D-I-TASSER A2A3K4-D1

D-I-TASSER results for A2A3K4-D1

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

Input Sequence in FASTA format

>A2A3K4 (248 residues)
MAAGVLPQNEQPYSTLVNNSECVANMKGNLERPTPKYTKVGERLRHVIPGHMACSMACGG
RACKYENPARWSEQEQAIKGVYSSWVTDNILAMARPSSELLEKYHIIDQFLSHGIKTIIN
LQRPGEHASCGNPLEQESGFTYLPEAFMEAGIYFYNFGWKDYGVASLTTILDMVKVMTFA
LQEGKVAIHCHAGLGRTGVLIACYLVFATRMTADQAIIFVRAKRPNSIQTRGQLLCVREF
TQFLTPLR

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 \| \| \| \| \| \| \| \| \| \| \| \| MAAGVLPQNEQPYSTLVNNSECVANMKGNLERPTPKYTKVGERLRHVIPGHMACSMACGGRACKYENPARWSEQEQAIKGVYSSWVTDNILAMARPSSELLEKYHIIDQFLSHGIKTIINLQRPGEHASCGNPLEQESGFTYLPEAFMEAGIYFYNFGWKDYGVASLTTILDMVKVMTFALQEGKVAIHCHAGLGRTGVLIACYLVFATRMTADQAIIFVRAKRPNSIQTRGQLLCVREFTQFLTPLR
Prediction	CCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCCCCCHHHHHHHHHHHCCCCCCCHHHCCCCCCCCCCHHHHHHHCCCCCCCCCCSSCCCSSSSCCCCCCCCCHHHHHHHHHHCCCCSSSSCCSCCCCCCCCCCCSCCCCCCCCHHHHSSCCSSSSSCCCCCCCCCCHHHHHHHHHHHHHHHHCCCSSSSCCCCCCHHHHHHHHHHHHHCCCCHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHCC
Confidence	98766678888401136642124123201356887245676555543342212011217757785785774320013468887601798689728999873135668999980994899823035444212321023442115366222234899724689999998999999999999987397899869999817999999999983999999999999968998789999999999999997329
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 \| \| \| \| \| \| \| \| \| \| \| \| MAAGVLPQNEQPYSTLVNNSECVANMKGNLERPTPKYTKVGERLRHVIPGHMACSMACGGRACKYENPARWSEQEQAIKGVYSSWVTDNILAMARPSSELLEKYHIIDQFLSHGIKTIINLQRPGEHASCGNPLEQESGFTYLPEAFMEAGIYFYNFGWKDYGVASLTTILDMVKVMTFALQEGKVAIHCHAGLGRTGVLIACYLVFATRMTADQAIIFVRAKRPNSIQTRGQLLCVREFTQFLTPLR
Prediction	75442334443333334535624663464364241424413520341035524010001245053333640553452362020000164440312124423640430440272404100301453525302200243342313464034220211301132210032620340041036017732000002133100000000000344704053004202631440042640240033016204738
	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                 180                 200                 220                 240

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

SS
Seq

CCCCCCCCCCCCCCCCCCCCCCCCHHHCCCCCCCCCHHHHHHHHHHHCCCCCCCHHHCCCCCCCCCCHHHHHHHCCCCCCCCCCSSCCCSSSSCCCCCCCCCHHHHHHHHHHCCCCSSSSCCSCCCCCCCCCCCSCCCCCCCCHHHHSSCCSSSSSCCCCCCCCCCHHHHHHHHHHHHHHHHCCCSSSSCCCCCCHHHHHHHHHHHHHCCCCHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHHCC
MAAGVLPQNEQPYSTLVNNSECVANMKGNLERPTPKYTKVGERLRHVIPGHMACSMACGGRACKYENPARWSEQEQAIKGVYSSWVTDNILAMARPSSELLEKYHIIDQFLSHGIKTIINLQRPGEHASCGNPLEQESGFTYLPEAFMEAGIYFYNFGWKDYGVASLTTILDMVKVMTFALQEGKVAIHCHAGLGRTGVLIACYLVFATRMTADQAIIFVRAKRPNSIQTRGQLLCVREFTQFLTPLR

1zvrA

0.09

0.07

2.77

1.00

DEthreader

---------K-YDPLEYRQGI----------NERYELCYPALLVV--P-A----------------N--IP-DEELKVASRRIPVSWITITRCSQPMVSGKRSKEDEKYLQAIMKIFIFDARPSVNAVANKAKG----GG-YESEDAY-QNAELVFLDIHNIVMEHIKLILAGALRIADKVEKTSVVVHSSDGWDRTAQLTSLAMLMLDGYRFEVLVEKEWLSFGHRFRVSPVFLQFIDCVWQMTRQF

