D-I-TASSER A6NGB7-D1

D-I-TASSER results for A6NGB7-D1

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

Input Sequence in FASTA format

>A6NGB7 (291 residues)
MARSYGGRVLAAMTLLGIAAAVLAALGAQLLFQLQAGRAELRGLRAEGLGQELGAGPGLP
EDAAGTLLPLAAALAALVLVLGFTCLLLAALCGHLGAELARGPGPRRSDWFLYDCRLLRH
VALGLFCCGISVYLAALSIYALLLFEIETGAAAASILGSGTLVLVAVLTHTLLRAARAAR
RGLHELSPPSFEDDLARPAEVSKASPRAQPQQGIHRRTPYSTCPEPGDPFGSMATATAPA
ALEGGWESSLPASRMHRTLSAGLGHWDGVTHEMRRMLGHRPGSMGKDSTLV

Predicted Secondary Structure

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 \| \| \| \| \| \| \| \| \| \| \| \| \| \| MARSYGGRVLAAMTLLGIAAAVLAALGAQLLFQLQAGRAELRGLRAEGLGQELGAGPGLPEDAAGTLLPLAAALAALVLVLGFTCLLLAALCGHLGAELARGPGPRRSDWFLYDCRLLRHVALGLFCCGISVYLAALSIYALLLFEIETGAAAASILGSGTLVLVAVLTHTLLRAARAARRGLHELSPPSFEDDLARPAEVSKASPRAQPQQGIHRRTPYSTCPEPGDPFGSMATATAPAALEGGWESSLPASRMHRTLSAGLGHWDGVTHEMRRMLGHRPGSMGKDSTLV
Prediction	CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHSSSSSCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHCCCCCCCCCCCCCC
Confidence	986532248999999999999999999999986530245551333466776778899889889888879999999999996159999999999998887508999721478886312233301112103157899999999999742156899999843299999999999999999986054458998755688887435777777788754234788877678999999876688988899986678888888752457777763043999997456999888776559
	H:Helix; S:Strand; C:Coil

Predicted Solvent Accessibility

Sequence	20 40 60 80 100 120 140 160 180 200 220 240 260 280 \| \| \| \| \| \| \| \| \| \| \| \| \| \| MARSYGGRVLAAMTLLGIAAAVLAALGAQLLFQLQAGRAELRGLRAEGLGQELGAGPGLPEDAAGTLLPLAAALAALVLVLGFTCLLLAALCGHLGAELARGPGPRRSDWFLYDCRLLRHVALGLFCCGISVYLAALSIYALLLFEIETGAAAASILGSGTLVLVAVLTHTLLRAARAARRGLHELSPPSFEDDLARPAEVSKASPRAQPQQGIHRRTPYSTCPEPGDPFGSMATATAPAALEGGWESSLPASRMHRTLSAGLGHWDGVTHEMRRMLGHRPGSMGKDSTLV
Prediction	654424430000001221311000100020002043345414424455235623353313560121013100000000110300000000011101120041444531211024033032001010003021121000010001031332210000101111100000010003013244442651425436644344561456444544455344424233134545434443344344425755625144454444144643415301430261045434342553326
	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                 260                 280

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

SS
Seq

CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCHHHHHCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHCHHHHHHHHHHHHHHHHHHCCCCCCCHHHHHHHHHHHHHHHSSSSSCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHCCCCCCCCCCCCCC
MARSYGGRVLAAMTLLGIAAAVLAALGAQLLFQLQAGRAELRGLRAEGLGQELGAGPGLPEDAAGTLLPLAAALAALVLVLGFTCLLLAALCGHLGAELARGPGPRRSDWFLYDCRLLRHVALGLFCCGISVYLAALSIYALLLFEIETGAAAASILGSGTLVLVAVLTHTLLRAARAARRGLHELSPPSFEDDLARPAEVSKASPRAQPQQGIHRRTPYSTCPEPGDPFGSMATATAPAALEGGWESSLPASRMHRTLSAGLGHWDGVTHEMRRMLGHRPGSMGKDSTLV

3qf4A

0.05

2.23

0.46

CEthreader

RYLKPYWIFAVLAPLFMVVEVICDLSQPTLLARIVDEG--------------------IARGDFSLVLKTGILMLIVALIGAVGGIGCTVFASYASQNFGADLRRDLTNDVTQLQNLVMMLLRIVVRAPLLFVGGIVMAVSINVKLSSVLIFLIPPIVLLFVWLTKKGNPLFRKIQESTDEVNRVVRENLREEYENENFRKANESLRRSIISAFSLIVFALPLFIFIVNMGMIAVLWFGGVLVRNNQMEIGSIMAYTNYLMQIMFSLMMIGNILNFIVRASASAKRVLEVL

