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Structure of PDB 4w9c Chain C Binding Site BS01

Receptor Information
>4w9c Chain C (length=141) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHS
YRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKER
CLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLT
Ligand information
Ligand ID3JG
InChIInChI=1S/C21H27N3O4/c1-21(2,3)9-19(26)24-12-16(25)8-17(24)20(27)23-10-14-4-6-15(7-5-14)18-11-22-13-28-18/h4-7,11,13,16-17,25H,8-10,12H2,1-3H3,(H,23,27)/t16-,17+/m1/s1
InChIKeyAWAYHHGNFTVEIB-SJORKVTESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2)c3cnco3)O
OpenEye OEToolkits 1.9.2CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1C(=O)NCc2ccc(cc2)c3cnco3)O
CACTVS 3.385CC(C)(C)CC(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3ocnc3
CACTVS 3.385CC(C)(C)CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3ocnc3
ACDLabs 12.01O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2)cc3)CC(C)(C)C
FormulaC21 H27 N3 O4
Name(4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[4-(1,3-oxazol-5-yl)benzyl]-L-prolinamide
ChEMBLCHEMBL3343404
DrugBank
ZINCZINC000098208448
PDB chain4w9c Chain C Residue 301 [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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PDB4w9c Structure-Guided Design and Optimization of Small Molecules Targeting the Protein-Protein Interaction between the von Hippel-Lindau (VHL) E3 Ubiquitin Ligase and the Hypoxia Inducible Factor (HIF) Alpha Subunit with in Vitro Nanomolar Affinities.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W88 Y98 I109 H110 S111 Y112 H115 W117
Binding residue
(residue number reindexed from 1)		W27 Y37 I48 H49 S50 Y51 H54 W56
Annotation score1
Binding affinityMOAD: Kd=22.2uM
PDBbind-CN: -logKd/Ki=4.65,Kd=22.2uM
BindingDB: Kd=22200nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4w9c, PDBe:4w9c, PDBj:4w9c
PDBsum4w9c
PubMed25166285
UniProtP40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)

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