Receptor
PDB id Resolution Class Description Source Keywords
3IP7 1.7 Å NON-ENZYME: TRANSPORT STRUCTURE OF ATU2422-GABA RECEPTOR IN COMPLEX WITH VALINE AGROBACTERIUM TUMEFACIENS VENUS FLYTRAP DOMAIN TRANSPORT PROTEIN
Ref.: A CONSERVED MECHANISM OF GABA BINDING AND ANTAGONIS REVEALED BY STRUCTURE-FUNCTION ANALYSIS OF THE PERI BINDING PROTEIN ATU2422 IN AGROBACTERIUM TUMEFACIEN J.BIOL.CHEM. V. 285 30294 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:357;
A:358;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
VAL A:500;
Valid;
none;
submit data
117.146 C5 H11 N O2 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3IP6 1.4 Å NON-ENZYME: TRANSPORT STRUCTURE OF ATU2422-GABA RECEPTOR IN COMPLEX WITH PROLINE AGROBACTERIUM TUMEFACIENS VENUS FLYTRAP DOMAIN TRANSPORT PROTEIN
Ref.: A CONSERVED MECHANISM OF GABA BINDING AND ANTAGONIS REVEALED BY STRUCTURE-FUNCTION ANALYSIS OF THE PERI BINDING PROTEIN ATU2422 IN AGROBACTERIUM TUMEFACIEN J.BIOL.CHEM. V. 285 30294 2010
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3IP9 Kd = 2.4 uM ABU C4 H9 N O2 C(CC(=O)O)....
2 3IP7 - VAL C5 H11 N O2 CC(C)[C@@H....
3 3IPA - ALA C3 H7 N O2 C[C@@H](C(....
4 3IPC - LEU C6 H13 N O2 CC(C)C[C@@....
5 3IP5 Kd = 0.6 uM ALA C3 H7 N O2 C[C@@H](C(....
6 3IP6 Kd = 0.25 uM PRO C5 H9 N O2 C1C[C@H](N....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 3IP9 Kd = 2.4 uM ABU C4 H9 N O2 C(CC(=O)O)....
2 3IP7 - VAL C5 H11 N O2 CC(C)[C@@H....
3 3IPA - ALA C3 H7 N O2 C[C@@H](C(....
4 3IPC - LEU C6 H13 N O2 CC(C)C[C@@....
5 3IP5 Kd = 0.6 uM ALA C3 H7 N O2 C[C@@H](C(....
6 3IP6 Kd = 0.25 uM PRO C5 H9 N O2 C1C[C@H](N....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 3IP9 Kd = 2.4 uM ABU C4 H9 N O2 C(CC(=O)O)....
2 3IP7 - VAL C5 H11 N O2 CC(C)[C@@H....
3 3IPA - ALA C3 H7 N O2 C[C@@H](C(....
4 3IPC - LEU C6 H13 N O2 CC(C)C[C@@....
5 3IP5 Kd = 0.6 uM ALA C3 H7 N O2 C[C@@H](C(....
6 3IP6 Kd = 0.25 uM PRO C5 H9 N O2 C1C[C@H](N....
7 1Z17 Kd = 0.9 uM ILE C6 H13 N O2 CC[C@H](C)....
8 1Z16 Kd = 2.3 uM LEU C6 H13 N O2 CC(C)C[C@@....
9 1Z18 Kd = 4 uM VAL C5 H11 N O2 CC(C)[C@@H....
10 1USK Kd = 0.4 uM LEU C6 H13 N O2 CC(C)C[C@@....
11 1USI Kd = 0.18 uM PHE C9 H11 N O2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VAL; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 VAL 1 1
2 THR 0.65 0.714286
3 ALO 0.65 0.714286
4 ALA 0.611111 0.882353
5 DAL 0.611111 0.882353
6 ILE 0.565217 0.727273
7 HGY 0.473684 0.608696
8 AKB 0.454545 0.681818
9 DBB 0.454545 0.681818
10 ABA 0.454545 0.681818
11 LEU 0.44 0.772727
12 CDV 0.407407 0.607143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3IP6; Ligand: PRO; 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: 3ip6.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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