D-I-TASSER C9J1S8-D2

D-I-TASSER results for C9J1S8-D2

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

Input Sequence in FASTA format

>C9J1S8 (172 residues)
IFCEVDRSLLCLLCSSSLEHRYHRHCPAEWAAEEHREKLLKKMQSLWEKVCENQRNLNVE
TTRISHWKDYVNVRLEAIRAEYQKMPAFHHEEEKHNLEMLKKKGKDIFHRLHLSKAKMAH
RREILRGTYAELMKMCHKPDVELLQAFGDILHRSESVLLHMPQPLNLELRAG

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| IFCEVDRSLLCLLCSSSLEHRYHRHCPAEWAAEEHREKLLKKMQSLWEKVCENQRNLNVETTRISHWKDYVNVRLEAIRAEYQKMPAFHHEEEKHNLEMLKKKGKDIFHRLHLSKAKMAHRREILRGTYAELMKMCHKPDVELLQAFGDILHRSESVLLHMPQPLNLELRAG
Prediction	CCCCCCCCSSCCCCCCCCCCCCCCSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCC
Confidence	9765386376112435765489841549999999899999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999999998499699999599999999973257999999788999
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| IFCEVDRSLLCLLCSSSLEHRYHRHCPAEWAAEEHREKLLKKMQSLWEKVCENQRNLNVETTRISHWKDYVNVRLEAIRAEYQKMPAFHHEEEKHNLEMLKKKGKDIFHRLHLSKAKMAHRREILRGTYAELMKMCHKPDVELLQAFGDILHRSESVLLHMPQPLNLELRAG
Prediction	8746526403411353055046032220230044235424522440352154145215514542543454344134204511540251056226512540463355225404532540452264045115302631754325104415401520552516515323472668
	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

CCCCCCCCSSCCCCCCCCCCCCCCSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCC
IFCEVDRSLLCLLCSSSLEHRYHRHCPAEWAAEEHREKLLKKMQSLWEKVCENQRNLNVETTRISHWKDYVNVRLEAIRAEYQKMPAFHHEEEKHNLEMLKKKGKDIFHRLHLSKAKMAHRREILRGTYAELMKMCHKPDVELLQAFGDILHRSESVLLHMPQPLNLELRAG

4nqjA

0.17

0.15

4.78

1.17

DEthreader

---------------------FLQISD--AV-HFFMEELAIQQGQLETTLKELQTLRNMQKEAIAAHKENKLHLQQHVSMEFLKLHQFLHSKEKDILTELREEGKALNEEMELNLSQLQEQCLLAKDMLVSIQAKTEQNSFDFLKDITTLLHSLEQGMKVTRELISRKLNLG

4tn3A

0.26

7.90

1.15

MUSTER

LFCQEDSKVICWLCKDSQEHRGHHTFLMEEVAQEYHVKLQTALEMLRQKQQEAEKLEADIREEKASWKIQIDYDKTNVSADFEQLREILDWEESNELQNLEKEEEDILKSLTKSETEMVQQTQYMRELISELEHRLQ--MMDLLQGVDGIIKRIENMTLFRAPDLKGMLDMF

6h3aA

0.15

5.08

2.21

HHsearch

LFCESCDTLTCRDCQL-NAHKDHQYQFLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDVQKRVQVDVKMAILQIMKELNKRGRVLVNDAQKVTEGQQERLERQHWTMTKIQKHQEHILRFASWALEDNNTALLLSKKLIYFQLHRALKMIVDPVEPHFQWD

4nqjA

0.18

0.16

5.13

1.48

FFAS-3D

-------------------GQSKEFLQISDAVHFFMEELAIQQGQLETTLKELQTLRNMQKEAIAAHKENKLHLQQHVSMEFLKLHQFLHSKEKDILTELREEGKALNEEMELNLSQLQEQCLLAKDMLVSIQAKTEQNSFDFLKDITTLLHSLEQGVLATRELISRKLNLG

6z9lA

0.05

2.11

1.00

DEthreader

-----------T--------------AKLEELAKNAEAEKVKAEKEQAAKEAELANKQKEEAKAKDQKTKDDQAVADQQTVVTTSQEKVTDAKADTAAKQADLTAKENALKDKQAATKQAQNTLDNSKEELKGHKGYELLNDVKKSKEELQQEIASNQELAQQESQQASAQN

4tqlA1

0.10

0.08

3.05

0.99

SPARKS-K

-------------YKQMVQELEKARDRMEKLYKEMVELIQKAIELMRKIFQEVKQEVEKAIELLEKLKQIMQEAKQKMEKLLKQLKEEMKKMKEKMEKLLKEMKQRMEEVKKELLEKIKKNIDDLKKIAEDLIKKAEENIKEAKKIAEQLVKRAKQLIE-------------

3s84A

0.08

3.20

0.82

MapAlign

LRTQVNTQAEQLRRQLTPYAQRMERVLRENADSLQASLRPHADELKAKIDQNVEELKGRLTPYADEFKVKIDQTVEELRRSLAPYADTQEKLNHQLEGLTFQMKKNAEELKARISASAEELRQRLAPLAEDVRGNLRGNTEGLQKSLAELGGHLDQQVEFRVEPYGENFNKA

