Receptor
PDB id Resolution Class Description Source Keywords
6HLY 1.4 Å EC: 7.-.-.- STRUCTURE IN P212121 FORM OF THE PBP AGTB IN COMPLEX WITH AG ACID FROM A.TUMEFACIEN R10 AGROBACTERIUM TUMEFACIENS LBA4213 (ACHORGANISM_TAXID: 1435057 PERIPLASMIC BINDING PROTEIN ABC TRANSPORTER TRANSPORT PROT
Ref.: STRUCTURAL BASIS FOR TWO EFFICIENT MODES OF AGROPIN OPINE IMPORT INTO THE BACTERIAL PATHOGENAGROBACTERI TUMEFACIENS. BIOCHEM. J. V. 476 165 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:406;
A:405;
A:404;
A:403;
A:408;
A:409;
A:401;
A:407;
A:402;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
G9Z A:410;
Valid;
none;
submit data
291.255 C11 H17 N O8 C1=CC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6HLY 1.4 Å EC: 7.-.-.- STRUCTURE IN P212121 FORM OF THE PBP AGTB IN COMPLEX WITH AG ACID FROM A.TUMEFACIEN R10 AGROBACTERIUM TUMEFACIENS LBA4213 (ACHORGANISM_TAXID: 1435057 PERIPLASMIC BINDING PROTEIN ABC TRANSPORTER TRANSPORT PROT
Ref.: STRUCTURAL BASIS FOR TWO EFFICIENT MODES OF AGROPIN OPINE IMPORT INTO THE BACTERIAL PATHOGENAGROBACTERI TUMEFACIENS. BIOCHEM. J. V. 476 165 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 6HLY - G9Z C11 H17 N O8 C1=CC(=O)N....
2 6HLZ - G9Z C11 H17 N O8 C1=CC(=O)N....
3 6HM2 - G9Z C11 H17 N O8 C1=CC(=O)N....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 6HLY - G9Z C11 H17 N O8 C1=CC(=O)N....
2 6HLZ - G9Z C11 H17 N O8 C1=CC(=O)N....
3 6HM2 - G9Z C11 H17 N O8 C1=CC(=O)N....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 322 families.
1 6HLY - G9Z C11 H17 N O8 C1=CC(=O)N....
2 6HLZ - G9Z C11 H17 N O8 C1=CC(=O)N....
3 6HM2 - G9Z C11 H17 N O8 C1=CC(=O)N....
4 5L9G Kd = 19.8 nM MO0 C11 H22 N2 O8 C(CC(=O)N)....
5 5L9L Kd = 79.4 nM GOP C11 H22 N2 O8 C(CC(=O)N)....
6 5L9I Kd = 99 nM SNW C11 H20 N2 O8 C1[C@H]([C....
7 6TG3 Kd = 10815 nM N7T C11 H19 N O9 C(CC(=O)O)....
8 6TG2 Kd = 3.9 uM N72 C11 H19 N O9 C(CC(=O)O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: G9Z; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 G9Z 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: G9Z; Similar ligands found: 1
No: Ligand Similarity coefficient
1 GLY SIN PRO 0.8611
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6HLY; Ligand: G9Z; 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: 6hly.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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