSGVPDRFSGSKSGNTASLTVSG-----LQAEDEADYYCSSYEGSDN----FVFGTGTKVTVLGQPKANPTVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADGSPVKAGVETTKPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTECS

1nc4C

0.49

0.45

13.16

1.67

FFAS-3D

----TTSPGETVTLSTGAVTTSNW----------VQEKPDHLFTGLIGGNNNRPPGVPARFSGSLIGDKAALIAGTQTEDEAIYFCALWYSNH---WVFGGGTRLTVLGQPKSSPSVTLFPPSSEELETNKATLVCTITDFYPGVVTVDWKVDGTPVTQGMETTQPSKQSNNKYMASSYLTLTARAWERHSSYSCQVTHEGHTVEKSLSPAECS

3ffdB

0.55

0.39

11.17

2.49

CNFpred

-----------------------------------------------------------RFSGSSSADRYLSIIQPEDEAMYICGVGDTI-KEQFVYVFGGGTKVTVLGEPKSTPTLTVFPPSSEELKENKATLVCLISNFSPSGVTVAWKANGTPITQGVDTSNPTKE-GNKFMASSFLHLTSDQWRSHNSFTCQVTHEGDTVEKSLSPA---

2qhrL

0.51

0.34

9.74

0.83

DEthreader

---------QLV-------LTQSS-SA--SFSLGASAK-------------------------------------GI-PD-RFSGS----------YLS--ISNIQPVGQPKSTPTLTVFPPSSEELKENKATLVCLISNFSPSGVTVAWKANGTPITQGVDTSNPTKE-GNKFMASSFLHLTSDQWRSHNSFTCQVTHEGDTVEKSLSPAE--

6ce0E

0.60

0.55

15.67

1.21

SPARKS-K

SLGQSVTISCTGPNSVCCSHKS--------------ISWYQWPPGRAPTLIIYEDNERARFSGYKSWSAYLTISRPEDETTYYCCSYTHNSGC----VFGTGTKVSVLGQSKANPSVTLFPPSSEELQANKATLVCLISDFYPGAVTVAWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHRSYSCQVTHEGSTVEKTVAPTE--

6ovnB

0.20

0.18

5.86

0.63

MapAlign

CEQHMGHRAMYWYKQKAKKPPELMFVYSYEKLSINESVPSRFSPESPNSSLLNLHLHALQPEDSAL-------------YLCASSPLGREGLNTEAFFGQGTRLTVVEDLKVFPPEVAVFEPSEAEIHTQKATLVCLATGFYPDHVELSWWVNGKEVHSGVCTDQPLKENDSRYALSSRLRVSATFWQNPNHFRCQVQFGLQIVSAEAWGRAD-

6qn7L

0.43

0.41

11.93

0.33

CEthreader

SLGQRVSITCSGSSDNIGIFAVGWYQ-------QVPGSGLRTIIYGNTKRPSGVPDRFSGSKSGNTATLTINSLQAEDEADYFCVCGESKSATPVFGGGTTLTVLGQ---PKSPPSVTLFPPSTEELNGNKATLVCLISDFYPGSVTVVWKADGSTITRNVETTRASKQSNSKYAASSYLSLTSSDWKSKGSYSCEVTHEGSTVTKTVKPSEC-

6qn7L

0.48

0.45

13.19

1.15

MUSTER

SLGQRVSITCSGSSDNIGIFAVGWYQQVPGSGLRTI--IYGNTKRPSGVPDRFSGSKSGNTATLTINS-----LQAEDEADYFCVCGESKSATP---VFGGGTTLTVLGQPKSPPSVTLFPPSTEELNGNKATLVCLISDFYPGSVTVVWKADGSTITRNVETTRASKQSNSKYAASSYLSLTSSDWKSKGSYSCEVTHEGSTVTKTVKPSEC-

2rcjT

0.22

0.21

6.62

0.50

HHsearch

VTHEGSTVEKTVAPTETKGPSV-FPLAPSG-GTAALGCLVKDYFPQPVTVSWNSGALTSGVHTVLQSSGLYSLQNWLDGKEYKCKVSNKALPAPIEKT------ISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPEN-NYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHKSLSL----

