Structure of PDB 2zdk Chain A Binding Site BS02

Receptor Information
>2zdk 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 ID50U
InChIInChI=1S/C22H32N4O2/c23-21(24)18-11-8-17(9-12-18)15-25-22(28)19-7-4-14-26(19)20(27)13-10-16-5-2-1-3-6-16/h8-9,11-12,16,19H,1-7,10,13-15H2,(H3,23,24)(H,25,28)/t19-/m0/s1
InChIKeyDOTBZTLJSXFKCP-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CCC3CCCCC3)cc1
OpenEye OEToolkits 1.7.5[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3)\N
CACTVS 3.385NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CCC3CCCCC3)cc1
OpenEye OEToolkits 1.7.5c1cc(ccc1CNC(=O)C2CCCN2C(=O)CCC3CCCCC3)C(=N)N
ACDLabs 12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CCC2CCCCC2)CCC3
FormulaC22 H32 N4 O2
Name(S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide
ChEMBLCHEMBL1198138
DrugBankDB07131
ZINCZINC000039018741
PDB chain2zdk Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2zdk Congeneric but still distinct: how closely related trypsin ligands exhibit different thermodynamic and structural properties
Resolution1.67 Å
Binding residue
(original residue number in PDB)		H57 N97 T98 D189 S190 C191 Q192 V213 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H40 N79 T80 D171 S172 C173 Q174 V191 S192 W193 G194 G196
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.37,Kd=428nM
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:2zdk, PDBe:2zdk, PDBj:2zdk
PDBsum2zdk
PubMed21111747
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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