Structure of PDB 4awj Chain C Binding Site BS01

Receptor Information
>4awj Chain C (length=136) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHS
YRGHLWLFRDAGTHDGLLVNQTELFVPSLNVPIFANITLPVYTLKERCLQ
VVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLER
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 C Residue 1201 [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 S111 Y112 H115 W117
Binding residue
(residue number reindexed from 1)		W27 Y37 H49 S50 Y51 H54 W56
Annotation score1
Binding affinityMOAD: Kd~10000uM
PDBbind-CN: -logKd/Ki=2.00,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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