2bzlA

0.16

0.13

4.40

1.49

SPARKS-K

IPTKENNTGYINASHIKAEWHYIATQGPLPHTCHDFWQMVWEQIAMVTAE------EEGGR---TKSHRYWPKKHSS-------ATYGKFKVTTKFRTDS-----------VCYATTGLKVKHLLSGQE--------------------RTVWHLQYDWPDHGCPDVQGFLSYLEEIQSVRRHTPIVVHCSAGVGRTGVLILSELMIYCLVEVPMMLRLLREQRMFMIQTIAQYKFVYQVLIQFLQNS

1oheA

0.24

0.21

6.65

0.76

MapAlign

------------VYLDITDRLCFAIDFGPLNLAMVYRYCCKINKKLKETSYIPFRDAAYGSCNYITLLDCEYEHYEKAENGDLNWIIDRFIAFCGPHSHQHSPETYIQYFKNHNVTTIIRLNKR----------------MYDAKRFTDAGFDHHDLFFADGSTPTDAIVKEFLDICENA--EGAIAVHSKAGLGRTGTLIACYIMKHYRMTAAETIAWVRICRPGSVIG-PQQQFLVMKQTNLWLEG

5xw4A

0.17

0.16

5.29

0.56

CEthreader

ANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEGDFNVLTPDFIAFASPQEDLNQPFSVLNFFANNNVQLVVRLNSH----------------LYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVG-PQQHWLYLHQNDFREWK

5xw4A2

0.21

0.16

4.98

1.08

MUSTER

-------------------------------TIQDVVYGVWRAKEKG--------------SFNLESYEKYEHVE----FGDFNVLTPDFIAFASPQELNQPFKSVLNFFANNNVQLVVRLNSHL----------------YNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVG-PQQHWLYLHQNDFREWK

2shpA

0.20

0.17

5.40

1.78

HHsearch

RYKNIHDSDYINANIIMPKKSYIATQGCLQNTVNDFWRMVFQENSRVI--VMTTKEVERGKS---KCVKYWPDEYAKEYGVMR--VR-NVKESAAHD------Y----------TLRELKLSK-------------------VGQGNTERTVWQYHFTWPDHGVPDPGGVLDFLEEVHHKQDAGPVVVHCSAGIGRTGTFIVIDILIDKDIDVPKTIQMVRSQRSGMVQTEAQYRSIYMAVQHYIETL

1fq1A

0.24

0.16

5.02

1.65

FFAS-3D

--------------------------------------------------------------------------EDEQTPIHISWLSQFLGLCALPKDVRRNVQKDTEELKSCGIQDIFVFCTRGELSKY--------RVPNLLDLYQQCGIITHHHPIADGGTPDIASCCEIMEELTTCLKYRKTLIHSYGGLGRSCLVAACLLLYLSTISPEQAIDSLRDLRGGAIQTIKQYNYLHEFRDKLAAHL

4rkkA

0.17

0.15

5.06

0.92

EigenThreader

AGDGALALQEPRVDTPGGELSWEGNGPHHDENNPIGHWI--------EATGHTNEMKHT--TDFYFNIAGHQ-------AMHYSRILPNIWLGSCPRQVEHVTIKLKHEL---GITAVMNFQTEWDIVQNSSGCNRYMTPDTMIKLYREEGLAYIWMPTPDMSTGRVQMLPQAVCLLHALLEKGHVYVHSNAGVGRSTAAVCGWLQYVMGWNLRKVQYFLMAKRPAVYIDEEALARAQEDFFQKFGKV

2ooqA

0.20

0.15

4.91

1.46

CNFpred

-------SDYINANYIDGPRHYIATQGPMQETVKDFWRMIWQEN--SASIVMVTNLVEVGRV---KCVRYWPDDT---------EVYGDIKVTLIETE---------------YVIRTFTVQKKG--------------------YHEIRELRLFHFTWPDHGVPCATGLLGFVRQVKFLNPAGPIVVHCSAGAGRTGCFIAIDTMLDMVVDIFNCVRELRAQRVNLVQTEEQYVFVHDAILEACLC-

