Structure of PDB 1c2e Chain A Binding Site BS04

Receptor Information
>1c2e Chain A (length=223) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKS
AYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQK
NKPGVYTKVCNYVSWIKQTIASN
Ligand information
Ligand IDBAK
InChIInChI=1S/C17H14N8O/c18-14(19)7-1-3-9-11(5-7)24-16(22-9)13(26)17-23-10-4-2-8(15(20)21)6-12(10)25-17/h1-6H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2
InChIKeyVVVXDHROXQUONB-UHFFFAOYSA-P
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c2nc1ccc(cc1n2)\C(=[NH2+])N)c3nc4ccc(C(=[NH2+])\N)cc4n3
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(=O)c3[nH]c4cc(ccc4n3)C(=[NH2+])N
CACTVS 3.341NC(=[NH2+])c1ccc2nc([nH]c2c1)C(=O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]
FormulaC17 H16 N8 O
NameBIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE
ChEMBL
DrugBankDB03213
ZINC
PDB chain1c2e Chain A Residue 246 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1c2e Design of potent selective zinc-mediated serine protease inhibitors.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 V213 W215 G216
Binding residue
(residue number reindexed from 1)		D171 S172 C173 V191 W193 G194
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H40 D84 Q174 G175 D176 S177 G178
Enzyme Commision number 3.4.21.4: trypsin.
Gene Ontology
Molecular Function
GO:0004175 endopeptidase activity
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
GO:0097655 serpin family protein binding
Biological Process
GO:0006508 proteolysis
GO:0007586 digestion
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0097180 serine protease inhibitor complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1c2e, PDBe:1c2e, PDBj:1c2e
PDBsum1c2e
PubMed9468142
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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