Receptor
PDB id Resolution Class Description Source Keywords
4Y9T 1.8 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTE (IPR025997) FROM AGROBACTERIUM VITIS S4 (AVI_5305, TARGET EW ITH BOUND ALPHA-D-GLUCOSAMINE AGROBACTERIUM VITIS ABC TRANSPORTER SOLUTE BINDING PROTEIN ENZYME FUNCTION INITEFI STRUCTURAL GENOMICS SOLUTE-BINDING PROTEIN
Ref.: STRUCTURE OF AN ABC TRANSPORTER SOLUTE-BINDING PROT SPECIFIC FOR THE AMINO SUGARS GLUCOSAMINE AND GALAC ACTA CRYSTALLOGR.,SECT.F V. 72 467 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PA1 A:401;
Valid;
none;
submit data
179.171 C6 H13 N O5 C([C@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Y9T 1.8 Å NON-ENZYME: TRANSPORT CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTE (IPR025997) FROM AGROBACTERIUM VITIS S4 (AVI_5305, TARGET EW ITH BOUND ALPHA-D-GLUCOSAMINE AGROBACTERIUM VITIS ABC TRANSPORTER SOLUTE BINDING PROTEIN ENZYME FUNCTION INITEFI STRUCTURAL GENOMICS SOLUTE-BINDING PROTEIN
Ref.: STRUCTURE OF AN ABC TRANSPORTER SOLUTE-BINDING PROT SPECIFIC FOR THE AMINO SUGARS GLUCOSAMINE AND GALAC ACTA CRYSTALLOGR.,SECT.F V. 72 467 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 4Y9T - PA1 C6 H13 N O5 C([C@@H]1[....
2 5BR1 - X6X C6 H13 N O5 C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4Y9T - PA1 C6 H13 N O5 C([C@@H]1[....
2 5BR1 - X6X C6 H13 N O5 C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 4Y9T - PA1 C6 H13 N O5 C([C@@H]1[....
2 5BR1 - X6X C6 H13 N O5 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PA1; Similar ligands found: 28
No: Ligand ECFP6 Tc MDL keys Tc
1 PA1 1 1
2 1GN 1 1
3 GCS 1 1
4 X6X 1 1
5 4R1 0.488372 0.729167
6 GLP 0.488372 0.729167
7 FUB 0.483871 0.684211
8 AHR 0.483871 0.684211
9 RIB 0.483871 0.684211
10 Z6J 0.483871 0.684211
11 32O 0.483871 0.684211
12 MAN 0.457143 0.777778
13 WOO 0.457143 0.777778
14 BGC 0.457143 0.777778
15 BMA 0.457143 0.777778
16 ALL 0.457143 0.777778
17 GLA 0.457143 0.777778
18 GAL 0.457143 0.777778
19 GIV 0.457143 0.777778
20 GXL 0.457143 0.777778
21 GLC 0.457143 0.777778
22 3LJ 0.454545 0.636364
23 2FG 0.421053 0.7
24 GAF 0.421053 0.7
25 G2F 0.421053 0.7
26 SHG 0.421053 0.7
27 2GS 0.4 0.7
28 GP1 0.4 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Y9T; Ligand: PA1; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 4y9t.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2R5C C6P 0.02061 0.4078 1.44509
2 2VPQ ANP 0.02756 0.40556 1.44509
3 1UU1 PMP HSA 0.01815 0.41371 1.7341
4 1PIG AGL GLC HMC AGL GLC BGC 0.02929 0.41715 2.31214
5 1G42 CP2 0.01499 0.4048 2.36486
6 4D42 W0I 0.02391 0.4344 2.48227
7 4D42 NAP 0.02391 0.4344 2.48227
8 1O72 PC 0.006035 0.40342 2.85714
9 3ALN ANP 0.02189 0.40697 3.0581
10 4HKP 16B 0.01334 0.41577 3.52564
11 2Q7D ANP 0.0213 0.41175 3.75723
12 1AFS TES 0.002476 0.41109 4.62428
13 4I94 ANP 0.0173 0.40649 6.33333
14 1G94 DAF GLC DAF GLC GLC 0.01721 0.41667 6.93642
15 9ABP GAL 0.0156 0.40652 8.82353
16 9ABP GLA 0.0156 0.40652 8.82353
17 5TVM PUT 0.009473 0.40558 10.7692
18 3O75 F1X 0.003582 0.43741 13.9706
19 1RPJ ALL 0.0009837 0.44467 23.6111
20 3MA0 XYP 0.0003392 0.47908 25.8786
21 2GBP BGC 0.004486 0.43512 30.0971
22 2IOY RIP 0.00008506 0.48996 39.576
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