Structure of PDB 1s85 Chain A Binding Site BS02

Receptor Information
>1s85 Chain A (length=223) Species: 9823 (Sus scrofa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCAANSIPYQVSLNSGSHFCGGSLINSQWVVSAAHCYKSRIQVRL
GEHNIDVLEGNEQFINAAKIITHPNFNGNTLDNDIMLIKLSSPATLNSRV
ATVSLPRSCAAAGTECLISGWGNTKSSGSSYPSLLQCLKAPVLSDSSCKS
SYPGQITGNMICVGFLEGGKDSCQGDSGGPVVCNGQLQGIVSWGYGCAQK
NKPGVYTKVCNYVNWIQQTIAAN
Ligand information
Ligand IDSBZ
InChIInChI=1S/C10H13BN2O3/c12-10(13)9-3-1-8(2-4-9)7-16-11-14-5-6-15-11/h1-4H,5-7H2,(H3,12,13)/p+1
InChIKeyXCLFQXCQQHVLJQ-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04O(B1OCCO1)Cc2ccc(C(=[NH2+])\N)cc2
CACTVS 3.341NC(=[NH2+])c1ccc(COB2OCCO2)cc1
OpenEye OEToolkits 1.5.0B1(OCCO1)OCc2ccc(cc2)C(=[NH2+])N
FormulaC10 H14 B N2 O3
Name[4-(1,3,2-DIOXABOROLAN-2-YLOXY)METHYL]BENZAMIDINE
ChEMBL
DrugBankDB04109
ZINC
PDB chain1s85 Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1s85 X-ray and NMR characterization of covalent complexes of trypsin, borate, and alcohols.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H57 D189 S190 C191 Q192 G193 S195 V213 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H40 D171 S172 C173 Q174 G175 S177 V191 W193 G194 G196
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:0004252 serine-type endopeptidase activity
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0007586 digestion
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1s85, PDBe:1s85, PDBj:1s85
PDBsum1s85
PubMed15005618
UniProtP00761|TRYP_PIG Trypsin

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