D-I-TASSER H3BNL1-D1

D-I-TASSER results for H3BNL1-D1

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

Input Sequence in FASTA format

>H3BNL1 (204 residues)
MQSALVGSWHNNGFYGHYRSQFKSESAREYHLAAKPQPPAVFLQRCQEPAQRHFFSKHDN
RTSFDKGPYCLLQGIGRRKDLERLWQRHTFLRWAPCEIELRQQGPLESSYQADFRPGPGL
SGLPQHLIHFVQVQPSHTRTTYQQNFCCPSQGGHYGSYKVGPQAPVTDVLPDLPGIPRPK
LLQHYLHAGVSECLNWSRALNKDS

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 \| \| \| \| \| \| \| \| \| \| MQSALVGSWHNNGFYGHYRSQFKSESAREYHLAAKPQPPAVFLQRCQEPAQRHFFSKHDNRTSFDKGPYCLLQGIGRRKDLERLWQRHTFLRWAPCEIELRQQGPLESSYQADFRPGPGLSGLPQHLIHFVQVQPSHTRTTYQQNFCCPSQGGHYGSYKVGPQAPVTDVLPDLPGIPRPKLLQHYLHAGVSECLNWSRALNKDS
Prediction	CCCCCCCCSCCCCCCCSCHHHHHHHHHHHHHHHCCCCCCHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCSSCCCHHHHHHCCCCHHHHHHHCCCCCCCCCCCCSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHCHHHHHHHHHHHHCCC
Confidence	998753313068654202112210467999873389999489998761434466332467665688640100377754354212344530100432433310687222467651469876899714422322579987653211245788787665567788998655577789999828999997541898850277651259
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 \| \| \| \| \| \| \| \| \| \| MQSALVGSWHNNGFYGHYRSQFKSESAREYHLAAKPQPPAVFLQRCQEPAQRHFFSKHDNRTSFDKGPYCLLQGIGRRKDLERLWQRHTFLRWAPCEIELRQQGPLESSYQADFRPGPGLSGLPQHLIHFVQVQPSHTRTTYQQNFCCPSQGGHYGSYKVGPQAPVTDVLPDLPGIPRPKLLQHYLHAGVSECLNWSRALNKDS
Prediction	856624221223212220344244522551355262632540353055414533134333443155422102201233434763454321031231444167642334313431473644650243214335454443534245421434444423475344544355425634716435203420343034014145426678
	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

CCCCCCCCSCCCCCCCSCHHHHHHHHHHHHHHHCCCCCCHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCSSCCCHHHHHHCCCCHHHHHHHCCCCCCCCCCCCSSSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHCHHHHHHHHHHHHCCC
MQSALVGSWHNNGFYGHYRSQFKSESAREYHLAAKPQPPAVFLQRCQEPAQRHFFSKHDNRTSFDKGPYCLLQGIGRRKDLERLWQRHTFLRWAPCEIELRQQGPLESSYQADFRPGPGLSGLPQHLIHFVQVQPSHTRTTYQQNFCCPSQGGHYGSYKVGPQAPVTDVLPDLPGIPRPKLLQHYLHAGVSECLNWSRALNKDS

1vt4I3

0.08

3.12

0.67

CEthreader

GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG

5tx1M

0.06

2.54

0.48

EigenThreader

RTNPTHEKVLAIVNALAENKAIRPDEAGLVYNALLERVNVQSNSLVALISALRLMVTEVPQSEVYQSFFQTSRQGLQTVNLSQAFKNLRLTPNSRLL------LLLIAPFTDSGSVNRNSYLGHLL---TLYREAIGQAQVDEQTFQEEERILRYVQQSVGLFLMQEGATPSAALDMTARNMEPSMYAANRPFINKLMDYLHRA

6em3n

0.13

0.11

3.91

0.33

FFAS-3D

------------------RYPSFPDAIRDFLFSNLPSTNQNDAQKICNQWLAYVAKERLVRKVFVSVPFKFPENIPSDVDFRIMLTFLEFYSTLLHFVLYKLYTDSGLIYPPKLDLKKDKIISGLSSYILESRYDSPVASLFSAFVFYVSRGGNVISEAAMDSK-VTHQIVDRPVLKNKVAGRTYIQPQIFDCIN---------

5yfpA

0.07

0.06

2.49

0.96

SPARKS-K

ILTTLLIFSPLILFCKEISQKSYQAIVENWNVSIQPVYMELWTKKISQGIDTND----------EKMNELSLSQLLNEWDTFRKERKTN-DINPVFKNSFSLLTECLQTMRQE-------CIVYQNFVVFFHISSKHN---FEEYIKHFNDPDAPPILLDTVKVMQSDREAAVIETQLVSRIFQPIVTRLSSYFVELVKAEPTV

