D-I-TASSER Q0D2K5-D1

D-I-TASSER results for Q0D2K5-D1

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

Input Sequence in FASTA format

>Q0D2K5 (195 residues)
MDELRWYHITVCLDHIFGHNCSLSCKDCMNGGKCQEGKSECSCPAGCRVILCNENCLEGA
YGAGCTSECQCVEENTLECSAKNGSCTCKSGYQGNRCQKDGLWGPEGWFSSAPCENGGQC
NKKTGNCDCTPDYTRKSCTILRCISLTNLALSRRSSPMKYQQNVSSHREVRQRQQCSSDR
PFKKLLCKFSFKIGM

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| MDELRWYHITVCLDHIFGHNCSLSCKDCMNGGKCQEGKSECSCPAGCRVILCNENCLEGAYGAGCTSECQCVEENTLECSAKNGSCTCKSGYQGNRCQKDGLWGPEGWFSSAPCENGGQCNKKTGNCDCTPDYTRKSCTILRCISLTNLALSRRSSPMKYQQNVSSHREVRQRQQCSSDRPFKKLLCKFSFKIGM
Prediction	CCCCCCCSSSSCCCCCSCCCCCCCCCCCCCCCSSSCCCCSSSCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSCCCCCCSSSCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCSSSCCCCSSSCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCSSSCCCCCCCCCCCCCCCCCC
Confidence	986367068878897617886663988899778837998788399942389876279997689877789888998212178785888499952488888887788788258999998688589986984999634899766578888788788887878999632588768996566699986887889898999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 \| \| \| \| \| \| \| \| \| MDELRWYHITVCLDHIFGHNCSLSCKDCMNGGKCQEGKSECSCPAGCRVILCNENCLEGAYGAGCTSECQCVEENTLECSAKNGSCTCKSGYQGNRCQKDGLWGPEGWFSSAPCENGGQCNKKTGNCDCTPDYTRKSCTILRCISLTNLALSRRSSPMKYQQNVSSHREVRQRQQCSSDRPFKKLLCKFSFKIGM
Prediction	764344322031373341750445065341203235462434233414264144504632226504661504251304133541413145444373364624414423224243534033454536433444442644624424524314415423405244412132415762404046315144065415678
	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                 160                 180

                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCSSSSCCCCCSCCCCCCCCCCCCCCCSSSCCCCSSSCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSCCCCCCSSSCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCSSSCCCCSSSCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCSSSCCCCCCCCCCCCCCCCCC
MDELRWYHITVCLDHIFGHNCSLSCKDCMNGGKCQEGKSECSCPAGCRVILCNENCLEGAYGAGCTSECQCVEENTLECSAKNGSCTCKSGYQGNRCQKDGLWGPEGWFSSAPCENGGQCNKKTGNCDCTPDYTRKSCTILRCISLTNLALSRRSSPMKYQQNVSSHREVRQRQQCSSDRPFKKLLCKFSFKIGM

5uk5A

0.28

0.25

7.51

3.24

SPARKS-K

CHNSHGGYNCVCVNGWTGEDCSDDCAACFQGATCHDASFYCECPHGRTGLLCHLND-------ACISN-PCNEGSNCDTNPVNGICTCPSGYTGPACSQ---DVDECALGANPCEHAGKCLNTLGECQCLQGYTGPRCEIDV-----------NECISNPCQNDATCLDQIGEFQCICMPGYEGVYCESGR----

5uk5A

0.26

0.22

6.80

4.88

CNFpred

CHNSHGGYNCVCVNGWTGEDCSENI-ACFQGATCHDRSFYCECPHGRTGLLCHLND-------ACIS-NPCNEGSNCDTNPGKAICTCPSGYTGPACSQD---VDECALGANPCEHAGKCLNTSFECQCLQGYTGPRCEIDVNE--------------CISNPCQNDATCLDQFQCICMPGYEGVYCESGR----

5uk5A

0.27

0.24

7.24

2.36

MUSTER

THNSHGGYNCVCVNGWTGEDCSENIDACFQGATCHDASFYCECPHGRTGLLCHLNDA-------CI-SNPCNEGSNCDTNPVNAICTCPSGYTGPACSQDV---DECALGANPCEHAGKCLNTLGECQCLQGYTGPRCEIDVNE-----------CISNPCQNDATCLDQIGEFQCICMPGYEGVYCESGR----

