Structure of PDB 5ce1 Chain A Binding Site BS01

Receptor Information
>5ce1 Chain A (length=361) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EPLYPVQVSSADARLMVFDKTEGTWRLLCSSRSNARVAGLSCEEMGFLRA
LTHSELDVRTAGANGTSGFFCVDEGRLPHTQRLLEVISVCDCPRGRFLAA
ICQDCGRRKLIVGGRDTSLGRWPWQVSLRYDGAHLCGGSLLSGDWVLTAA
HCFPERNRVLSRWRVFAGAVAQASGLQLGVQAVVYHGGYLPFRPNSENSN
DIALVHLSSPLPLTEYIQPVCLPAAGQALVDGKICTVTGWGNTQYYGQQA
GVLQEARVPIISNDVCNGADFYGNQIKPKMFCAGYPEGGIDACQGDSGGP
FVCEDSISRTPRWRLCGIVSWGTGCALAQKPGVYTKVSDFREWIFQAIKT
HSEASGMVTQL
Ligand information
Ligand ID50K
InChIInChI=1S/C20H22N4O/c21-19(22)13-7-8-15-14(11-13)12-17(23-15)16-5-4-6-18(24-16)20(25)9-2-1-3-10-20/h4-8,11-12,23,25H,1-3,9-10H2,(H3,21,22)
InChIKeyVXVYXKAPTSJLCT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C(/c1ccc2c(c1)cc([nH]2)c3cccc(n3)C4(CCCCC4)O)\N
CACTVS 3.385NC(=N)c1ccc2[nH]c(cc2c1)c3cccc(n3)C4(O)CCCCC4
ACDLabs 12.01N/C(c4ccc3nc(c2nc(C1(CCCCC1)O)ccc2)cc3c4)=N
OpenEye OEToolkits 1.9.2c1cc(nc(c1)C2(CCCCC2)O)c3cc4cc(ccc4[nH]3)C(=N)N
FormulaC20 H22 N4 O
Name2-[6-(1-hydroxycyclohexyl)pyridin-2-yl]-1H-indole-5-carboximidamide
ChEMBLCHEMBL3632759
DrugBank
ZINCZINC000473158220
PDB chain5ce1 Chain A Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ce1 Crystal Structure of Serine protease Hepsin in complex with Inhibitor
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H203 D347 A348 Q350 V375 W377 G380
Binding residue
(residue number reindexed from 1)		H151 D291 A292 Q294 V319 W321 G324
Annotation score1
Binding affinityBindingDB: Ki=100nM
Enzymatic activity
Catalytic site (original residue number in PDB) H203 D257 Q350 G351 D352 S353 G354
Catalytic site (residue number reindexed from 1) H151 D201 Q294 G295 D296 S297 G298
Enzyme Commision number 3.4.21.106: hepsin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0070008 serine-type exopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ce1, PDBe:5ce1, PDBj:5ce1
PDBsum5ce1
PubMed
UniProtP05981|HEPS_HUMAN Serine protease hepsin (Gene Name=HPN)

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