4m9rA

0.13

0.03

1.01

0.22

CNFpred

WRNSARGSWFIQAVCEVFSTHAKDMDVVELLTEV----NKKVACGFQTS-----------------------------------------------------------------------------------------------------------------------------------------------------------

6ggyA

0.07

0.05

2.21

0.83

DEthreader

---LDTV----------RFSSDQDLWMKWVTLQPLRRLDLWCLAEVRHLLLNN------------MDHGAWPLMTHILQNIVPFFVNITAFANLLSELLLELQK------------DIRKVAEDLKRADVLREWFNRVEGHVRMRFGGIQQRFGFAHKEAFHMTVAFEVLDS---RLSADSIYPGVPEYYLTGS----------

2pffB

0.06

2.59

0.89

MapAlign

GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGKGKRIRENYSAMIFETIVDGKLKTEKIFKEINEHSTSYTFRSEKGLLSATQFTQPALTLMEKAAFEDLKSKGLI

6etxG

0.12

4.18

0.62

MUSTER

FHISLKPYHISKFIYRHGQIRVFNHSRDRWLRVLSPFAPDYIQRSLFHRKGINEESCFSFLRFIDISPAEMANLMLQGLLARWLALFLSLKASYRLHQLRSWGAPEGESHQRYLRNKDFLLGVNFPLSFPNLCSCPLLKSLVFSSHCKAVSGYSDQVVHQRRSATLLTELPSFLCVASPRVTAVPLDSYCNDRSAEYERRVLKE

2pffB

0.19

0.17

5.39

0.74

HHsearch

TQGLNILEWLENGLWESFFVSVRKAFVRCYEAYPNTSLPPSILEDSLEPSPNLTQEQVQNSH--LPA------------------GKQVEISLVNGAKNLVVSGPPQSLYGLNLRKAKAPSGLDQSRIPFSELKDLKNNVSFNAKDIQIPVYDTFGSDLRVLSGSISERIVCI--IRLPVKATHILDFGGASGLGVLTHRNKDG

7jtsm

0.12

0.10

3.45

0.64

CEthreader

TGERYQGSWKDNKKHGKGTVIYKNSDKYEGDWAND-MRHGLGTLWLYRDGKYVVRYNGEWRADQPTGHGTFFADNGDTYEGEWLNGRRHGKG-----------------RAVYGGRPVDGFGGDVYEGYFENDVKCGPGTMMYANGDVYENGTGTYFYMSKGKRFDGVWADGAIKCGTYSEI----------------------

(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	0.4654

(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	1oxwC	0.49	5.41	0.045	0.804	model1_1oxwC.pdb.gz
2	3m71A	0.47	5.60	0.053	0.819	model1_3m71A.pdb.gz
3	4m0mA1	0.46	5.16	0.065	0.740	model1_4m0mA1.pdb.gz
4	2pffA	0.46	5.80	0.048	0.799	model1_2pffA.pdb.gz
5	7d3uA	0.45	5.38	0.034	0.755	model1_7d3uA.pdb.gz
6	3n2zB	0.45	5.64	0.047	0.745	model1_3n2zB.pdb.gz
7	1w0iA	0.43	5.47	0.023	0.745	model1_1w0iA.pdb.gz
8	1tqyA	0.42	5.88	0.033	0.760	model1_1tqyA.pdb.gz
9	1b3nA	0.42	5.62	0.039	0.735	model1_1b3nA.pdb.gz
10	3s27A	0.39	5.48	0.033	0.647	model1_3s27A.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:0004315	0.13	3-oxoacyl-[acyl-carrier-protein] synthase activity

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:0055085	0.07	transmembrane transport
GO:0051792	0.07	medium-chain fatty acid biosynthetic process
GO:0051790	0.07	short-chain fatty acid biosynthetic process
GO:0046690	0.07	response to tellurium ion
GO:0046677	0.07	response to antibiotic
GO:0006811	0.07	ion transport
GO:0006637	0.07	acyl-CoA metabolic 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	1.00	cell part
GO:0044424	0.86	intracellular part
GO:0044444	0.71	cytoplasmic part
GO:0043231	0.43	intracellular membrane-bounded organelle
GO:0005737	0.43	cytoplasm

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	1pn0C	0.430	5.70	0.026	0.750	1.14.13.7	NA
2	0.060	1nfgA	0.426	6.08	0.042	0.784	3.5.2.2	56
3	0.060	1j3nA	0.422	5.63	0.034	0.745	2.3.1.41	53
4	0.060	3lrfA	0.433	5.49	0.051	0.745	2.3.1.41	100
5	0.060	2pm8A	0.431	5.78	0.039	0.755	3.1.1.8	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:

Click to view	Rank	Cscore^LB	PDB Hit	TM-score	RMSD^a	IDEN^a	Cov.	BS-score	Lig. Name	Download Complex	Predicted binding site residues
	1	0.01	3mk7D	0.410	6.02	0.058	0.750	0.63	CA	complex1.pdb.gz	63,69,71

	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.