1zvrA2

0.09

0.07

2.77

1.00

DEthreader

---------K-YDPLEYRQGI----------NERYELCYPALLVV--P-A----------------N--IP-DEELKVASRRIVLSWITITRCSQPMVGGKRSKEDEKYLQAIMKIFIFDARPSVNAVANKAKG----GG-YESEDAY-QNAELVFLDIHNIMWEHIKLILAGALRIADKVGKTSVVVHSSDGWDRTAQLTSLAMLMLDGYRFEVLVEKEWLSFGHRFRVFLQFIDCVWQMTRQFPAY

(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	0.6866

(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	4y7iA	0.67	3.60	0.110	0.839	model1_4y7iA.pdb.gz
2	1zvrA2	0.67	3.67	0.076	0.843	model1_1zvrA2.pdb.gz
3	2qdpA	0.66	3.50	0.155	0.802	model1_2qdpA.pdb.gz
4	2jjdF	0.66	3.73	0.163	0.815	model1_2jjdF.pdb.gz
5	1larA	0.66	3.80	0.170	0.819	model1_1larA.pdb.gz
6	5xw4A	0.66	3.16	0.195	0.762	model1_5xw4A.pdb.gz
7	2pa5A	0.66	3.33	0.167	0.790	model1_2pa5A.pdb.gz
8	2pi7A	0.65	3.49	0.157	0.790	model1_2pi7A.pdb.gz
9	1jlnA	0.65	3.68	0.154	0.806	model1_1jlnA.pdb.gz
10	2yf0A	0.65	3.77	0.129	0.835	model1_2yf0A.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:0016791	0.99	phosphatase activity
GO:0004721	0.89	phosphoprotein phosphatase activity
GO:0004725	0.86	protein tyrosine phosphatase activity
GO:0097159	0.59	organic cyclic compound binding
GO:1901363	0.58	heterocyclic compound 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:0009987	0.90	cellular process
GO:0044699	0.80	single-organism process
GO:0044763	0.72	single-organism cellular process
GO:0065007	0.68	biological regulation
GO:0050789	0.68	regulation of biological process
GO:0050794	0.67	regulation of cellular process
GO:0044767	0.67	single-organism developmental process
GO:0016043	0.65	cellular component organization
GO:0030030	0.57	cell projection 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:0044464	1.00	cell part
GO:0044424	0.99	intracellular part
GO:0043229	0.97	intracellular organelle
GO:0043227	0.96	membrane-bounded organelle
GO:0043231	0.95	intracellular membrane-bounded organelle
GO:0005634	0.93	nucleus
GO:0005737	0.90	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	0.251	2g6zA	0.530	2.11	0.124	0.581	3.1.3.16 3.1.3.48	94,189,196,201
2	0.216	1zzwA	0.542	1.90	0.207	0.585	3.1.3.16 3.1.3.48	115
3	0.203	2hcmA	0.550	2.60	0.171	0.613	3.1.3.16 3.1.3.48	94,196
4	0.192	2nz6A	0.631	3.68	0.146	0.770	3.1.3.48	196
5	0.181	1wrmA	0.528	2.33	0.151	0.589	3.1.3.16 3.1.3.48	221

	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	1oheA	0.646	3.22	0.241	0.750	1.16	III	complex1.pdb.gz	161,190,191,192,193,194,195,196,230
2	0.31	2qbsA	0.644	3.56	0.145	0.782	0.99	024	complex2.pdb.gz	162,191,192,194,195,196,229,233
3	0.18	3o5xA	0.644	3.23	0.163	0.770	0.84	JZG	complex3.pdb.gz	159,190,196,233
4	0.15	2f6zA	0.644	3.56	0.145	0.782	0.81	UN5	complex4.pdb.gz	64,161,162,190,191,192,194,195,196,221,225,226,229
5	0.11	3brhA	0.650	3.15	0.167	0.766	0.81	III	complex5.pdb.gz	56,161,162,192,226,229,230
6	0.10	3omhA	0.632	3.46	0.158	0.762	0.92	III	complex6.pdb.gz	130,190,191,192,193,194,195,196,230
7	0.10	1g7gA	0.644	3.56	0.141	0.782	0.96	INX	complex7.pdb.gz	161,162,191,192,194,195,196,229,233
8	0.10	3omhC	0.635	3.45	0.161	0.766	0.89	III	complex8.pdb.gz	190,191,192,193,194,196,229,230,232
9	0.03	1q6tB	0.645	3.17	0.159	0.766	0.99	600	complex9.pdb.gz	195,199,202,203
10	0.03	1lqfC	0.646	3.23	0.163	0.770	0.94	BGD	complex10.pdb.gz	56,65,162,190,191,192,193,194,195,196,229

	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.