Structure of PDB 6eax Chain A Binding Site BS03

Receptor Information
>6eax 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 IDJ3D
InChIInChI=1S/C4H7NO4S/c6-3(7)2(1-10)5-4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
InChIKeyZJMMJMHTXLTBFW-REOHCLBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)N[CH](CS)C(O)=O
ACDLabs 12.01C(S)C(C(O)=O)NC(=O)O
CACTVS 3.385OC(=O)N[C@@H](CS)C(O)=O
OpenEye OEToolkits 2.0.6C(C(C(=O)O)NC(=O)O)S
OpenEye OEToolkits 2.0.6C([C@@H](C(=O)O)NC(=O)O)S
FormulaC4 H7 N O4 S
NameN-carboxy-L-cysteine
ChEMBL
DrugBank
ZINC
PDB chain6eax Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6eax Crystallographic structure of the cyclic hexapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21
Resolution1.189 Å
Binding residue
(original residue number in PDB)		N115 S116 R117
Binding residue
(residue number reindexed from 1)		N97 S98 R99
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:6eax, PDBe:6eax, PDBj:6eax
PDBsum6eax
PubMed
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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