Structure of PDB 1c2g Chain A Binding Site BS04

Receptor Information
>1c2g 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 IDBAH
InChIInChI=1S/C17H16N8O2/c18-13(19)7-1-3-9-11(5-7)24-15(22-9)17(26,27)16-23-10-4-2-8(14(20)21)6-12(10)25-16/h1-6,26-27H,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)/p+2
InChIKeyZLAHDRAQCSQPOC-UHFFFAOYSA-P
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1C(=[NH2+])N)[nH]c(n2)C(c3[nH]c4cc(ccc4n3)C(=[NH2+])N)(O)O
CACTVS 3.341NC(=[NH2+])c1ccc2nc([nH]c2c1)C(O)(O)c3[nH]c4cc(ccc4n3)C(N)=[NH2+]
ACDLabs 10.04n1c4ccc(C(=[NH2+])\N)cc4nc1C(O)(O)c3nc2ccc(cc2n3)\C(=[NH2+])N
FormulaC17 H18 N8 O2
NameBIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHANE KETONE HYDRATE
ChEMBL
DrugBankDB04301
ZINC
PDB chain1c2g 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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PDB1c2g Design of potent selective zinc-mediated serine protease inhibitors.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F41 D189 S190 S195 V213 S214 G216 G219 C220
Binding residue
(residue number reindexed from 1)		F24 D171 S172 S177 V191 S192 G194 G196 C197
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
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Cellular Component
External links
PDB RCSB:1c2g, PDBe:1c2g, PDBj:1c2g
PDBsum1c2g
PubMed9468142
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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