Receptor
PDB id Resolution Class Description Source Keywords
3IP5 1.35 Å NON-ENZYME: TRANSPORT STRUCTURE OF ATU2422-GABA RECEPTOR IN COMPLEX WITH ALANINE 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
ALA A:500;
Valid;
none;
Kd = 0.6 uM
89.093 C3 H7 N O2 C[C@@...
PEG A:357;
Invalid;
none;
submit data
106.12 C4 H10 O3 C(COC...
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: ALA; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA 1 1
2 DAL 1 1
3 VAL 0.611111 0.882353
4 ALO 0.578947 0.789474
5 THR 0.578947 0.789474
6 HGY 0.5625 0.666667
7 ABA 0.526316 0.75
8 DBB 0.526316 0.75
9 AKB 0.526316 0.75
10 LEU 0.5 0.681818
11 ILE 0.5 0.714286
12 NVA 0.434783 0.652174
13 VAH 0.434783 0.6
14 C2N 0.428571 0.636364
15 FLA 0.428571 0.636364
16 DCY 0.428571 0.608696
17 CYS 0.428571 0.608696
18 HL5 0.407407 0.6
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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