Structure of PDB 6o1g Chain A Binding Site BS01

Receptor Information
>6o1g Chain A (length=588) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GCLTQLYENAFFRGGDVASMYTPNAQYCQMRCTFHPRCLLFSFLPASSIN
DMEKRFGCFLKDSVTGTLPKVHRTGAVSGHSLKQCGHQISACHRDIYKGV
DMRGVNFNVSKVSSVEECQKRCTNNIRCQFFSYATNNCLLKYSPGGTPTA
IKVLSNVESGFSLKPCALSEIGCHMNIFQHLAFSDVDVARVLTPDAFVCR
TICTYHPNCLFFTFYTNVWKIESQRNVCLLKTSESGTPSSSTPQENTISG
YSLLTCKRTLPEPCHSKIYPGVDFGGEELNVTFVKGVNVCQETCTKMIRC
QFFTYSLLPEDCKEEKCKCFLRLSMDGSPTRIAYGTQGSSGYSLRLCNTG
DVCTIVGGTNSSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCF
DGLPLQDVWRIYSGILNLSDITKDTPFSQIKEIIIHQNYKVSEGNHDIAL
IKLQAPLNYTEFQKPICLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQ
KVNIPLVTNEECQKRYQDYKITQRMVCAGGKDACKGDSGGPLVCKHNGMW
RLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSS
Ligand information
Ligand ID7SD
InChIInChI=1S/C23H25N7O/c1-16-10-22(24)28-17(2)21(16)12-25-23(31)20-11-27-30(15-20)14-19-6-4-18(5-7-19)13-29-9-3-8-26-29/h3-11,15H,12-14H2,1-2H3,(H2,24,28)(H,25,31)
InChIKeyOINOKQVNBGAIMA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(N)nc(C)c1CNC(=O)c2cnn(Cc3ccc(Cn4cccn4)cc3)c2
ACDLabs 12.01Cc1c(c(C)nc(c1)N)CNC(c4cnn(Cc3ccc(Cn2nccc2)cc3)c4)=O
OpenEye OEToolkits 2.0.6Cc1cc(nc(c1CNC(=O)c2cnn(c2)Cc3ccc(cc3)Cn4cccn4)C)N
FormulaC23 H25 N7 O
NameN-[(6-amino-2,4-dimethylpyridin-3-yl)methyl]-1-({4-[(1H-pyrazol-1-yl)methyl]phenyl}methyl)-1H-pyrazole-4-carboxamide
ChEMBLCHEMBL3907471
DrugBank
ZINC
PDB chain6o1g Chain A Residue 703 [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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PDB6o1g Structures of full-length plasma kallikrein bound to highly specific inhibitors describe a new mode of targeted inhibition.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H434 G480 Y555 M561 A573 K575 S597 W598 G599 G601 C602
Binding residue
(residue number reindexed from 1)		H398 G444 Y519 M525 A533 K535 S557 W558 G559 G561 C562
Annotation score1
Binding affinityMOAD: ic50=0.001uM
BindingDB: IC50=0.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) H434 D483 K575 G576 D577 S578
Catalytic site (residue number reindexed from 1) H398 D447 K535 G536 D537 S538
Enzyme Commision number 3.4.21.34: plasma kallikrein.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6o1g, PDBe:6o1g, PDBj:6o1g
PDBsum6o1g
PubMed30876891
UniProtP03952|KLKB1_HUMAN Plasma kallikrein (Gene Name=KLKB1)

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