3qf4A

0.10

3.56

0.72

EigenThreader

GGGSKTLARYLPYWIFAVLAPLFMVVEVICDLSQPTLLARIVDEG-------IARGDFSLVLKTGILMLIVALIGAVGGIGCTVFASYASQNFGADLRRDLFRKVLSFRLTNDVTQLQNLVMMLLRIVVRAPLLFVGGIVMAVSINIMAYTNYLMQIMFSLMMIGNILNFIVRASASAKRVLEVLNEKP---AIEEADNALALPNVEGSYFENTDPVPGSETGSGKSTLMNLIPRLIDPEVDELDVRTVQETVLFSLKWGREDATDDEIVEAAKIAQIGRNFSGGQKQRLS

4jq6A

0.10

0.06

2.14

0.91

FFAS-3D

----AAIMLASTVFFFLTVAGLVTGVAFWHYLYMRGVWIYA---------------GETPTVFRYIDWLITVPLQIIEFYLIIAKLLIASLVMLIGGFIGEAGLGDVVVWWIVGMIAWLYIIYEIF---LFNTIKWIVTVGWAIYPIGYAWGDALNIVYNLADLINKAAFGLAIWAAAMKDKETS----------------------------------------------------------------------------------------------------------

5u71A1

0.13

0.09

3.09

0.79

SPARKS-K

KAGGILNRFSKDIAILDDLLPLTIFDFIQLLLIVIGAIAVVAVLQ-PYIFVATVPVIVAFIMLRAYFLQTSQQLKQLESESPIFTHLVTSLKGLWTLRAFG-----RQPYFETLFALNLHTANWFLYLSTLRWFQMRIEMIFVIFFIAVTFISILTGRVGIILTLAMNIMSTLQWAVNSSIDVDSLMRSVSRVFKFIDMPTE-----------------------------------------------------------------------------------------

3rkoC

0.12

0.06

2.20

0.95

CNFpred

PMSSGVEYLLMLGFFIAFAVKMPVVPLHGWLPDAHSQ----------------------APTAGSVDLAGILLKTAAYGLLRFSLPLFPNASAEFAPIAMW----LGVIGIFYGAWMAAQTDIKRLIAYTSVSHMGFVLIAIYTG-SQLAYQGAVIQMIAHGLSAAGLFILCGQLYERIH---------------------------------------------------------------------------------------------------------------

1bg1A

0.06

0.04

1.86

0.83

DEthreader

V-VTEKQQMLEQHLQDVRKRVQDLEQKMKVVENLQDDFDFNYKTLKSQGSVTR-QKM-QQLEQMLTALDQMRRSIVSELAGLLSAMEVQKTLTDEELADWKRRQIAPPNIC-LDRLENWITSLAESQLQTRQQIKKLEELQQKVSY-KGD-PIVQHRPMLEERIVELFRNLM-KS---F------VVERQPC--P-HPDRPLVIVQFTTK--VRL---------------------------------LVKFPELNYQL------MNMEESNNGSL---------------

3qf4A

0.08

3.10

0.71

MapAlign

---------LARYLKPYWIFAVLAPLFMVVEVICDLSQPTLLARIVDEGIARGDFLVLKTGILMLIVALIGAVGGIGCTVFASYASQNFGADLRRDLFVLSFSISNVTSSLITRLTNDVTQLQNLVMMLLENENFRKANESLRRSIISAFSLIVFALPLFIFIVNMGMIAVLWFGGVLVRNNQMEILMMIGNILNFIVRASASAKRVLEVLNEKPAIEEADNALALPNVEGSVSFENVEFRYFENTDPVLSGVNFSVKPGSLVAVLGETGSGKSTLMNLIPRLIDPERGRV

6p25A2

0.11

0.10

3.74

0.58

MUSTER

FDFENIGDSFTPYVLMRFFSASLGALTVILMYMT--LRYSGVRMWV-----------ALMSAICFAVENSYVTISRYILLDAPLMFFIAAAVYSFKKYEMYPANSLNAYKSLLAT-SSKWVGLFTVTWVGLLCIWRLWFMIGDLTKSSKSIFKVAFAKLAFLLGVPFALYLVFFYIHFQSLTLDGDGASFFSPEFRSTLKNNYKPASFISKFIESHKKMWHINKNLVEPHVYESQPTSWPFLLRGISYWGENNRNVYLLGNAIVWWAVGLIVITELFSWQLGKPILKDSKV

4hkrA

0.17

0.09

2.84

1.07

HHsearch

--TYLSWRKLAKLKASSKTSALLSGFAMVAMVEVQ-------------------------------MLIAFAICTTLLVAVHMLALMISTC-------ILPN-PHERLHWYI-ETAW----AFS-TLLGLILFLLEIAILCWVKFYDRAAWSATVVLIPVIIFMAF-AIHFYRSLVSHKYSGIRELKEQMEQDHLEHH---------------------------------------------------------------------------------------------

