Structure of PDB 1o5e Chain H Binding Site BS01

Receptor Information
>1o5e 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 ID132
InChIInChI=1S/C21H16ClN3O/c22-17-11-18-13(9-16(17)21(23)24)10-19(25-18)15-8-4-7-14(20(15)26)12-5-2-1-3-6-12/h1-11,25-26H,(H3,23,24)/p+1
InChIKeyFEKRWNWZMOSVBX-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04Clc1c(cc2c(c1)nc(c2)c4cccc(c3ccccc3)c4O)\C(=[NH2+])N
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2O)c3cc4cc(c(cc4[nH]3)Cl)C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1cc2cc([nH]c2cc1Cl)c3cccc(c3O)c4ccccc4
FormulaC21 H17 Cl N3 O
Name6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5-CARBOXAMIDINE
ChEMBL
DrugBankDB03865
ZINC
PDB chain1o5e 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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PDB1o5e Dissecting and designing inhibitor selectivity determinants at the S1 site using an artificial Ala190 protease (Ala190 uPA).
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H57 D189 A190 C191 Q192 S195 V213 S214 W215 G219 C220
Binding residue
(residue number reindexed from 1)		H41 D178 A179 C180 Q181 S184 V206 S207 W208 G211 C212
Annotation score1
Binding affinityMOAD: Ki=1.8uM
PDBbind-CN: -logKd/Ki=5.74,Ki=1.8uM
BindingDB: Ki=1800nM
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:1o5e, PDBe:1o5e, PDBj:1o5e
PDBsum1o5e
PubMed15522303
UniProtP05981|HEPS_HUMAN Serine protease hepsin (Gene Name=HPN)

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