Receptor
PDB id Resolution Class Description Source Keywords
4RA1 1.75 Å NON-ENZYME: TRANSPORT PBP ACCA FROM A. TUMEFACIENS C58 IN COMPLEX WITH D-GLUCOSE-2 AGROBACTERIUM TUMEFACIENS PERIPLASMIC BINDING PROTEIN C CLUSTER TRANSPORT PROTEIN
Ref.: A PYRANOSE-2-PHOSPHATE MOTIF IS RESPONSIBLE FOR BOT ANTIBIOTIC IMPORT AND QUORUM-SENSING REGULATION IN AGROBACTERIUM TUMEFACIENS. PLOS PATHOG. V. 11 05071 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:606;
A:605;
A:607;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
BNX A:602;
Valid;
none;
Kd = 1.64 uM
260.136 C6 H13 O9 P C([C@...
PEG A:604;
A:603;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
ALX A:601;
Valid;
none;
Kd = 1.64 uM
260.136 C6 H13 O9 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZEI 2.3 Å NON-ENZYME: TRANSPORT PBP ACCA FROM A. TUMEFACIENS C58 IN COMPLEX WITH L-ARABINOSE PHOSPHATE AGROBACTERIUM TUMEFACIENS PBP CLASS C TRANSPORT PROTEIN
Ref.: A PYRANOSE-2-PHOSPHATE MOTIF IS RESPONSIBLE FOR BOT ANTIBIOTIC IMPORT AND QUORUM-SENSING REGULATION IN AGROBACTERIUM TUMEFACIENS. PLOS PATHOG. V. 11 05071 2015
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 4ZEK - LAH C8 H17 O8 P CC(C)OP(=O....
2 4ZEI Kd = 1.64 uM LAO C5 H11 O8 P C1[C@@H]([....
3 4ZED - AGW C24 H35 O19 P c1ccc(cc1)....
4 4RA1 Kd = 1.64 uM BNX C6 H13 O9 P C([C@@H]1[....
5 4ZEB - AGR C17 H31 O18 P C1[C@@H]([....
6 4ZEC - C84 C21 H34 N6 O16 P2 CC(C)[C@@H....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4ZEK - LAH C8 H17 O8 P CC(C)OP(=O....
2 4ZEI Kd = 1.64 uM LAO C5 H11 O8 P C1[C@@H]([....
3 4ZED - AGW C24 H35 O19 P c1ccc(cc1)....
4 4RA1 Kd = 1.64 uM BNX C6 H13 O9 P C([C@@H]1[....
5 4ZEB - AGR C17 H31 O18 P C1[C@@H]([....
6 4ZEC - C84 C21 H34 N6 O16 P2 CC(C)[C@@H....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 141 families.
1 4ZEK - LAH C8 H17 O8 P CC(C)OP(=O....
2 4ZEI Kd = 1.64 uM LAO C5 H11 O8 P C1[C@@H]([....
3 4ZED - AGW C24 H35 O19 P c1ccc(cc1)....
4 4RA1 Kd = 1.64 uM BNX C6 H13 O9 P C([C@@H]1[....
5 4ZEB - AGR C17 H31 O18 P C1[C@@H]([....
6 4ZEC - C84 C21 H34 N6 O16 P2 CC(C)[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BNX; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 ALX 1 1
2 BNX 1 1
3 2GS 0.512195 0.674419
4 R1P 0.465116 0.904762
5 G1P 0.434783 1
6 XGP 0.434783 1
7 M1P 0.434783 1
8 GL1 0.434783 1
9 2M4 0.411765 0.697674
10 MAN MAN 0.411765 0.697674
11 BGC BGC 0.411765 0.697674
12 GFP 0.408163 0.909091
13 GP1 0.408163 0.833333
14 RIB 0.405405 0.619048
15 Z6J 0.405405 0.619048
16 2IP 0.405405 0.707317
17 AHR 0.405405 0.619048
18 32O 0.405405 0.619048
19 FUB 0.405405 0.619048
20 FUC GAL 0.4 0.697674
21 MQG 0.4 0.730769
22 HSX 0.4 0.880952
23 ABF 0.4 0.880952
24 RP5 0.4 0.880952
Ligand no: 2; Ligand: ALX; Similar ligands found: 24
No: Ligand ECFP6 Tc MDL keys Tc
1 ALX 1 1
2 BNX 1 1
3 2GS 0.512195 0.674419
4 R1P 0.465116 0.904762
5 G1P 0.434783 1
6 XGP 0.434783 1
7 M1P 0.434783 1
8 GL1 0.434783 1
9 2M4 0.411765 0.697674
10 MAN MAN 0.411765 0.697674
11 BGC BGC 0.411765 0.697674
12 GFP 0.408163 0.909091
13 GP1 0.408163 0.833333
14 RIB 0.405405 0.619048
15 Z6J 0.405405 0.619048
16 2IP 0.405405 0.707317
17 AHR 0.405405 0.619048
18 32O 0.405405 0.619048
19 FUB 0.405405 0.619048
20 FUC GAL 0.4 0.697674
21 MQG 0.4 0.730769
22 HSX 0.4 0.880952
23 ABF 0.4 0.880952
24 RP5 0.4 0.880952
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZEI; Ligand: LAO; Similar sites found: 6
This union binding pocket(no: 1) in the query (biounit: 4zei.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O9W NAG 0.02666 0.41436 1.69492
2 5MRH Q9Z 0.006495 0.4399 3.00601
3 2GL0 ADN 0.01819 0.42107 4.19162
4 4ONT SIA GAL BGC 0.04238 0.40759 5.04732
5 4RHS SIA SIA GAL 0.009302 0.45211 12.2951
6 4JX1 CAM 0.04603 0.4018 21.2389
Feedback