5y50A2

0.10

0.08

2.92

0.39

CEthreader

--SMSLFEGMGEFFRFGIPSASMICLEWWSFEFLVLLSGIL--------------------PNPKLEASVLSVCLSTQSSLYQIPESLGAAASTRVANELGAGNPKQARMAVYTAMVITGVESIMVGAIVFGARNVFGYLFS-----SETEVVDYVKSMAPLLSLSVIFDALHAALSGVARGSGRQDIGAYVNLAAYYL--------------FGIPTAILLAFGFKMRGRGLWIGITVGSCVQAVLLGLIVILTNWKKQARKARERVM----------------------

(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	0.5879

(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	1yvlB	0.53	4.93	0.046	0.732	model1_1yvlB.pdb.gz
2	1bg1A	0.52	4.86	0.071	0.732	model1_1bg1A.pdb.gz
3	3p8cA	0.52	5.33	0.047	0.783	model1_3p8cA.pdb.gz
4	1y1uA	0.51	3.93	0.040	0.656	model1_1y1uA.pdb.gz
5	3p8cB	0.49	5.97	0.047	0.794	model1_3p8cB.pdb.gz
6	2z72A2	0.32	6.05	0.072	0.509	model1_2z72A2.pdb.gz
7	3hhmB	0.30	3.24	0.029	0.357	model1_3hhmB.pdb.gz
8	1uusA	0.30	4.87	0.050	0.412	model1_1uusA.pdb.gz
9	4h7uA	0.28	7.13	0.078	0.539	model1_4h7uA.pdb.gz
10	2btpA2	0.28	4.21	0.075	0.361	model1_2btpA2.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:0008017	0.91	microtubule binding
GO:0001071	0.54	nucleic acid binding transcription factor activity
GO:0005215	0.50	transporter 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	0.99	single-organism process
GO:0050794	0.96	regulation of cellular process
GO:0044763	0.96	single-organism cellular process
GO:0044707	0.94	single-multicellular organism process
GO:0045494	0.92	photoreceptor cell maintenance
GO:0098792	0.91	xenophagy
GO:0098779	0.91	mitophagy in response to mitochondrial depolarization
GO:0007605	0.91	sensory perception of sound
GO:0002230	0.91	positive regulation of defense response to virus by host

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:0044444	0.99	cytoplasmic part
GO:0043226	0.99	organelle
GO:0043229	0.98	intracellular organelle
GO:0005829	0.98	cytosol
GO:0043232	0.93	intracellular non-membrane-bounded organelle
GO:0097458	0.92	neuron part
GO:0014069	0.91	postsynaptic density
GO:0001750	0.91	photoreceptor outer segment
GO:0016020	0.88	membrane
GO:0044446	0.80	intracellular organelle part
GO:0043227	0.79	membrane-bounded organelle
GO:0043231	0.73	intracellular membrane-bounded organelle
GO:0005634	0.68	nucleus
GO:0005737	0.66	cytoplasm
GO:0032991	0.59	macromolecular complex
GO:0044425	0.54	membrane part
GO:0005886	0.54	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	2h1nA	0.418	5.66	0.067	0.629	3.4.24.-	NA
2	0.060	2occN	0.413	5.78	0.060	0.653	1.9.3.1	86,124
3	0.060	2v8tA	0.396	4.41	0.090	0.519	1.11.1.6	NA
4	0.060	1p49A	0.443	5.47	0.063	0.684	3.1.6.2	NA
5	0.060	1qleA	0.433	5.96	0.039	0.698	1.9.3.1	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	3d4sA	0.428	4.79	0.052	0.581	0.80	CLR	complex1.pdb.gz	76,79,80,83,156,160
2	0.01	3d4sA	0.428	4.79	0.052	0.581	0.75	CLR	complex2.pdb.gz	83,127,131,134,135,139
3	0.01	1c61A	0.183	5.41	0.038	0.265	0.90	KR	complex3.pdb.gz	24,75,78,79,82,130,133
4	0.01	3d4sA	0.428	4.79	0.052	0.581	0.76	OLC	complex4.pdb.gz	130,133,137,157,158
5	0.01	3d4sA	0.428	4.79	0.052	0.581	0.84	OLC	complex5.pdb.gz	80,81,151,155,156,159
6	0.01	1c61A	0.183	5.41	0.038	0.265	0.73	KR	complex6.pdb.gz	76,77,80,138
7	0.01	2ou8A	0.203	5.59	0.039	0.313	0.74	MTN	complex7.pdb.gz	84,123,127,131

	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.