Structure of PDB 4w9h Chain I Binding Site BS01

Receptor Information
>4w9h Chain I (length=143) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHS
YRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKER
CLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQE
Ligand information
Ligand ID3JF
InChIInChI=1S/C24H32N4O4S/c1-14-20(33-13-26-14)17-8-6-16(7-9-17)11-25-22(31)19-10-18(30)12-28(19)23(32)21(24(3,4)5)27-15(2)29/h6-9,13,18-19,21,30H,10-12H2,1-5H3,(H,25,31)(H,27,29)/t18-,19+,21-/m1/s1
InChIKeyGFVIEZBZIUKYOG-SVFBPWRDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C
ACDLabs 12.01O=C(NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)C
CACTVS 3.385CC(=O)N[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C
OpenEye OEToolkits 1.9.2Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)C)O
OpenEye OEToolkits 1.9.2Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)C)O
FormulaC24 H32 N4 O4 S
NameN-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
ChEMBLCHEMBL3344081
DrugBank
ZINCZINC000098208447
PDB chain4w9h Chain I 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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PDB4w9h 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.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F76 P86 W88 Y98 P99 R107 I109 H110 S111 Y112 H115 W117
Binding residue
(residue number reindexed from 1)		F15 P25 W27 Y37 P38 R46 I48 H49 S50 Y51 H54 W56
Annotation score1
Binding affinityMOAD: Kd=0.185uM
BindingDB: Kd=185nM,IC50=696nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4w9h, PDBe:4w9h, PDBj:4w9h
PDBsum4w9h
PubMed25166285
UniProtP40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)

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