Receptor
PDB id Resolution Class Description Source Keywords
6I7W 1.8 Å NON-ENZYME: TRANSPORT STRUCTURE OF THE PERIPLASMIC BINDING PROTEIN (PBP) ACCA IN C WITH 2-GLUCOSE-2-O-LACTIC ACID PHOSPHATE (G2LP) FROM AGROBAF ABRUM C58 AGROBACTERIUM FABRUM STR. C58 TRANSPORT PROTEIN
Ref.: SYNTHESIS OF A NON-NATURAL GLUCOSE-2-PHOSPHATE ESTE DUPE THE ACC SYSTEM OF AGROBACTERIUM FABRUM. ORG. BIOMOL. CHEM. V. 17 1090 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H6Z A:602;
 Valid;
 none;
 Kd = 2 uM
334.214 C9 H19 O11 P C[C@@...
NA A:603;
 Invalid;
 none;
 submit data
22.99 Na [Na+]
H6Q A:601;
 Valid;
 none;
 Kd = 2 uM
334.214 C9 H19 O11 P C[C@@...
View in 3D viewer
90% Homology Family
Leader
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
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 4ZEK - LAH C8 H17 O8 P CC(C)OP(=O....
2 4ZEI Kd = 1.33 uM LAO C5 H11 O8 P C1[C@@H]([....
3 4ZED - AGW C24 H35 O19 P c1ccc(cc1)....
4 4RA1 Kd = 0.43 uM BNX C6 H13 O9 P C([C@@H]1[....
5 6I7W Kd = 2 uM H6Z C9 H19 O11 P C[C@@H](C(....
6 4ZEB - ARA TT7 4GL n/a n/a
7 4ZEC - C84 C21 H34 N6 O16 P2 CC(C)[C@@H....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 4ZEK - LAH C8 H17 O8 P CC(C)OP(=O....
2 4ZEI Kd = 1.33 uM LAO C5 H11 O8 P C1[C@@H]([....
3 4ZED - AGW C24 H35 O19 P c1ccc(cc1)....
4 4RA1 Kd = 0.43 uM BNX C6 H13 O9 P C([C@@H]1[....
5 6I7W Kd = 2 uM H6Z C9 H19 O11 P C[C@@H](C(....
6 4ZEB - ARA TT7 4GL n/a n/a
7 4ZEC - C84 C21 H34 N6 O16 P2 CC(C)[C@@H....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 165 families.
1 4ZEK - LAH C8 H17 O8 P CC(C)OP(=O....
2 4ZEI Kd = 1.33 uM LAO C5 H11 O8 P C1[C@@H]([....
3 4ZED - AGW C24 H35 O19 P c1ccc(cc1)....
4 4RA1 Kd = 0.43 uM BNX C6 H13 O9 P C([C@@H]1[....
5 6I7W Kd = 2 uM H6Z C9 H19 O11 P C[C@@H](C(....
6 4ZEB - ARA TT7 4GL n/a n/a
7 4ZEC - C84 C21 H34 N6 O16 P2 CC(C)[C@@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: H6Z; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 H6Z 1 1
2 H6Q 1 1
3 BNX 0.568627 0.97561
4 ALX 0.568627 0.97561
5 2GS 0.433962 0.697674
Ligand no: 2; Ligand: H6Q; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 H6Z 1 1
2 H6Q 1 1
3 BNX 0.568627 0.97561
4 ALX 0.568627 0.97561
5 2GS 0.433962 0.697674
Similar Ligands (3D)
Ligand no: 1; Ligand: H6Z; Similar ligands found: 1
No: Ligand Similarity coefficient
1 VPU 0.8661
Ligand no: 2; Ligand: H6Q; Similar ligands found: 2
No: Ligand Similarity coefficient
1 VPU 0.8816
2 LAH 0.8606
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RA1; Ligand: BNX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4ra1.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4RA1; Ligand: BNX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4ra1.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4RA1; Ligand: ALX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4ra1.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4RA1; Ligand: ALX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4ra1.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4RA1; Ligand: BNX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4ra1.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4RA1; Ligand: ALX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4ra1.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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