Structure of PDB 4w9i Chain C Binding Site BS01

Receptor Information
>4w9i 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 ID3JS
InChIInChI=1S/C23H28N4O5S/c1-13-21(33-12-25-13)16-5-3-15(4-6-16)9-24-22(31)19-7-17(29)11-27(19)23(32)20-8-18(30)10-26(20)14(2)28/h3-6,12,17-20,29-30H,7-11H2,1-2H3,(H,24,31)/t17-,18-,19+,20+/m1/s1
InChIKeyCCBNFSALFGXMHG-ZRNYENFQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C4CC(CN4C(=O)C)O)O
CACTVS 3.385CC(=O)N1C[C@H](O)C[C@H]1C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)c4scnc4C
OpenEye OEToolkits 1.9.2Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H]4C[C@H](CN4C(=O)C)O)O
CACTVS 3.385CC(=O)N1C[CH](O)C[CH]1C(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C
ACDLabs 12.01O=C(N1CC(O)CC1C(=O)N2CC(O)CC2C(=O)NCc4ccc(c3scnc3C)cc4)C
FormulaC23 H28 N4 O5 S
Name(4R)-1-acetyl-4-hydroxy-L-prolyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
ChEMBLCHEMBL3344085
DrugBank
ZINCZINC000098208453
PDB chain4w9i 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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PDB4w9i 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.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		W88 Y98 P99 I109 H110 S111 Y112 H115 W117
Binding residue
(residue number reindexed from 1)		W27 Y37 P38 I48 H49 S50 Y51 H54 W56
Annotation score1
Binding affinityMOAD: Kd=1.1uM
PDBbind-CN: -logKd/Ki=5.96,Kd=1.10uM
BindingDB: Kd=1100nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4w9i, PDBe:4w9i, PDBj:4w9i
PDBsum4w9i
PubMed25166285
UniProtP40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)

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