D-I-TASSER P35998-D1

D-I-TASSER results for P35998-D1

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

Input Sequence in FASTA format

>P35998 (88 residues)
MPDYLGADQRKTKEDEKDDKPIRALDEGDIALLKTYGQSTYSRQIKQVEDDIQQLLKKIN
ELTGIKESDTGLAPPALWDLAADKQTLQ

Predicted Secondary Structure

Sequence	20 40 60 80 \| \| \| \| MPDYLGADQRKTKEDEKDDKPIRALDEGDIALLKTYGQSTYSRQIKQVEDDIQQLLKKINELTGIKESDTGLAPPALWDLAADKQTLQ
Prediction	CCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCHHHCCHHHHHHHHC
Confidence	9741131201132221224799989979999999835672148999999999999999999739752346889823336377787519
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 \| \| \| \| MPDYLGADQRKTKEDEKDDKPIRALDEGDIALLKTYGQSTYSRQIKQVEDDIQQLLKKINELTGIKESDTGLAPPALWDLAADKQTLQ
Prediction	7474437645536656666762541465315204422433136405522640551164046324344353332333323253146438
	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

                   |                   |                   |                   |

SS
Seq

CCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCHHHCCHHHHHHHHC
MPDYLGADQRKTKEDEKDDKPIRALDEGDIALLKTYGQSTYSRQIKQVEDDIQQLLKKINELTGIKESDTGLAPPALWDLAADKQTLQ

