Structure of PDB 1p57 Chain B Binding Site BS01

Receptor Information
>1p57 Chain B (length=247) 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
RLCGIVSWGTGCALAQKPGVYTKVSDFREWIFQAIKTHSEASGMVTQ
Ligand information
Ligand IDCR4
InChIInChI=1S/C14H12N4O/c15-13(16)8-5-6-10-11(7-8)18-14(17-10)9-3-1-2-4-12(9)19/h1-7,19H,(H3,15,16)(H,17,18)
InChIKeyURJKRCBBKTXOHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04[O-]c3ccccc3c2nc1cc(ccc1n2)\C(=[NH2+])N
OpenEye OEToolkits 1.5.0c1ccc(c(c1)c2[nH]c3ccc(cc3n2)C(=[NH2+])N)[O-]
CACTVS 3.341NC(=[NH2+])c1ccc2[nH]c(nc2c1)c3ccccc3[O-]
FormulaC14 H12 N4 O
Name2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}BENZENOLATE;
CRA_1144
ChEMBLCHEMBL433501
DrugBankDB03643
ZINCZINC000006040624
PDB chain1p57 Chain B Residue 346 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1p57 The Structure of the Extracellular Region of Human Hepsin Reveals a Serine Protease Domain and a Novel Scavenger Receptor Cysteine-Rich (SRCR) Domain
Resolution1.75 Å
Binding residue
(original residue number in PDB)		H57 D189 A190 C191 Q192 S195 V213
Binding residue
(residue number reindexed from 1)		H41 D178 A179 C180 Q181 S184 V206
Annotation score1
Binding affinityMOAD: Ki=40uM
PDBbind-CN: -logKd/Ki=4.40,Ki=40uM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H41 D88 Q181 G182 D183 S184 G185
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:1p57, PDBe:1p57, PDBj:1p57
PDBsum1p57
PubMed12962630
UniProtP05981|HEPS_HUMAN Serine protease hepsin (Gene Name=HPN)

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