Structure of PDB 1o5f Chain H Binding Site BS01

Receptor Information
>1o5f Chain H (length=248) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGRDTSLGRWPWQVSLRYDGAHLCGGSLLSGDWVLTAAHCFPERNRVL
SRWRVFAGAVAQASPHGLQLGVQAVVYHGGYLPFNSNDIALVHLSSPLPL
TEYIQPVCLPAAGQALVDGKICTVTGWGNTQYYGQQAGVLQEARVPIISN
DVCNGADFYGNQIKPKMFCAGYPEGGIDACQGDSGGPFVCEDSISRTPRW
RLCGIVSWGTGCALAQKPGVYTKVSDFREWIFQAIKTHSEASGMVTQL
Ligand information
Ligand IDCR9
InChIInChI=1S/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1
InChIKeyCMCDWLMEDRBWIR-GTNSWQLSSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]c4c(OC1CCCCC1C)cccc4c3nc2cc(c(F)cc2n3)\C(=[NH2+])N
OpenEye OEToolkits 1.5.0CC1CCCCC1Oc2cccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)F
CACTVS 3.341C[CH]1CCCC[CH]1Oc2cccc(c2[O-])c3[nH]c4cc(F)c(cc4n3)C(N)=[NH2+]
OpenEye OEToolkits 1.5.0C[C@H]1CCCC[C@@H]1Oc2cccc(c2[O-])c3[nH]c4cc(c(cc4n3)C(=[NH2+])N)F
CACTVS 3.341C[C@H]1CCCC[C@@H]1Oc2cccc(c2[O-])c3[nH]c4cc(F)c(cc4n3)C(N)=[NH2+]
FormulaC21 H23 F N4 O2
Name2-{5-[AMINO(IMINIO)METHYL]-6-FLUORO-1H-BENZIMIDAZOL-2-YL}-6-[(2-METHYLCYCLOHEXYL)OXY]BENZENOLATE;
CRA_11092
ChEMBLCHEMBL62807
DrugBankDB03555
ZINCZINC000005890661
PDB chain1o5f Chain H Residue 256 [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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PDB1o5f Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA).
Resolution1.78 Å
Binding residue
(original residue number in PDB)		L41 H57 P60 D189 A190 C191 S195 V213
Binding residue
(residue number reindexed from 1)		L25 H41 P44 D178 A179 C180 S184 V206
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.07,Ki=0.85uM
BindingDB: Ki=850nM
Enzymatic activity
Enzyme Commision number 3.4.21.106: hepsin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:1o5f, PDBe:1o5f, PDBj:1o5f
PDBsum1o5f
PubMed15522303
UniProtP05981|HEPS_HUMAN Serine protease hepsin (Gene Name=HPN)

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