Structure of PDB 4w9l Chain F Binding Site BS01

Receptor Information
>4w9l Chain F (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 ID3JJ
InChIInChI=1S/C30H43N5O5S/c1-17-23(41-16-32-17)20-11-9-19(10-12-20)14-31-26(38)22-13-21(37)15-35(22)28(40)25(30(6,7)8)34-27(39)24(29(3,4)5)33-18(2)36/h9-12,16,21-22,24-25,37H,13-15H2,1-8H3,(H,31,38)(H,33,36)(H,34,39)/t21-,22+,24-,25-/m1/s1
InChIKeyBSMNRBWKVZRMBK-PEISPCAHSA-N
SMILES
SoftwareSMILES
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@H](C(C)(C)C)NC(=O)C)O
CACTVS 3.385CC(=O)N[CH](C(=O)N[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C)C(C)(C)C
CACTVS 3.385CC(=O)N[C@H](C(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C)C(C)(C)C)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(C(C)(C)C)NC(=O)C)O
ACDLabs 12.01O=C(NC(C(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc3ccc(c2scnc2C)cc3)C(C)(C)C)C(C)(C)C)C
FormulaC30 H43 N5 O5 S
NameN-acetyl-3-methyl-L-valyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-[4-(4-methyl-1,3-thiazol-5-yl)benzyl]-L-prolinamide
ChEMBLCHEMBL3344089
DrugBank
ZINCZINC000098208450
PDB chain4w9l Chain F 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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PDB4w9l 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)		N67 W88 F91 Y98 I109 H110 S111 Y112 H115 W117
Binding residue
(residue number reindexed from 1)		N6 W27 F30 Y37 I48 H49 S50 Y51 H54 W56
Annotation score1
Binding affinityMOAD: Kd=9.52uM
BindingDB: Kd=9520nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4w9l, PDBe:4w9l, PDBj:4w9l
PDBsum4w9l
PubMed25166285
UniProtP40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)

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