4xbmB

0.23

0.18

5.79

1.75

HHsearch

HGTCQQPWQCNCQEGWGGLFCNQDCKPCKNGATCTNTSYTCSCRPGYTGATCELGI------DECD-PSPCK--NGGSCTDNSYSCTCPPGFYGKICELS---AMTCAD--GPCFNGGRCSDSGYSCRCPVGYSGFNCEKKIDYCS--SSPCSNGAK---------CVDLGDAYLCRCHCDD-------------

2gy5A2

0.26

0.17

5.23

0.64

CEthreader

------------EAQKWGPECNHLCTACMNNGVCHEDTGECICPPGFMGRTCEKACELHTFGRTCKERCSGGCKSYVFCLPDPYGCSCATGWKGLQCNEACHFYGPDCKLRCSCNNGEMCDRFQ-GCLCSPGWQGLQCERE------------------------------------------------------

5fmaA

0.20

0.14

4.61

0.90

EigenThreader

-------------QD------PCASNPCANGGQCLPESYICHCPPSFHGPTCRQDVNECGEK----PGLCRH---GGTCHNGSYRCVCRATHTGPNCEYVP-------CSPSPCQNGGTCRPVTHECACLPGFTGQNCEENIDDCPG---NNCKNGGACVV---NTYNCRPPEWTGQYCTE--------------

2gy5A2

0.28

0.18

5.50

0.93

FFAS-3D

------------EAQKWGPECNHLCTACMNNGVCHEDTGECICPPGFMGRTCEKACELHTFGRTCKERCSGQEKSYVFCLPDPYGCSCATGWKGLQCNEACHPGFPDCKLRCSCNNGEMCDR-FQGCLCSPGWQGLQCER-------------------------------------------------------

2gy5A2

0.30

0.19

5.90

3.12

SPARKS-K

------------EAQKWGPECNHLCTACMNNGVCHEDTGECICPPGFMGRTCEKACELHTFGRTCKERCSCK-SYVF-CLPDPYGCSCATGWKGLQCNEAGFYGPDCKLRC-SCNNGEMCDRFQG-CLCSPGWQGLQCERE------------------------------------------------------

4cbzA

0.24

0.16

5.11

4.56

CNFpred

--HFEYQIRVTCDDYYYGFGCNKFCRPRDGHYACDQ-NGNKTCMEGWMGPECN-RCQYGWQGLYCDKCIPHPGCVHGICN-EPWQCLCETNWGGQLCDKDL---NYCGTH-QPCLNGGTCSNTKYQCSCPEGYSGPNCEIVD-----------------------------------------------------

5nv6A

0.04

0.03

1.61

0.83

DEthreader

SYECGCAALLSNLYETLVVGSTTQALRYYSNIVNALIDKVI--------S-T-ITNNIQQIIEI-EDTFETL--RAAVALNTMLEL-LPEALDLNHLIPDSAKTGSERLDQLASKLIADKRGRYGTLFTMDRVLT--------------DNRFSLVVFAHIGILSGILVESSVKEP--------ITNV-------

