Structure of PDB 1az8 Chain A Binding Site BS01

Receptor Information
>1az8 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 IDIN4
InChIInChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1
InChIKeyPVALLOSAENRPQO-INIZCTEOSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)C[C@H](CCc1ccc(cc1)C(N)=N)c2cccc(c2)C(N)=N
CACTVS 3.341COC(=O)C[CH](CCc1ccc(cc1)C(N)=N)c2cccc(c2)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\c1cccc(c1)[C@@H](CCc2ccc(cc2)C(=N)N)CC(=O)OC)/N
ACDLabs 10.04O=C(OC)CC(c1cc(ccc1)C(=[N@H])N)CCc2ccc(C(=[N@H])N)cc2
OpenEye OEToolkits 1.5.0[H]N=C(c1cccc(c1)C(CCc2ccc(cc2)C(=N)N)CC(=O)OC)N
FormulaC20 H24 N4 O2
Name+/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE
ChEMBL
DrugBankDB07985
ZINCZINC000002043393
PDB chain1az8 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1az8 The Refined Crystal Structure of Bovine Beta-Trypsin at 1.8 A Resolution. I. Crystallization, Data Collection and Application of Patterson Search Technique
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N143 S146 S147 G148 D189 S190 C191 Q192 W215 G216 G219 C220
Binding residue
(residue number reindexed from 1)		N123 S126 S127 G128 D171 S172 C173 Q174 W193 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:1az8, PDBe:1az8, PDBj:1az8
PDBsum1az8
PubMed
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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