D-I-TASSER Q9UL15-D2

D-I-TASSER results for Q9UL15-D2

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

Input Sequence in FASTA format

>Q9UL15 (99 residues)
QPSLPLSEDAHPSVAKINFVMCEVNKARGVLIALLMGVNNNETCRHLSCVLSGLIADLDA
LDVCGRTEIRNYRREVVEDINKLLKYLDLEEEADTTKAF

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| QPSLPLSEDAHPSVAKINFVMCEVNKARGVLIALLMGVNNNETCRHLSCVLSGLIADLDALDVCGRTEIRNYRREVVEDINKLLKYLDLEEEADTTKAF
Prediction	CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCC
Confidence	998888998880389999999999986678999885689864689999999998875233114686889999999999999999997423037876789
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| QPSLPLSEDAHPSVAKINFVMCEVNKARGVLIALLMGVNNNETCRHLSCVLSGLIADLDALDVCGRTEIRNYRREVVEDINKLLKYLDLEEEADTTKAF
Prediction	857243576435325414502441562443011102214557304303311342235143233444540462355116404501531525663754454
	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

                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHCCCCCHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCC
QPSLPLSEDAHPSVAKINFVMCEVNKARGVLIALLMGVNNNETCRHLSCVLSGLIADLDALDVCGRTEIRNYRREVVEDINKLLKYLDLEEEADTTKAF

