D-I-TASSER Q9C019-D1

D-I-TASSER results for Q9C019-D1

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

Input Sequence in FASTA format

>Q9C019 (161 residues)
MPATPSLKVVHELPACTLCAGPLEDAVTIPCGHTFCRLCLPALSQMGAQSSGKILLCPLC
QEEEQAETPMAPVPLGPLGETYCEEHGEKIYFFCENDAEFLCVFCREGPTHQAHTVGFLD
EAIQPYRDRLRSRLEALSTERDEIEDVKCQEDQKLQVLLTQ

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MPATPSLKVVHELPACTLCAGPLEDAVTIPCGHTFCRLCLPALSQMGAQSSGKILLCPLCQEEEQAETPMAPVPLGPLGETYCEEHGEKIYFFCENDAEFLCVFCREGPTHQAHTVGFLDEAIQPYRDRLRSRLEALSTERDEIEDVKCQEDQKLQVLLTQ
Prediction	CCCCHHHHHHHHHHSCHHHCHHCCCCSSCCCCCCHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHCCCCCCCHHHCCSSSSSSCCCCSSSCCCCCCCCCCCCCSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHC
Confidence	99741789988712274232114897472899841088989998612013787510886322333566664334420012334332751078865699057201045776699835649999999999999999999999999999999999999999839
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MPATPSLKVVHELPACTLCAGPLEDAVTIPCGHTFCRLCLPALSQMGAQSSGKILLCPLCQEEEQAETPMAPVPLGPLGETYCEEHGEKIYFFCENDAEFLCVFCREGPTHQAHTVGFLDEAIQPYRDRLRSRLEALSTERDEIEDVKCQEDQKLQVLLTQ
Prediction	76445426404520232043630640340402110025204512644453444424133134333434433233134333330431442040104545410031034175166142230440056226404621550462354146325525522552478
	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

                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCHHHHHHHHHHSCHHHCHHCCCCSSCCCCCCHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHCCCCCCCHHHCCSSSSSSCCCCSSSCCCCCCCCCCCCCSSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHC
MPATPSLKVVHELPACTLCAGPLEDAVTIPCGHTFCRLCLPALSQMGAQSSGKILLCPLCQEEEQAETPMAPVPLGPLGETYCEEHGEKIYFFCENDAEFLCVFCREGPTHQAHTVGFLDEAIQPYRDRLRSRLEALSTERDEIEDVKCQEDQKLQVLLTQ

4zktB

0.09

0.07

2.62

0.83

DEthreader

-------KLLQRINGLLLVIFPLELIK-------CLIKSLYYLYGINFEKYKNY-----LYQKKIVKDILNLFSIMMGFGTKLPL-------LQEKLIK-----ILINL-TT-TLRDISNQSQIAINNIDKFFNNAAMCVFENIYPKFTSFMEQCKN--K-

6qajA

0.22

0.20

6.48

1.87

SPARKS-K

TFRTGTWDAYELLEHCGVCRERLREPRLLPCLHSACSACL-------GPADGTVVDCPVCKQQCFSKDIVENYFMRDSRTVYCNVHHEPLVLFCESCDTLTCRDCQLNA-HKDHQYQFLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDV

6qajA

0.21

0.20

6.30

1.24

MapAlign

--DAYAAEALELLEHCGVCRERLREPRLLPCLHSACSACL-------GPADGTVVDCPVCKQQCFSKDIVENYFMRDSRTVYCNVHHEPLVLFCESCDTLTCRDCQ-LNAHKDHQYQFLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSD-

6qajA

0.21

0.20

6.32

1.02

CEthreader

TWDAYAAEALELLEHCGVCRERLREPRLLPCLHSACSACLGPAD-------GTVVDCPVCKQQCFSKDIVENYFMRDSRTVYCNVHHEPLVLFCESCDTLTCRDC-QLNAHKDHQYQFLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDV

6qajA

0.22

0.20

6.48

1.58

MUSTER

TWDAYAAEALELLEHCGVCRERLREPRLLPCLHSACSACL-------GPADGTVVDCPVCKQQCFSKDIVENRDSGSERTVYCNVHHEPLVLFCESCDTLTCRDCQL-NAHKDHQYQFLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDV

6h3aA

0.22

0.19

6.07

2.00

HHsearch

---------LELLEHCGVCRERLREPRLLPCLHSACSACLGPT----------VVDCPVCKQQCFSKDIVENYFMRDERTVYCNVHKEPLVLFCESCDTLTCRDCQL-NAHKDHQYQFLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDV

5olmA

0.24

0.18

5.61

1.17

FFAS-3D

MASAARLTMMWEEVTCPICLDPFVEPVSIECGHSFCQECISQVGKSVCPVCRQRFLLLRPNRQLANMVNNLKEISQEARGERCAVHGERLHLFCEKDGKALCWVCAQSRKHRDHAMVPLE-----------------------------------------

6qajA

0.17

0.16

5.09

1.15

EigenThreader

TWDAYAAEALELLEHCGVCRERLRREPRLPCLHSACC---------LGPADGTVVDCPVCKQQCFSKDIVENYFMRDSGSERTVV------LFCESCDTLC--RDCQLNAHKDHQYQFLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDV

6qu1A

0.23

0.19

5.85

1.09

CNFpred

------------LEHCGVCRERLREPRLLPCLHSACSACLGP----------TVVDCPVCKQQCFSKDIVENYFMR------CNVHKEPLVLFCESCDTLTCRDCQLN-AHKDHQYQFLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDV

3v0aB

0.07

0.06

2.35

0.83

DEthreader

FYIDPAIELIKCLIKSLYFL--VDLV----------F--AKKVFEDHRNIYETEIEIKLRLQKFRI-NINDWENLNSMMPLYRKQYYQI-----WPIDMKRSVLAQETLI-----MNVDSFLNNAAICVFESIYPKFISFMEQCINNINIKTKEFIQKCTE

