D-I-TASSER Q8NDZ2-D1

D-I-TASSER results for Q8NDZ2-D1

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

Input Sequence in FASTA format

>Q8NDZ2 (108 residues)
MAPASASGEDLRKLPTMAEVNGEQDFIDLTRETRPRTKDRSGLYVIDLTRAEGENRPIAT
LDLTLEPVTPSQKEPTSLQTCASLSGKAVMEGHVDRSSQPTARRIINS

Predicted Secondary Structure

Sequence	20 40 60 80 100 \| \| \| \| \| MAPASASGEDLRKLPTMAEVNGEQDFIDLTRETRPRTKDRSGLYVIDLTRAEGENRPIATLDLTLEPVTPSQKEPTSLQTCASLSGKAVMEGHVDRSSQPTARRIINS
Prediction	CCCCCCCHHHHHHCCCHHHHCCCCCHHHHHHHCCCCCCCCCCSSSSSCCCCCCCCCCCSSSSSSSCCCCCCCCCCCCHHHHHHHCCHHHHHCCCCCCCCCHHHHHHCC
Confidence	997555604455365134315873232322203787556786079973456566775136631441378666799506776521114455245665566036676319
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 \| \| \| \| \| MAPASASGEDLRKLPTMAEVNGEQDFIDLTRETRPRTKDRSGLYVIDLTRAEGENRPIATLDLTLEPVTPSQKEPTSLQTCASLSGKAVMEGHVDRSSQPTARRIINS
Prediction	744454537414513434625455311412464454457441000020344675633123141314324466653541431341445522545454564431443278
	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

                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCHHHHHHCCCHHHHCCCCCHHHHHHHCCCCCCCCCCSSSSSCCCCCCCCCCCSSSSSSSCCCCCCCCCCCCHHHHHHHCCHHHHHCCCCCCCCCHHHHHHCC
MAPASASGEDLRKLPTMAEVNGEQDFIDLTRETRPRTKDRSGLYVIDLTRAEGENRPIATLDLTLEPVTPSQKEPTSLQTCASLSGKAVMEGHVDRSSQPTARRIINS

6bymA

0.07

3.00

0.59

CEthreader

GSNTEYMQKVITRDKNNVNVETIPKFTPSLVEGGSRHYEKQTKCLLTESIEHMDINNYVLVTQTTKTPGSNFAVESKIFLFWGQHDTTNMTVITKITSKSFLKGAIEK

2hlwA

0.08

3.25

0.60

EigenThreader

MPGEVQASYLKSQSKLSDEGRLEEGQKGVGDGTVSWGDMTLTRWTGMIIGPPRTIYENRIYSLKIECGPKYPEAPPFVRFVTKINMNGVGVVDPRAISVLAKVLQELR

6m04A4

0.13

0.10

3.54

0.32

FFAS-3D

LQHLHITGNKVDILPKQLFKCIKLRTLNLGQNCITSLPEKSQLTQLELKGNCFDRLPCRMLKKSGLVVEDHLFDPLEVKEALNQD-----------------------

6f1tg2

0.03

1.64

0.63

SPARKS-K

------------VVSCLDWSSQYPELLVASYNNNEDAPHEPDGVALVWNMKYKKTTPEYVFHCQSAVMSATFAKFHPNLVVGGTYSGQIVLWDNRSNKRTPVQRTPLS

4z12A

0.19

0.05

1.50

0.55

CNFpred

-----------------------------------------YATVTLVPRTGCEDLTVGEIKIELVPI----------------------------------------

1p58A1

0.07

0.06

2.29

0.83

DEthreader

FVEGVSGGSWVDIVLESCVTTMTLDF-EL-I-KTEAKQPATIVQLEYTVVITKLGTVTMECSPGLFMVLAEIQMS-------------------SG-NLLFTGHLKCR

2pffB

0.06

2.44

0.79

MapAlign

-----GGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGGG--

1vw4L

0.18

5.75

0.67

MUSTER

TTSNSVAQAELKSQQLFLAGDNRKLMKRLFSEIAPRYLERPGGRVLRLEPRANDSAPQSVLELVDSPVMSESHTVNRGNLKMWLLVKSVINDDAQLPHNPLTLQNLHK

6an0A

0.08

0.03

1.08

0.38

HHsearch

------------------------------------------------------------------------HHHHHMQTYINPPLSEWKNRQKAEDLQNIVLTVFED

3hn8A2

0.04

1.99

0.48

CEthreader

-GGSEKADLGELNFSLCYLPTAGLLTVTIIKASNLKAMDLTGFSDPYVKASLISEGVGLSIAVVDYDCIGHNEVIGVCRVGPEAADPHGREHWAENPRKPVEHWHQLV

(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	0.5479

(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	1qlvA	0.47	4.19	0.097	0.815	model1_1qlvA.pdb.gz
2	3wd7A	0.47	4.20	0.049	0.815	model1_3wd7A.pdb.gz
3	2h84A	0.46	4.25	0.029	0.824	model1_2h84A.pdb.gz
4	3tsyA2	0.46	4.20	0.067	0.815	model1_3tsyA2.pdb.gz
5	6j1mA	0.46	4.24	0.068	0.815	model1_6j1mA.pdb.gz
6	3dh9A	0.46	4.32	0.069	0.796	model1_3dh9A.pdb.gz
7	2d51A	0.46	4.29	0.058	0.815	model1_2d51A.pdb.gz
8	4jaoD	0.46	4.33	0.058	0.824	model1_4jaoD.pdb.gz
9	3oitA	0.46	4.28	0.069	0.815	model1_3oitA.pdb.gz
10	3i8uX	0.46	4.17	0.043	0.778	model1_3i8uX.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:0032184	1.00	SUMO polymer 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:0008152	0.38	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:0005737	1.00	cytoplasm

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	2yquA	0.436	4.39	0.041	0.778	1.8.1.4	NA
2	0.060	1yvgA	0.441	4.55	0.029	0.806	3.4.24.68	NA
3	0.060	2zzbC	0.441	4.42	0.050	0.796	1.8.1.9	NA
4	0.060	2g18G	0.447	4.29	0.060	0.768	1.3.7.5	21
5	0.060	1tlbA	0.439	4.38	0.070	0.759	1.3.3.3	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	2wlsB	0.449	4.76	0.074	0.843	0.11	X13	complex1.pdb.gz	8,23,47
2	0.01	3q6jB	0.451	4.27	0.053	0.796	0.12	NAP	complex2.pdb.gz	12,23,24
3	0.01	2d1eA	0.454	4.41	0.042	0.806	0.16	BLA	complex3.pdb.gz	8,23,24,25,33
4	0.01	1maaD	0.438	4.71	0.049	0.824	0.22	UUU	complex4.pdb.gz	8,10,11
5	0.01	2nvkX	0.454	4.19	0.069	0.787	0.28	NAP	complex5.pdb.gz	3,4,17,18,24
6	0.01	2c3dA	0.450	4.34	0.053	0.796	0.18	COM	complex6.pdb.gz	8,18,21
7	0.01	2jezA	0.460	4.51	0.084	0.833	0.10	HLO	complex7.pdb.gz	9,23,26,27
8	0.01	3dgzA	0.453	4.44	0.071	0.796	0.16	NA7	complex8.pdb.gz	16,17,21,87,101
9	0.01	1ee0A	0.465	4.21	0.097	0.815	0.11	CAA	complex9.pdb.gz	19,20,61,62,88
10	0.01	4a23A	0.438	4.67	0.049	0.815	0.24	C56	complex10.pdb.gz	20,22,23,24,26

	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.