5v6pA

0.10

3.72

1.33

DEthreader

-LFMSSHFFTVFFGLLLLYLKVFHWILKDRLEALLQSITKTLIFSRFSFNLVLLAVVDYQIRCITYLIQVMEFTMLLIDLLNLFLQTCLNFWEFYRSQQ

3a8yC

0.21

0.20

6.41

1.58

SPARKS-K

EKRKLFACEEHPSHKAVWNVLGNLSEIQGEVLS-FDGNRTDKNYIRLEELLTKQLLALDAVDPQGEEKCKAARKQAVRLAQNILSYLDLKSDEWEY---

1uk5A

0.21

0.18

5.77

0.89

MapAlign

---------KHPGVLKVEAILEKVQGLEQAVD-SFEGKKTDKKYLMIEEYLTKELLALDSVDPEGRADVRQARRDGVRKVQTILEKLEQKASGPS----

1uk5A

0.19

0.18

5.88

0.64

CEthreader

KSGEAETPPKHPGVLKVEAILEKVQGLEQAVDS-FEGKKTDKKYLMIEEYLTKELLALDSVDPEGRADVRQARRDGVRKVQTILEKLEQKASGPSSG--

1ugoA

0.19

0.18

5.87

1.47

MUSTER

GSSGMDMGNQHPSISRLQEIQREVKAIEPQVVG--SGLSDDKNYKRLERILTKQLFEIDSVDTEGKGDIQQARKRAAQETERLLKELEQNASGPSSG--

1ugoA

0.19

0.18

5.88

2.36

HHsearch

GSSGMDMGNQHPSISRLQEIQREVKAIEPQ-VVGFSGLSDDKNYKRLERILTKQLFEIDSVDTEGKGDIQQARKRAAQETERLLKELEQNASGPSSG--

3a8yC

0.22

0.20

6.38

1.43

FFAS-3D

EKRKLFACEEHPSHKAVWNVLGNLSEIQGE-VLSFDGNRTDKNYIRLEELLTKQLLALDAVDPQGEEKCKAARKQAVRLAQNILSYLDLKSDE------

5n77A2

0.12

4.27

0.60

EigenThreader

VDGNAYELLLDLFETKIEQLADEIENIYSDLEQLSRVIMEGSTLAELEDIGWKVRLCLMDTQLEQAREILRDIESLLPHNESLFQKVNFLMQAAMGFIN

1uk5A

0.19

0.18

5.88

0.71

CNFpred

KSGEAETPPKHPGVLKVEAILEKVQGLE-QAVDSFEGKKTDKKYLMIEEYLTKELLALDSVDPEGRADVRQARRDGVRKVQTILEKLEQKASGPSSG--

4hwiB

0.17

0.15

4.96

1.33

DEthreader

--A-----IAEKASKAISDISLEVDRLGGRVSAFEVGKIAEKDLVTVIELLMNELIKLDAIVA--EGDVKLQRKMQVKRVQNYVETLDALKVKNS----

(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	0.7702

(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	3a8yC	0.83	1.77	0.217	0.919	model1_3a8yC.pdb.gz
2	3zciA	0.78	2.32	0.092	0.980	model1_3zciA.pdb.gz
3	1uk5A	0.77	2.46	0.189	0.919	model1_1uk5A.pdb.gz
4	1ugoA	0.77	2.09	0.177	0.899	model1_1ugoA.pdb.gz
5	5n77A	0.76	1.60	0.063	0.859	model1_5n77A.pdb.gz
6	4hwdD	0.76	1.57	0.202	0.838	model1_4hwdD.pdb.gz
7	4hwiB	0.76	1.82	0.141	0.849	model1_4hwiB.pdb.gz
8	1m62A	0.71	1.73	0.195	0.838	model1_1m62A.pdb.gz
9	2d9dA	0.68	2.45	0.247	0.838	model1_2d9dA.pdb.gz
10	4hwhA	0.61	2.54	0.111	0.818	model1_4hwhA.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:0051087	1.00	chaperone binding
GO:0031625	1.00	ubiquitin protein ligase binding
GO:0019900	0.69	kinase binding
GO:0019901	0.68	protein kinase binding
GO:0097159	0.57	organic cyclic compound binding
GO:1901363	0.56	heterocyclic compound binding
GO:0036094	0.51	small molecule binding
GO:0017076	0.50	purine nucleotide 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:0090083	1.00	regulation of inclusion body assembly
GO:0070997	1.00	neuron death
GO:0061084	1.00	negative regulation of protein refolding
GO:0051444	1.00	negative regulation of ubiquitin-protein transferase activity
GO:0048583	0.70	regulation of response to stimulus
GO:0016043	0.70	cellular component organization
GO:1902531	0.69	regulation of intracellular signal transduction
GO:0051239	0.69	regulation of multicellular organismal process
GO:0043069	0.69	negative regulation of programmed cell death
GO:0042981	0.69	regulation of apoptotic process
GO:0006996	0.69	organelle organization
GO:1902176	0.68	negative regulation of oxidative stress-induced intrinsic apoptotic signaling pathway
GO:0032435	0.68	negative regulation of proteasomal ubiquitin-dependent protein catabolic process
GO:0010977	0.68	negative regulation of neuron projection development
GO:0007030	0.68	Golgi organization

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:0048471	1.00	perinuclear region of cytoplasm
GO:0016234	1.00	inclusion body
GO:0043229	0.78	intracellular organelle
GO:0043231	0.76	intracellular membrane-bounded organelle
GO:0016020	0.73	membrane
GO:0005634	0.73	nucleus
GO:0005829	0.72	cytosol
GO:0005739	0.69	mitochondrion

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	0.072	2e2aA	0.604	2.93	0.067	0.879	2.7.1.69	NA
2	0.067	3eabA	0.592	2.87	0.073	0.828	3.6.4.3	32,42,51,55
3	0.067	3k1sA	0.632	3.17	0.086	0.929	2.7.1.69	NA
4	0.060	1jkuA	0.657	3.00	0.064	0.950	1.11.1.6	NA
5	0.060	1f7uA	0.618	2.84	0.078	0.849	6.1.1.19	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	0.04	2c5iT	0.631	2.77	0.155	0.849	0.85	III	complex1.pdb.gz	19,20,23,27,30,34,43,44,46,54,57,58
2	0.01	1czqA	0.312	1.82	0.081	0.343	1.18	III	complex2.pdb.gz	50,53,56,60,61
3	0.01	3l37A	0.310	1.88	0.025	0.333	0.80	III	complex3.pdb.gz	44,47,50,51,52
4	0.01	3l35B	0.303	1.45	0.025	0.323	0.86	III	complex4.pdb.gz	42,45,49,53
5	0.01	1gzlB	0.306	1.45	0.025	0.323	0.86	III	complex5.pdb.gz	49,52,53,56,59,60

	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.