Structure of PDB 4awj Chain I Binding Site BS01

Receptor Information
>4awj Chain I (length=144) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHS
YRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKER
CLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQER
Ligand information
Ligand IDV6F
InChIInChI=1S/C8H14N2O3/c1-5(11)10-4-6(12)3-7(10)8(13)9-2/h6-7,12H,3-4H2,1-2H3,(H,9,13)/t6-,7+/m1/s1
InChIKeyXAZYBLFYZNUKHD-RQJHMYQMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(=O)N1CC(CC1C(=O)NC)O
OpenEye OEToolkits 1.9.2CC(=O)N1C[C@@H](C[C@H]1C(=O)NC)O
CACTVS 3.385CNC(=O)[CH]1C[CH](O)CN1C(C)=O
CACTVS 3.385CNC(=O)[C@@H]1C[C@@H](O)CN1C(C)=O
ACDLabs 12.01O=C(N1C(C(=O)NC)CC(O)C1)C
FormulaC8 H14 N2 O3
Name(4R)-1-acetyl-4-hydroxy-N-methyl-L-prolinamide
ChEMBLCHEMBL3108877
DrugBank
ZINC
PDB chain4awj Chain I Residue 1206 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4awj Dissecting Fragment-Based Lead Discovery at the Von Hippel-Lindau Protein:Hypoxia Inducible Factor 1Alpha Protein-Protein Interface.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		W88 Y98 H110 Y112 H115 W117
Binding residue
(residue number reindexed from 1)		W27 Y37 H49 Y51 H54 W56
Annotation score1
Binding affinityMOAD: Kd~10000uM
BindingDB: Kd=4900000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4awj, PDBe:4awj, PDBj:4awj
PDBsum4awj
PubMed23102223
UniProtP40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)

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