D-I-TASSER P42336-D1

D-I-TASSER results for P42336-D1

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

Input Sequence in FASTA format

>P42336 (271 residues)
MPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQ
LLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGSTKSLWVINSALRI
KILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDL
PRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLL
NPIGVTGSNPNKETPCLELEFDWFSSVVKFP

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| MPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFP
Prediction	CCCCCCCCHHHCCCCCCCCSSSSSSCCCSSSSSSSSCCCCCHHHHHHHHHHHHHHCCHHHHHCCCCCSSSSSSCCCCCSSHHHHCCCCCCCCCCCCCCCCCCCCCCCSSSSSSCCCCSSSSSSSSCCCCCCCCCCCSSSSSSSSSSCCSSCCCCSSSCCCCCCCCSSCSSSSCCCSHHHCCHHHSSSSSSSSSCCCCCCCCCCSSSSSSSSSSSCCCCCSSCCCSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCSSSSSSSCCCCCCCSCC
Confidence	9898886134346889981799997487158999825878699999999999875876787358776289997478702011212244323466557556666788635722158865999986436888767761599999999799883561571466778880315788376134199333599999986278777775026888858987358816523289984148777765468887777889999659999966899874388
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 \| \| \| \| \| \| \| \| \| \| \| \| \| MPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFP
Prediction	7324341240033444453010000031003020403461304300520263046230232044341000000245253431344343114141022324146445434202303540202021043241536433201000001032440054351543417524033205050313402430100000012345764544310001010201135320341322020132356465213123232524446100010204527440406
	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                 180                 200                 220                 240                 260

                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |                   |

SS
Seq

CCCCCCCCHHHCCCCCCCCSSSSSSCCCSSSSSSSSCCCCCHHHHHHHHHHHHHHCCHHHHHCCCCCSSSSSSCCCCCSSHHHHCCCCCCCCCCCCCCCCCCCCCCCSSSSSSCCCCSSSSSSSSCCCCCCCCCCCSSSSSSSSSSCCSSCCCCSSSCCCCCCCCSSCSSSSCCCSHHHCCHHHSSSSSSSSSCCCCCCCCCCSSSSSSSSSSSCCCCCSSCCCSSSSSCCCCCCCCCCCCCCCCCCCCCCCCCSSSSSSSCCCCCCCSCC
MPPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFP

3hizA2

0.85

0.51

14.25

0.83

DEthreader

-----------------------------------------------------------------E-------------------------------------T-S-TKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYH-GGEPLCDNVNTQVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKE---PLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPGVTGSNPNKE-TPCLELEFDWFSSVVKFD

2x38A

0.26

0.24

7.28

1.78

SPARKS-K

GWVEWLQYSFPLQLEPNRALLVNVKFESEESFTFQVSTKDMPLALMACALRKKATVF----RQQPEEYALQVN----GRHEYLYGNYPLCHFQYICSCLHSVHSSDEQSNLWSLEQPFSIELIEGRK-----VNAMKLVVQAGLFHGNEMLCKTVSSSEVNVSEPVWKQRLEFDISVCDLPRMARLCFALYAVVD--------CPIAWANLMLFDYKDQLKTGERCLYMWPSVL-----LNPAGTVRGNPNTSAAALVIYLPEVA-PVYFP

6nctA

0.95

0.90

25.36

1.53

MapAlign

-------GELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGG-EPLCDNVNTQVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSV------KEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFP

6gy0A

0.28

0.25

7.68

0.95

CEthreader

GWVEWLQYSFPLQLEPNRALLVNVKFEGEESFTFQVSTKDMPLALMACALRKKAT----VFRQQPEEYALQVNG----RHEYLYGNYPLCHFQYITPHLTMVHSRDEQSNLWSLEQPFSIELIEGRKVN-----AMKLVVQAGLFHGNEMLCKTVSSSEVNCSEPVWKQRLEFDISVCDLPRMARLCFALYAVV--------DCPIAWANLMLFDYKDQLKTGERCLYMWPSV-----LLNPAGTVRGNPNTEAAALVIYLPEVAPVYFPA

3hizA2

0.99

0.60

16.75

1.36

MUSTER

--------------------------------------------------------------------------------------------------------ETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKE---PLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFP

3hizA

0.80

0.77

21.79

4.25

HHsearch

PTTEPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNRKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLL---NPIGVTGSNPN-------KETPCLELEFDWF

3hizA2

0.99

0.60

16.75

1.91

FFAS-3D

--------------------------------------------------------------------------------------------------------ETSTKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKE---PLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFP

3hizA

0.58

0.57

16.32

1.48

EigenThreader

VESSPELPKHIYNKLDKGQIIVWVIVSPNNDKQKINHDCVPEQVIAEAIRKKTQLKLCVLEYQG--KYILKVC--GCDEYFLEKYPLSQCIMLGRMPNLMLMAKESLYSTKSLWVINSRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSI---CSVKGRKGAKEPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFP

4wafA

0.69

0.67

19.01

3.74

CNFpred

VESSPELPKHIYNKLDKGQIIVVIWVIDKQKYTLKINHDCVPEQVIAEAIRKK--QLKLCVLEYQGKYILKVCG----CDEYFLEKYPLSQYKYIRPNLMLMAKE-STKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSVKGRKGAKEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFP

6nctA3

0.99

0.59

16.44

0.83

DEthreader

-----------------------------------------------------------------ET---------------------------------------STKSLWVINSALRIKILCATYVNVNIRDIDKIYVRTGIYHGGEPLCDNVNTQRVPCSNPRWNEWLNYDIYIPDLPRAARLCLSICSV------KEEHCPLAWGNINLFDYTDTLVSGKMALNLWPVPHGLEDLLNPIGVTGSNPNKETPCLELEFDWFSSVVKFP

(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	0.654

(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	6nctA	0.58	2.49	0.557	0.624	model1_6nctA.pdb.gz
2	6gy0A	0.52	2.03	0.222	0.550	model1_6gy0A.pdb.gz
3	2x38A3	0.51	1.19	0.387	0.524	model1_2x38A3.pdb.gz
4	2y3aA2	0.50	2.04	0.327	0.542	model1_2y3aA2.pdb.gz
5	2a5uA	0.48	3.12	0.156	0.539	model1_2a5uA.pdb.gz
6	5a52A	0.38	2.77	0.172	0.428	model1_5a52A.pdb.gz
7	2j3zA	0.28	6.56	0.049	0.487	model1_2j3zA.pdb.gz
8	2x6fA	0.27	6.72	0.043	0.498	model1_2x6fA.pdb.gz
9	2w2rA	0.24	5.49	0.040	0.369	model1_2w2rA.pdb.gz
10	3h0lA	0.23	6.73	0.039	0.432	model1_3h0lA.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:0016303	1.00	1-phosphatidylinositol-3-kinase activity
GO:0016307	0.90	phosphatidylinositol phosphate kinase activity
GO:0035005	0.87	1-phosphatidylinositol-4-phosphate 3-kinase activity
GO:0052813	0.69	phosphatidylinositol bisphosphate kinase activity
GO:0046934	0.58	phosphatidylinositol-4,5-bisphosphate 3-kinase 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:0044699	0.86	single-organism process
GO:0009987	0.84	cellular process
GO:0044763	0.82	single-organism cellular process
GO:0071704	0.69	organic substance metabolic process
GO:0044238	0.69	primary metabolic process
GO:0044237	0.69	cellular metabolic process
GO:0006796	0.68	phosphate-containing compound metabolic process
GO:0065007	0.67	biological regulation
GO:0050789	0.67	regulation of biological process
GO:0044710	0.67	single-organism metabolic process
GO:0006644	0.63	phospholipid metabolic process
GO:0050794	0.62	regulation of cellular process
GO:0046488	0.62	phosphatidylinositol metabolic process
GO:0050896	0.59	response to stimulus
GO:0016310	0.57	phosphorylation
GO:0007165	0.50	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:0044424	1.00	intracellular part
GO:0016020	1.00	membrane
GO:0005942	0.99	phosphatidylinositol 3-kinase complex
GO:0005886	0.94	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	0.289	2enqA	0.529	1.84	0.956	0.565	2.7.1.153	141,145,150,152,154,173,175,185,188,212,214,240,243
2	0.060	2a4zA	0.332	6.45	0.020	0.579	2.7.1.153	NA
3	0.060	1s0kA	0.377	6.27	0.084	0.657	3.2.1.18	144
4	0.060	1lnsA	0.366	6.36	0.067	0.642	3.4.14.11	NA
5	0.060	2np0A	0.317	7.13	0.040	0.602	3.4.24.69	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	0.39	3hhmA	0.562	2.74	0.550	0.620	0.17	KWT	complex1.pdb.gz	185,210,211,212,213
2	0.05	3dpdA	0.493	2.98	0.166	0.550	0.23	41A	complex2.pdb.gz	145,147,186,187,188
3	0.05	1e8wA	0.504	3.12	0.154	0.568	0.20	QUE	complex3.pdb.gz	144,148,149,211,212
4	0.05	3l08A	0.482	3.09	0.164	0.539	0.16	ZIG	complex4.pdb.gz	210,212,246
5	0.04	3r7rA	0.473	3.02	0.152	0.531	0.21	FAZ	complex5.pdb.gz	146,184,185,186,187,209
6	0.04	3r7qA	0.478	2.95	0.156	0.535	0.15	FAV	complex6.pdb.gz	145,209,211,212
7	0.02	3s2aA	0.505	3.05	0.167	0.565	0.22	2NQ	complex7.pdb.gz	144,146,186,187,189
8	0.02	3oawA	0.498	2.88	0.165	0.553	0.19	OAW	complex8.pdb.gz	143,148,187,188,189
9	0.02	3ibeA	0.492	2.96	0.165	0.550	0.17	L64	complex9.pdb.gz	210,212,215,223,224
10	0.02	3tl5A	0.480	3.08	0.159	0.542	0.16	980	complex10.pdb.gz	149,154,209,210,211

	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.