Structure of PDB 6bfp Chain A Binding Site BS02

Receptor Information
>6bfp Chain A (length=221) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRL
GEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRV
ASISLPTSCASAGTQCLISGWGNTKSTSYPDVLKCLKAPILSDSSCKSAY
PGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNK
PGVYTKVCNYVSWIKQTIASN
Ligand information
Ligand IDDJY
InChIInChI=1S/C28H27N5O5/c1-3-16-12-21(26(34)32-18-8-6-17(7-9-18)25(29)30)20(13-23(16)38-2)19-10-11-22(33-24(19)28(36)37)27(35)31-14-15-4-5-15/h3,6-13,15H,1,4-5,14H2,2H3,(H3,29,30)(H,31,35)(H,32,34)(H,36,37)
InChIKeyTUWMKPVJGGWGNL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(=N)N)c3ccc(nc3C(=O)O)C(=O)NCC4CC4
OpenEye OEToolkits 2.0.6[H]/N=C(\c1ccc(cc1)NC(=O)c2cc(c(cc2c3ccc(nc3C(=O)O)C(=O)NCC4CC4)OC)C=C)/N
CACTVS 3.385COc1cc(c(cc1C=C)C(=O)Nc2ccc(cc2)C(N)=N)c3ccc(nc3C(O)=O)C(=O)NCC4CC4
ACDLabs 12.01COc1cc(c(cc1[C@H]=C)C(=O)Nc2ccc(\C(=N)N)cc2)c4ccc(C(=O)NCC3CC3)nc4C(O)=O
FormulaC28 H27 N5 O5
Name3-{2-[(4-carbamimidoylphenyl)carbamoyl]-4-ethenyl-5-methoxyphenyl}-6-[(cyclopropylmethyl)carbamoyl]pyridine-2-carboxylic acid
ChEMBLCHEMBL4297502
DrugBankDB12120
ZINC
PDB chain6bfp Chain A Residue 302 [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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PDB6bfp Structures of full-length plasma kallikrein bound to highly specific inhibitors describe a new mode of targeted inhibition.
Resolution1.292 Å
Binding residue
(original residue number in PDB)		H63 L104 Y154 D194 S195 Q197 S200 V214 S215 W216 G217 G219
Binding residue
(residue number reindexed from 1)		H40 L81 Y129 D169 S170 Q172 S175 V189 S190 W191 G192 G194
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,IC50=0.02uM
Enzymatic activity
Catalytic site (original residue number in PDB) H63 D107 Q197 G198 D199 S200 G201
Catalytic site (residue number reindexed from 1) H40 D84 Q172 G173 D174 S175 G176
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:6bfp, PDBe:6bfp, PDBj:6bfp
PDBsum6bfp
PubMed30876891
UniProtP00760|TRY1_BOVIN Serine protease 1 (Gene Name=PRSS1)

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