Receptor
PDB id Resolution Class Description Source Keywords
1Z17 1.96 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE ANALYSIS OF PERIPLASMIC LEU/ILE/VAL-BINDIN WITH BOUND LIGAND ISOLEUCINE ESCHERICHIA COLI PERIPLASMIC BINDING PROTEINS ALPHA-BETA FOLD ALIPHATIC AMIBINDING PROTEIN TRANSPORT PROTEIN
Ref.: LIGAND-FREE AND -BOUND STRUCTURES OF THE BINDING PR (LIVJ) OF THE ESCHERICHIA COLI ABC LEUCINE/ISOLEUCI TRANSPORT SYSTEM: TRAJECTORY AND DYNAMICS OF THE IN ROTATION AND LIGAND SPECIFICITY. BIOCHEMISTRY V. 44 6597 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ILE A:400;
Valid;
none;
Kd = 0.9 uM
131.173 C6 H13 N O2 CC[C@...
MRD A:410;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Z17 1.96 Å NON-ENZYME: BINDING CRYSTAL STRUCTURE ANALYSIS OF PERIPLASMIC LEU/ILE/VAL-BINDIN WITH BOUND LIGAND ISOLEUCINE ESCHERICHIA COLI PERIPLASMIC BINDING PROTEINS ALPHA-BETA FOLD ALIPHATIC AMIBINDING PROTEIN TRANSPORT PROTEIN
Ref.: LIGAND-FREE AND -BOUND STRUCTURES OF THE BINDING PR (LIVJ) OF THE ESCHERICHIA COLI ABC LEUCINE/ISOLEUCI TRANSPORT SYSTEM: TRAJECTORY AND DYNAMICS OF THE IN ROTATION AND LIGAND SPECIFICITY. BIOCHEMISTRY V. 44 6597 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 510 families.
1 1Z17 Kd = 0.9 uM ILE C6 H13 N O2 CC[C@H](C)....
2 1Z16 Kd = 2.3 uM LEU C6 H13 N O2 CC(C)C[C@@....
3 1Z18 Kd = 4 uM VAL C5 H11 N O2 CC(C)[C@@H....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 175 families.
1 1Z17 Kd = 0.9 uM ILE C6 H13 N O2 CC[C@H](C)....
2 1Z16 Kd = 2.3 uM LEU C6 H13 N O2 CC(C)C[C@@....
3 1Z18 Kd = 4 uM VAL C5 H11 N O2 CC(C)[C@@H....
4 1USK Kd = 0.4 uM LEU C6 H13 N O2 CC(C)C[C@@....
5 1USI Kd = 0.18 uM PHE C9 H11 N O2 c1ccc(cc1)....
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: ILE; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 ILE 1 1
2 VAL 0.565217 0.727273
3 MD0 0.551724 0.655172
4 THR 0.541667 0.6
5 ALO 0.541667 0.6
6 VAH 0.538462 0.703704
7 DAL 0.5 0.714286
8 ALA 0.5 0.714286
9 DBB 0.5 0.782609
10 ABA 0.5 0.782609
11 NVA 0.428571 0.833333
12 LEU 0.428571 0.791667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Z17; Ligand: ILE; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1z17.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4XAQ 40F 8.13953
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