5lm1A

0.11

0.09

3.30

1.00

DEthreader

EKAKLLREMMAKIEDKNEVLFMNVYAAVRRVLSDLDQKWNSTLQTLVASYEAYEDLMKKSQ-EGRDFY---------DL-ESKAA---

5l4gH2

1.00

0.41

11.45

2.04

HHsearch

-------------------------------------QSTYSRQIKQVEDDIQQLLKKINELTGIKESDTGLA---------------

6hwiA

0.10

3.76

0.54

CEthreader

AASQYGATAPYTLAIVESVADNWLTPTDWNTLVRAVLSGGDHLLWKSEFFENCRDTAKRNQQAGNGWDFDMLTGSGNYSSTDAQMQYD

2jgpA

0.12

4.38

0.42

EigenThreader

FDLEVAPLMHHSISDQGDVLPELRIQYKDFAVWQQEFSQSAAFHKQEAYWLQTFGLHQLAQATGTTLYMVLLAAYNVLLAKYAGQEDI

5l4gH2

1.00

0.41

11.45

0.64

FFAS-3D

-------------------------------------QSTYSRQIKQVEDDIQQLLKKINELTGIKESDTGLA---------------

1a04A2

0.11

0.09

3.32

0.67

SPARKS-K

LSEAL-----TPVLAASLERDVNQLTPRERDILKLIAQGPNKMIARRLESTVKVHVKHMLKKMKLK-------SRVEAAVWVHQERIF

4fyeA

0.24

0.14

4.24

0.40

CNFpred

-------------------------DQAKLDQLKNQ-VDGYEKSIKKQESAIYELHNQIDALR-------------KAYYTEHKGQIN

5hb4B

0.08

0.07

2.67

1.00

DEthreader

LRACIFYVLKALMIRKVEGNS-AELEVLIEWLTVRNRANLLLTARLNLLQAWANLLLVMIESNDFKKMLGLIGD--------------

6hwiA

0.11

4.07

0.82

MapAlign

AASQYGATAPYTLAIVESVADNWLTPTDWNTLVRAVLSGGDHLLWKSEFFENCRDTAKRNQQNGWDFDMLTGSGNYSYDPGLFAQIQA

5l4gH

1.00

0.58

16.23

0.71

MUSTER

-------------------------------------QSTYSRQIKQVEDDIQQLLKKINELTGIKESDTGLAPPALWDLAADKQTLQ

(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	0.3104

(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	5dlqB1	0.57	3.27	0.070	0.807	model1_5dlqB1.pdb.gz
2	4jrfA	0.55	3.78	0.100	0.886	model1_4jrfA.pdb.gz
3	3k07A	0.54	3.49	0.071	0.852	model1_3k07A.pdb.gz
4	3pjrA	0.54	3.39	0.110	0.807	model1_3pjrA.pdb.gz
5	6nctA	0.54	3.81	0.025	0.841	model1_6nctA.pdb.gz
6	2x6fA	0.54	3.87	0.073	0.852	model1_2x6fA.pdb.gz
7	3ihyC	0.54	3.83	0.062	0.852	model1_3ihyC.pdb.gz
8	2x38A	0.54	3.90	0.050	0.852	model1_2x38A.pdb.gz
9	2y3aA	0.53	3.93	0.050	0.852	model1_2y3aA.pdb.gz
10	4d0lA	0.53	3.86	0.087	0.830	model1_4d0lA.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:0016787	1.00	hydrolase activity
GO:0016887	0.99	ATPase activity
GO:0036402	0.93	proteasome-activating ATPase activity
GO:0017025	0.93	TBP-class protein 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:0071704	1.00	organic substance metabolic process
GO:0044238	1.00	primary metabolic process
GO:0009987	1.00	cellular process
GO:0006511	0.99	ubiquitin-dependent protein catabolic process
GO:0050794	0.95	regulation of cellular process
GO:0051128	0.94	regulation of cellular component organization
GO:0031325	0.94	positive regulation of cellular metabolic process
GO:0030163	0.94	protein catabolic process
GO:0010604	0.94	positive regulation of macromolecule metabolic process
GO:0006355	0.94	regulation of transcription, DNA-templated
GO:0045899	0.93	positive regulation of RNA polymerase II transcriptional preinitiation complex assembly
GO:0030433	0.93	ER-associated ubiquitin-dependent protein catabolic 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:0044424	1.00	intracellular part
GO:0000502	0.99	proteasome complex
GO:0044444	0.98	cytoplasmic part
GO:0044446	0.95	intracellular organelle part
GO:0031597	0.93	cytosolic proteasome complex
GO:0031595	0.93	nuclear proteasome complex
GO:0008540	0.92	proteasome regulatory particle, base subcomplex

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	3ffhA	0.500	3.88	0.024	0.830	2.6.1.9	NA
2	0.060	2w1zB	0.528	3.41	0.064	0.818	2.7.-.-	NA
3	0.060	2hoyA	0.473	4.23	0.038	0.795	5.4.3.8	NA
4	0.060	3drwA	0.500	4.28	0.103	0.841	2.7.1.146	77,79
5	0.060	2x6fA	0.536	3.87	0.073	0.852	2.7.1.137 2.7.1.153 2.7.1.154	55,65

	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	0.07	2h2jA	0.509	3.91	0.098	0.818	0.35	MLZ	complex1.pdb.gz	56,57,64,82,83
2	0.06	2x6fB	0.534	4.05	0.061	0.852	0.34	3MA	complex2.pdb.gz	65,66,71
3	0.01	1ozvA	0.515	3.69	0.098	0.807	0.32	LYS	complex3.pdb.gz	55,56,57,60,61,83
4	0.01	3qf7A	0.529	4.18	0.094	0.932	0.37	ANP	complex4.pdb.gz	69,70,71
5	0.01	1mlvA	0.519	3.90	0.098	0.818	0.18	SAH	complex5.pdb.gz	53,54,64,65,72,73
6	0.01	2x38A	0.536	3.90	0.050	0.852	0.15	IC8	complex6.pdb.gz	64,65,70,77
7	0.01	1e7vA	0.529	3.91	0.038	0.852	0.12	LY2	complex7.pdb.gz	63,64,65,70,72
8	0.01	2h2jB	0.519	3.96	0.072	0.830	0.28	MLZ	complex8.pdb.gz	56,79,81
9	0.01	3r7rA	0.524	3.99	0.038	0.852	0.13	FAZ	complex9.pdb.gz	62,65,66,67
10	0.01	2y3aA	0.534	3.93	0.050	0.852	0.13	GD9	complex10.pdb.gz	50,63,68,69,70,71

	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.