(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	0.6818

(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 AttentionPotential, 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	6ce0E	0.72	3.37	0.609	0.892	model1_6ce0E.pdb.gz
2	6al0L	0.72	3.33	0.440	0.878	model1_6al0L.pdb.gz
3	6ce0L	0.71	3.21	0.555	0.865	model1_6ce0L.pdb.gz
4	7cr5L	0.71	3.21	0.596	0.860	model1_7cr5L.pdb.gz
5	3mj9L	0.71	3.10	0.372	0.855	model1_3mj9L.pdb.gz
6	1nc4C	0.71	3.60	0.464	0.892	model1_1nc4C.pdb.gz
7	7jn5L	0.70	3.45	0.262	0.874	model1_7jn5L.pdb.gz
8	6zvfL	0.70	3.40	0.223	0.860	model1_6zvfL.pdb.gz
9	1c5dL	0.69	3.41	0.268	0.860	model1_1c5dL.pdb.gz
10	6ye3B	0.69	3.36	0.255	0.851	model1_6ye3B.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:0003823	0.88	antigen binding
GO:0005102	0.71	receptor binding
GO:0034987	0.62	immunoglobulin 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:0002376	0.95	immune system process
GO:0065007	0.84	biological regulation
GO:0050789	0.83	regulation of biological process
GO:0050896	0.81	response to stimulus
GO:0009987	0.80	cellular process
GO:0050794	0.78	regulation of cellular process
GO:0006955	0.76	immune response
GO:0048518	0.75	positive regulation of biological process
GO:0002682	0.75	regulation of immune system process
GO:0048583	0.70	regulation of response to stimulus
GO:0048522	0.70	positive regulation of cellular process
GO:0048584	0.69	positive regulation of response to stimulus
GO:0044699	0.69	single-organism process
GO:0002684	0.69	positive regulation of immune system process
GO:0051249	0.68	regulation of lymphocyte activation
GO:0050778	0.67	positive regulation of immune response
GO:0051251	0.64	positive regulation of lymphocyte activation
GO:0044763	0.64	single-organism cellular process
GO:0016043	0.64	cellular component organization
GO:0008152	0.64	metabolic process
GO:0007165	0.64	signal transduction
GO:0071704	0.63	organic substance metabolic process
GO:0044238	0.63	primary metabolic process
GO:0006959	0.63	humoral immune response
GO:0002253	0.63	activation of immune response
GO:0002252	0.63	immune effector process
GO:0050851	0.62	antigen receptor-mediated signaling pathway
GO:0043207	0.62	response to external biotic stimulus
GO:0043170	0.62	macromolecule metabolic process
GO:0006950	0.62	response to stress
GO:0051707	0.61	response to other organism
GO:0006952	0.61	defense response
GO:0009617	0.60	response to bacterium
GO:0019538	0.58	protein metabolic process
GO:0042742	0.57	defense response to bacterium
GO:0061024	0.56	membrane organization
GO:0050864	0.56	regulation of B cell activation
GO:0045087	0.56	innate immune response
GO:0008037	0.56	cell recognition
GO:0006958	0.56	complement activation, classical pathway
GO:0050871	0.55	positive regulation of B cell activation
GO:0050853	0.55	B cell receptor signaling pathway
GO:0006911	0.55	phagocytosis, engulfment
GO:0006910	0.55	phagocytosis, recognition

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	0.95	cell part
GO:0044425	0.81	membrane part
GO:0044459	0.77	plasma membrane part
GO:0032991	0.75	macromolecular complex
GO:0044421	0.74	extracellular region part
GO:0043234	0.74	protein complex
GO:0009897	0.65	external side of plasma membrane
GO:0044424	0.62	intracellular part
GO:0019814	0.58	immunoglobulin complex
GO:0042571	0.57	immunoglobulin complex, circulating
GO:0072562	0.56	blood microparticle

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	0.060	3gm8A	0.406	5.20	0.047	0.668	3.2.1.-	NA
2	0.060	1q2lA	0.404	5.87	0.079	0.710	3.4.24.55	NA
3	0.060	2oknA	0.435	5.65	0.022	0.743	3.4.13.9	NA
4	0.060	1n8zA	0.692	3.46	0.257	0.865	2.7.10.1	137,142,148,177,198
5	0.060	2iw2A	0.434	5.68	0.048	0.752	3.4.13.9	NA

	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	0.10	1pg74	0.528	4.02	0.463	0.664	0.85	III	complex1.pdb.gz	120,121,122,123,125,126,129,133,135,137,139,140,162,164,165,169,176,177,179,207
2	0.07	1gig0	0.673	3.73	0.471	0.874	0.85	III	complex2.pdb.gz	83,87,120,121,123,125,126,129,135,137,139,162,164,165,167,169,175,176,179
3	0.06	3d0vA	0.546	3.84	0.274	0.696	0.82	III	complex3.pdb.gz	198,200,201,203
4	0.02	1mco1	0.511	5.25	0.135	0.836	0.84	III	complex4.pdb.gz	116,118,119,120,122,123,125,135,136,137,138,139,164,165,166,167,168,169,170,175,176,177,178,179

	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, Chengxin Zhang, Yang Li, Robin Pearce, Eric W. Bell, Yang Zhang. Folding non-homology proteins by coupling deep-learning contact maps with I-TASSER assembly simulations. In preparation, 2020.