5va4A

0.27

0.17

5.36

0.59

CEthreader

LFCQQDGNVICWLCERSQEHRGHQTFLVEEVAQKYREKLQVALEMMRQKQKDAETECNQVAKRVA---------------------------------------------LIARGKACGEQTQSVRVLISDLEHRLQGSVMELLQGVDGVIKRIEKV---------------

6qajA

0.15

5.08

1.14

MUSTER

LFCESCDTLTCRDCQL-NAHKDHQYQFLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDVQKRVQVDVKMAILQIMKELNKRGRVLVNDAQKVTEGQQERLERQHWTMTKIQKHQEHILRFASWALEDNNTALLLSKKLIYFQLHRALKMIVDPVEPHGEMK

6qajA

0.15

5.06

2.21

HHsearch

LFCESCDTLTCRDCQL-NAHKDHQYQFLEDAVRNQRKLLASLVKRLGDKHATLQKSTKEVRSSIRQVSDVQKRVQVDVKMAILQIMKELNKRGRVLVNDAQKVTEGQQERLERQHWTMTKIQKHQEHILRFASWALEDNNTALLLSKKLIYFQLHRALKMIVDPVEP--HGE

(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	0.3721

(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	5owvC	0.60	4.57	0.085	0.919	model1_5owvC.pdb.gz
2	7anzD	0.58	4.78	0.065	0.942	model1_7anzD.pdb.gz
3	6tgzF	0.58	4.84	0.056	0.930	model1_6tgzF.pdb.gz
4	4acrA	0.58	4.68	0.094	0.913	model1_4acrA.pdb.gz
5	3s84A	0.57	4.22	0.066	0.872	model1_3s84A.pdb.gz
6	6d03E	0.55	4.75	0.043	0.895	model1_6d03E.pdb.gz
7	4widA	0.55	4.37	0.026	0.837	model1_4widA.pdb.gz
8	6th1R	0.54	4.47	0.075	0.849	model1_6th1R.pdb.gz
9	6v6bB	0.54	4.87	0.058	0.895	model1_6v6bB.pdb.gz
10	4tqlA	0.54	4.38	0.058	0.814	model1_4tqlA.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:0004842	0.69	ubiquitin-protein transferase activity
GO:0004871	0.52	signal transducer 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:0065007	0.88	biological regulation
GO:0050789	0.88	regulation of biological process
GO:0009987	0.87	cellular process
GO:0050794	0.86	regulation of cellular process
GO:0048518	0.81	positive regulation of biological process
GO:0071704	0.78	organic substance metabolic process
GO:0048522	0.78	positive regulation of cellular process
GO:0044238	0.78	primary metabolic process
GO:0044237	0.78	cellular metabolic process
GO:0048583	0.75	regulation of response to stimulus
GO:0044260	0.75	cellular macromolecule metabolic process
GO:0009966	0.72	regulation of signal transduction
GO:0060255	0.70	regulation of macromolecule metabolic process
GO:0080090	0.69	regulation of primary metabolic process
GO:0031323	0.69	regulation of cellular metabolic process
GO:0010468	0.63	regulation of gene expression
GO:0043900	0.62	regulation of multi-organism process
GO:2001141	0.61	regulation of RNA biosynthetic process
GO:0065009	0.61	regulation of molecular function
GO:0019538	0.61	protein metabolic process
GO:0044093	0.60	positive regulation of molecular function
GO:0006355	0.60	regulation of transcription, DNA-templated
GO:0048523	0.58	negative regulation of cellular process
GO:0016567	0.58	protein ubiquitination
GO:0051090	0.57	regulation of sequence-specific DNA binding transcription factor activity
GO:0051091	0.55	positive regulation of sequence-specific DNA binding transcription factor activity
GO:0044763	0.55	single-organism cellular process
GO:0002376	0.55	immune system process
GO:0051246	0.52	regulation of protein metabolic process
GO:0016043	0.52	cellular component organization
GO:0032268	0.51	regulation of cellular protein metabolic process
GO:0009967	0.50	positive 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:0043229	1.00	intracellular organelle
GO:0043231	0.99	intracellular membrane-bounded organelle
GO:0005634	0.98	nucleus
GO:0044444	0.89	cytoplasmic part
GO:0016020	0.70	membrane
GO:0032991	0.68	macromolecular complex
GO:0044422	0.67	organelle part
GO:0031982	0.67	vesicle
GO:0044446	0.66	intracellular organelle part
GO:0005886	0.63	plasma membrane
GO:0031988	0.61	membrane-bounded vesicle
GO:0043232	0.57	intracellular non-membrane-bounded organelle
GO:0005737	0.56	cytoplasm
GO:0044421	0.55	extracellular region part
GO:0005768	0.55	endosome
GO:0005576	0.54	extracellular region

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	0.425	4.90	0.066	0.674	1.14.13.7	NA
2	0.060	3d4sA	0.426	5.35	0.027	0.779	3.2.1.17	NA
3	0.060	1eulA	0.485	5.17	0.056	0.826	3.6.3.8	NA
4	0.060	3a1cB	0.253	5.58	0.016	0.459	3.6.3.-	NA
5	0.060	1zvuA	0.429	4.64	0.083	0.669	5.99.1.-	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:

No Binding sites was predicted

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

	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.