D-I-TASSER Q96LR7-D1

D-I-TASSER results for Q96LR7-D1

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

Input Sequence in FASTA format

>Q96LR7 (162 residues)
MGSHPTPGLQRTTSAGYRLPPTRPPASVSPAARGGPMASRGLAGGCQAPQALKAQRVAQG
AACDGVQQDQLWRELLEAERRGQQRWIQNWSFLKDYDPMGNKKEPEKLPDHVPLFSDTVP
SSTNQVVGSRLDTPLGQTLIRMDFFFTEGARKKKLEDQMQPI

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MGSHPTPGLQRTTSAGYRLPPTRPPASVSPAARGGPMASRGLAGGCQAPQALKAQRVAQGAACDGVQQDQLWRELLEAERRGQQRWIQNWSFLKDYDPMGNKKEPEKLPDHVPLFSDTVPSSTNQVVGSRLDTPLGQTLIRMDFFFTEGARKKKLEDQMQPI
Prediction	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSCCCCHHHHHHHHHHHHHHCCCCCCCCCCCCCCC
Confidence	999999887767776656899999877686568998776677888789876520457777633404678999999999998767777622543123446898899999767776789998866851223257888999998666530475445676356879
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 \| \| \| \| \| \| \| \| MGSHPTPGLQRTTSAGYRLPPTRPPASVSPAARGGPMASRGLAGGCQAPQALKAQRVAQGAACDGVQQDQLWRELLEAERRGQQRWIQNWSFLKDYDPMGNKKEPEKLPDHVPLFSDTVPSSTNQVVGSRLDTPLGQTLIRMDFFFTEGARKKKLEDQMQPI
Prediction	864544742443333334347654444344436445444544455454574555444453552541443510342053145344413622310452475656556561275141225523523433213335351142024023213433444447753467
	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

                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCSSSCCCCHHHHHHHHHHHHHHCCCCCCCCCCCCCCC
MGSHPTPGLQRTTSAGYRLPPTRPPASVSPAARGGPMASRGLAGGCQAPQALKAQRVAQGAACDGVQQDQLWRELLEAERRGQQRWIQNWSFLKDYDPMGNKKEPEKLPDHVPLFSDTVPSSTNQVVGSRLDTPLGQTLIRMDFFFTEGARKKKLEDQMQPI

6pasA

0.10

3.83

0.54

CEthreader

GQMVFCAESDSLLFVGSPFLDGLEGLTGRGLFISDIPLHDATRDVILVGEQARAQDGLRRRMDKLKNSIEEASKAVDKEREKNVSLLHLIPHIAKRLWLGEKIEAKSHDDVTMLFSDKVETIGDAYCVARKVETHAPQIAWMALRMVETCAQHLTHEGNPIK

6jc3A

0.03

1.83

0.58

EigenThreader

IDGFTNGVPQFNNRSGVSEESLPRACSNGTPFVTAGVEDDAPEDITDTLERILSIQAQVWVTSETRRINKYMQQGQSLAVRIFLVSELKRGRNTYNLVGDVDSYIRNTGLTAFFLTLKYGINTKTYSFAMGMASVLDFWRLGVEYAQAQGSSILTPAARRGL

6t15k

0.11

0.07

2.67

0.45

FFAS-3D

-------------------------------SSLPPNALKPAFGPPDKVAAQKFKESLMATEKHAKDTSNMWVKIALTAVNTYFVEKEHAEHREHLKHVPDSEWPRDYE-FMNIRSKPFF------WGDGDKT-----------LFWNPVVNRHIEHD----

5yfpB

0.06

2.64

0.85

SPARKS-K

NQDKSQGCVELSYYLKINQLFQIISDTGKDSEGLKSTVEPNKVNTISGTSYLNLNCQPSSQGLTIIEMWLLILKYINDLWKICDQFIEFWKFLDGTYQNSIINEK-----RKENILIGDSNIIESYQKSLILKEEQINEVRLKGEEFITSVSQNLISFFTSS

4yonA

0.10

0.06

2.03

0.40

CNFpred

---------------------------------------------------PGPCAAARESERQLRLRLCVLNEILGTERDYVGTLRFLSAFLHRIRQNVADSVEKGLTEE----------NVKVLFS------NIEDILEVHKDFL---------AALEYC

3edvA

0.07

0.06

2.28

0.83

DEthreader

-----------------------QEVDTNWALELDTRQIAAYAKAIQENEVLEAWKSLLDACE-SRRVRLVDTGDKFRFFSMVRDLMLWMEDVIQIQLNQGAEARDSTC-ELGSLLARK----------YASEEIKEKLLQLTEKRKEMIDKWEDRWEWLRL