(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	0.4416

(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	5uk5A	0.52	3.95	0.183	0.723	model1_5uk5A.pdb.gz
2	4xbmB	0.49	5.01	0.156	0.810	model1_4xbmB.pdb.gz
3	5u0pN	0.46	5.40	0.006	0.795	model1_5u0pN.pdb.gz
4	5cskA	0.46	5.85	0.042	0.841	model1_5cskA.pdb.gz
5	3gqnA	0.45	5.67	0.059	0.815	model1_3gqnA.pdb.gz
6	6um1A	0.45	6.06	0.062	0.856	model1_6um1A.pdb.gz
7	5t8vA	0.45	5.84	0.031	0.810	model1_5t8vA.pdb.gz
8	4y9vA	0.44	6.07	0.026	0.821	model1_4y9vA.pdb.gz
9	6pogB	0.44	5.04	0.135	0.703	model1_6pogB.pdb.gz
10	4aqsA	0.44	5.12	0.040	0.723	model1_4aqsA.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:0060089	0.53	molecular transducer activity
GO:0044877	0.52	macromolecular complex binding
GO:0005102	0.51	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:0044699	0.89	single-organism process
GO:0044763	0.83	single-organism cellular process
GO:0065007	0.77	biological regulation
GO:0032502	0.77	developmental process
GO:0050789	0.76	regulation of biological process
GO:0044767	0.74	single-organism developmental process
GO:0050794	0.73	regulation of cellular process
GO:0048856	0.65	anatomical structure development
GO:0016043	0.62	cellular component organization
GO:0048869	0.61	cellular developmental process
GO:0051239	0.59	regulation of multicellular organismal process
GO:0009653	0.59	anatomical structure morphogenesis
GO:2000026	0.58	regulation of multicellular organismal development
GO:0048519	0.58	negative regulation of biological process
GO:0032501	0.58	multicellular organismal process
GO:0007165	0.58	signal transduction
GO:0048583	0.57	regulation of response to stimulus
GO:0048523	0.57	negative regulation of cellular process
GO:0048518	0.57	positive regulation of biological process
GO:0044707	0.57	single-multicellular organism process
GO:0007166	0.57	cell surface receptor signaling pathway
GO:0051128	0.55	regulation of cellular component organization
GO:0023051	0.55	regulation of signaling
GO:0010646	0.55	regulation of cell communication
GO:0006928	0.55	movement of cell or subcellular component
GO:0048522	0.54	positive regulation of cellular process
GO:0045595	0.54	regulation of cell differentiation
GO:0022603	0.54	regulation of anatomical structure morphogenesis
GO:0009966	0.54	regulation of signal transduction
GO:0050896	0.53	response to stimulus
GO:0048513	0.53	animal organ development
GO:0060284	0.52	regulation of cell development
GO:0051960	0.52	regulation of nervous system development
GO:0030154	0.52	cell differentiation
GO:0060255	0.51	regulation of macromolecule metabolic process
GO:0050767	0.51	regulation of neurogenesis
GO:0048646	0.51	anatomical structure formation involved in morphogenesis
GO:0032879	0.51	regulation of localization
GO:0016477	0.51	cell migration
GO:0080090	0.50	regulation of primary metabolic process
GO:0051179	0.50	localization
GO:0051130	0.50	positive regulation of cellular component organization
GO:0048589	0.50	developmental growth
GO:0045664	0.50	regulation of neuron differentiation
GO:0032989	0.50	cellular component morphogenesis
GO:0031323	0.50	regulation of cellular metabolic process
GO:0030030	0.50	cell projection organization
GO:0022604	0.50	regulation of cell morphogenesis
GO:0009968	0.50	negative regulation of signal transduction

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:0016020	0.79	membrane
GO:0044425	0.78	membrane part
GO:0005886	0.77	plasma membrane
GO:0031224	0.74	intrinsic component of membrane
GO:0016021	0.72	integral component of membrane
GO:0044424	0.71	intracellular part
GO:0043226	0.70	organelle
GO:0044459	0.66	plasma membrane part
GO:0043227	0.62	membrane-bounded organelle
GO:0005576	0.62	extracellular region
GO:0098590	0.61	plasma membrane region
GO:0044421	0.61	extracellular region part
GO:0044444	0.51	cytoplasmic part
GO:0031982	0.51	vesicle

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	1q57A	0.406	5.51	0.045	0.703	3.6.4.12	39,46,48
2	0.060	3ff6A	0.351	5.76	0.041	0.631	6.4.1.2 6.3.4.14	NA
3	0.060	2fhbA	0.349	5.95	0.038	0.646	3.2.1.41	NA
4	0.060	2gblA	0.358	6.16	0.039	0.667	2.7.11.1	NA
5	0.060	1llwA	0.361	5.97	0.041	0.687	1.4.7.1	61

	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	2qviA	0.246	5.82	0.038	0.467	0.44	CA	complex1.pdb.gz	76,94,95
	2	0.01	2gl7D	0.336	6.13	0.050	0.636	0.44	III	complex2.pdb.gz	31,33,43,46,57

	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.