(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	0.6356

(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	6qajA	0.87	1.60	0.209	0.950	model1_6qajA.pdb.gz
2	6h3aA	0.80	1.53	0.220	0.876	model1_6h3aA.pdb.gz
3	5wlcLO	0.50	5.05	0.077	0.820	model1_5wlcLO.pdb.gz
4	3ubrA	0.50	4.77	0.039	0.783	model1_3ubrA.pdb.gz
5	6v0aA	0.50	4.51	0.028	0.758	model1_6v0aA.pdb.gz
6	3i5fA	0.50	5.30	0.039	0.863	model1_3i5fA.pdb.gz
7	2rf7A	0.50	4.60	0.090	0.764	model1_2rf7A.pdb.gz
8	1qdbA	0.49	4.69	0.059	0.758	model1_1qdbA.pdb.gz
9	2vr0B	0.48	4.86	0.051	0.752	model1_2vr0B.pdb.gz
10	1oahB	0.48	4.83	0.036	0.758	model1_1oahB.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:0003824	0.82	catalytic activity
GO:0016740	0.67	transferase activity
GO:0004842	0.66	ubiquitin-protein transferase activity
GO:1901363	0.53	heterocyclic compound binding
GO:0097159	0.53	organic cyclic compound 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:0009987	0.86	cellular process
GO:0065007	0.85	biological regulation
GO:0050789	0.85	regulation of biological process
GO:0050794	0.81	regulation of cellular process
GO:0048518	0.70	positive regulation of biological process
GO:0060255	0.68	regulation of macromolecule metabolic process
GO:0080090	0.66	regulation of primary metabolic process
GO:0031323	0.66	regulation of cellular metabolic process
GO:0008152	0.64	metabolic process
GO:0071704	0.63	organic substance metabolic process
GO:0048522	0.62	positive regulation of cellular process
GO:0044238	0.61	primary metabolic process
GO:0044237	0.61	cellular metabolic process
GO:0010468	0.61	regulation of gene expression
GO:0048583	0.60	regulation of response to stimulus
GO:0051171	0.59	regulation of nitrogen compound metabolic process
GO:0043170	0.59	macromolecule metabolic process
GO:0031326	0.59	regulation of cellular biosynthetic process
GO:0010556	0.59	regulation of macromolecule biosynthetic process
GO:2001141	0.58	regulation of RNA biosynthetic process
GO:2000112	0.57	regulation of cellular macromolecule biosynthetic process
GO:0065009	0.57	regulation of molecular function
GO:0044260	0.57	cellular macromolecule metabolic process
GO:0043900	0.57	regulation of multi-organism process
GO:0006355	0.56	regulation of transcription, DNA-templated
GO:0002376	0.56	immune system process
GO:0019538	0.55	protein metabolic process
GO:0009966	0.55	regulation of signal transduction
GO:0051090	0.54	regulation of sequence-specific DNA binding transcription factor activity
GO:0044093	0.53	positive regulation of molecular function
GO:0006464	0.53	cellular protein modification process
GO:0051091	0.50	positive regulation of sequence-specific DNA binding transcription factor 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 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:0044424	1.00	intracellular part
GO:0043226	0.88	organelle
GO:0043229	0.87	intracellular organelle
GO:0044444	0.83	cytoplasmic part
GO:0032991	0.78	macromolecular complex
GO:0044422	0.70	organelle part
GO:0044446	0.69	intracellular organelle part
GO:0043227	0.64	membrane-bounded organelle
GO:0043232	0.63	intracellular non-membrane-bounded organelle
GO:0043234	0.61	protein complex
GO:0043231	0.61	intracellular membrane-bounded organelle
GO:0005737	0.61	cytoplasm
GO:0044430	0.53	cytoskeletal 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	0.060	2rf7D	0.493	4.66	0.088	0.764	1.7.2.2	NA
2	0.060	3e2pA	0.438	4.56	0.039	0.665	2.1.3.2	NA
3	0.060	1itzA	0.437	4.88	0.045	0.733	2.2.1.1	NA
4	0.060	1z0hB	0.355	5.51	0.049	0.665	3.4.24.69	NA
5	0.060	2zxqA	0.430	5.63	0.092	0.832	3.2.1.97	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	0.01	1qdbA	0.488	4.69	0.059	0.758	0.10	HEM	complex1.pdb.gz	14,15,23
2	0.01	2e81A	0.493	4.71	0.059	0.776	0.12	UUU	complex2.pdb.gz	19,34,35,36
3	0.01	2np0A	0.463	5.15	0.058	0.764	0.14	III	complex3.pdb.gz	24,25,27,30,32
4	0.01	1qdbA	0.488	4.69	0.059	0.758	0.18	HEM	complex4.pdb.gz	39,40,56
5	0.01	1qdbC	0.488	4.78	0.066	0.776	0.24	HEM	complex5.pdb.gz	12,13,28
6	0.01	1fs8A	0.467	4.98	0.064	0.752	0.17	UUU	complex6.pdb.gz	12,28,62
7	0.01	1qdbA	0.488	4.69	0.059	0.758	0.10	UUU	complex7.pdb.gz	33,34,35,37,42
8	0.01	1qdbB	0.478	4.89	0.044	0.758	0.20	HEM	complex8.pdb.gz	15,37,39,56
9	0.01	1wdc2	0.250	3.46	0.019	0.323	0.17	III	complex9.pdb.gz	15,16,17,61,63
10	0.01	3bngA	0.490	4.80	0.051	0.776	0.10	HEM	complex10.pdb.gz	21,27,28

	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.