Structure of PDB 4bks Chain I Binding Site BS01

Receptor Information
>4bks Chain I (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 IDX6C
InChIInChI=1S/C17H19N3O4/c1-11(21)20-9-14(22)6-15(20)17(23)19-7-12-2-4-13(5-3-12)16-8-18-10-24-16/h2-5,8,10,14-15,22H,6-7,9H2,1H3,(H,19,23)/t14-,15+/m1/s1
InChIKeyKFYARNZFJDIZMC-CABCVRRESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3ocnc3
OpenEye OEToolkits 1.9.2CC(=O)N1CC(CC1C(=O)NCc2ccc(cc2)c3cnco3)O
OpenEye OEToolkits 1.9.2CC(=O)N1C[C@@H](C[C@H]1C(=O)NCc2ccc(cc2)c3cnco3)O
ACDLabs 12.01O=C(N1CC(O)CC1C(=O)NCc3ccc(c2ocnc2)cc3)C
CACTVS 3.385CC(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3ocnc3
FormulaC17 H19 N3 O4
Name(2S,4R)-1-ethanoyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
ChEMBLCHEMBL3108878
DrugBank
ZINCZINC000095920951
PDB chain4bks Chain I Residue 1206 [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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PDB4bks Is NMR Fragment Screening Fine-Tuned to Assess Druggability of Protein-Protein Interactions?
Resolution2.2 Å
Binding residue
(original residue number in PDB)		W88 Y98 P99 R107 I109 H110 S111 Y112 H115 W117
Binding residue
(residue number reindexed from 1)		W27 Y37 P38 R46 I48 H49 S50 Y51 H54 W56
Annotation score1
Binding affinityMOAD: Kd=150uM
BindingDB: Kd=150000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4bks, PDBe:4bks, PDBj:4bks
PDBsum4bks
PubMed24436777
UniProtP40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)

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