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Structure of PDB 6fmj Chain I Binding Site BS01

Receptor Information
>6fmj 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 IDDV5
InChIInChI=1S/C21H26N4O3S2/c1-12-19(30-11-23-12)16-6-4-15(5-7-16)9-22-20(28)18-8-17(27)10-25(18)21(29)13(2)24-14(3)26/h4-7,11,13,17-18,27H,8-10H2,1-3H3,(H,22,28)(H,24,26)/t13-,17+,18-/m0/s1
InChIKeyWHYNNQMYHZONCV-VHSSKADRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](NC(C)=O)C(=S)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=S)C(C)NC(=O)C)O
CACTVS 3.385C[C@H](NC(C)=O)C(=S)N1C[C@H](O)C[C@H]1C(=O)NCc2ccc(cc2)c3scnc3C
OpenEye OEToolkits 2.0.6Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=S)[C@H](C)NC(=O)C)O
FormulaC21 H26 N4 O3 S2
Name(2~{S},4~{R})-1-[(2~{S})-2-acetamidopropanethioyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
ChEMBLCHEMBL4228750
DrugBank
ZINC
PDB chain6fmj 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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PDB6fmj Thioamide substitution to probe the hydroxyproline recognition of VHL ligands.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		F76 W88 Y98 R107 I109 H110 S111 Y112 H115 W117
Binding residue
(residue number reindexed from 1)		F15 W27 Y37 R46 I48 H49 S50 Y51 H54 W56
Annotation score1
Binding affinityMOAD: Kd=0.76uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:6fmj, PDBe:6fmj, PDBj:6fmj
PDBsum6fmj
PubMed29650462
UniProtP40337|VHL_HUMAN von Hippel-Lindau disease tumor suppressor (Gene Name=VHL)

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