3h4kA

0.07

2.83

0.63

MapAlign

GLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAESHNWSTMVEGVQSHIGSLNWGYKVALRDLLVKGHYTDGKKFEVGVKLDKNGRVVCTDDEQTTVSNVYAIGDINAAIQAGRYLARRLFAGATTVFTPLEYGA

5y6pC1

0.12

0.10

3.73

0.62

MUSTER

QADLPPPGIPSGQDPLDNAPYVPRPVETYEDRGFATILPRTWEGETNTIGAGDIEEVEESRKVPVAASTGAFVEYARMMKEERAQALADQARRNSAPTSGRPTCGET--EGTEFVSNARP-------------ILVDGVKVVEYWGVPNGPVPRLFGG--PG

1vt4I3

0.12

0.10

3.49

0.77

HHsearch

-----EYALHRSIVDHYNIPKTFDSDDLI--PPYLDQYFYSHI-------------GHHLKNIEHPERMTLFLDFRFLEQKIRHDSTAWNASGSILNTLQQLKFYDNDPKYERAILDFLPKIEENLICSKYT-DL--LRIAMAEDEAI------FEEAHKQV

5af3A

0.09

3.33

0.43

CEthreader

YLVVPRATLATWADQPIITALPHPTGSHARLPFVGIAEAYRRAGVPMQRIRPSLDWLIKNVGPHALASQDLCTDGAEVLWRFAERSGEGSPDDLVVRGLIVPRSGQYVFKEIVEHYLQQISFADDNLASMIRLPQYGDANVVLDPRRGYGQPVFDGSGVRVA

(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	0.3574

(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	6ns2A	0.50	5.13	0.050	0.852	model1_6ns2A.pdb.gz
2	3vf1A	0.48	4.97	0.063	0.821	model1_3vf1A.pdb.gz
3	6xoxR	0.48	4.77	0.078	0.784	model1_6xoxR.pdb.gz
4	4av3A	0.48	4.54	0.030	0.741	model1_4av3A.pdb.gz
5	1xmeA	0.48	4.91	0.054	0.796	model1_1xmeA.pdb.gz
6	6wngA	0.47	4.19	0.055	0.722	model1_6wngA.pdb.gz
7	6hwhV	0.47	5.24	0.020	0.802	model1_6hwhV.pdb.gz
8	2p0mA2	0.47	5.08	0.043	0.809	model1_2p0mA2.pdb.gz
9	6h7yA	0.47	5.14	0.021	0.809	model1_6h7yA.pdb.gz
10	6xkwn	0.47	4.80	0.032	0.778	model1_6xkwn.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:0042803	1.00	protein homodimerization activity
GO:0043169	0.57	cation binding
GO:0016701	0.57	oxidoreductase activity, acting on single donors with incorporation of molecular oxygen

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:0006749	1.00	glutathione 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:0005829	1.00	cytosol
GO:0016020	0.69	membrane
GO:0005737	0.69	cytoplasm
GO:0043226	0.50	organelle
GO:0005886	0.50	plasma membrane

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	1k87A	0.438	4.74	0.050	0.698	1.5.99.8	133
2	0.060	1up8A	0.445	5.33	0.092	0.809	1.11.1.18	NA
3	0.060	2pg0A	0.443	4.77	0.056	0.722	1.3.99.3	NA
4	0.060	3czoB	0.461	4.94	0.054	0.772	4.3.1.3	NA
5	0.060	1k7wD	0.422	4.65	0.022	0.691	4.3.2.1	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:

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	1u8vC	0.460	4.51	0.027	0.735	0.23	FAD	complex1.pdb.gz	129,131,132
2	0.01	3d7gA	0.467	5.33	0.014	0.827	0.10	MUD	complex2.pdb.gz	82,83,112,114
3	0.01	2jhaA	0.420	5.23	0.021	0.753	0.23	GP3	complex3.pdb.gz	126,127,128
4	0.01	3mk7A	0.457	5.24	0.041	0.802	0.11	HEM	complex4.pdb.gz	36,39,40,72,79
5	0.01	3oibA	0.459	4.58	0.044	0.728	0.13	FDA	complex5.pdb.gz	36,37,80,162
6	0.01	3eh5A	0.468	4.79	0.025	0.772	0.14	HEM	complex6.pdb.gz	80,81,83,84,133,134
7	0.01	2c6cA	0.409	5.13	0.060	0.722	0.10	24I	complex7.pdb.gz	82,83,125,126
8	0.01	2jhpA	0.407	5.57	0.071	0.747	0.17	SAH	complex8.pdb.gz	83,125,129
9	0.01	3p4tB	0.458	4.61	0.044	0.728	0.23	FAO	complex9.pdb.gz	83,84,129,131
10	0.01	1lkxA	0.343	5.55	0.092	0.630	0.14	UUU	complex10.pdb.gz	41,43,83,128,142,143

	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.