Structure of PDB 5tjx Chain A Binding Site BS01

Receptor Information
>5tjx Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGTESSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLP
LQDVWRIYSGILELSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQ
APLEYTEFQKPISLPSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTN
EECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGI
TSWGEGCARREQPGVYTKVAEYMDWILEKTQ
Ligand information
Ligand IDGBT
InChIInChI=1S/C29H33N7O3/c1-21-25-17-31-29(37)24-16-33-36(20-24)19-23-9-8-22(18-35-11-7-10-32-35)14-26(23)38-12-5-3-2-4-6-13-39-27(25)15-28(30)34-21/h2,4,7-11,14-16,20H,3,5-6,12-13,17-19H2,1H3,(H2,30,34)(H,31,37)/b4-2+
InChIKeyZVYLYYBRLJOHMS-DUXPYHPUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nc(N)cc2OCC/C=C/CCCOc3cc(Cn4cccn4)ccc3Cn5cc(cn5)C(=O)NCc12
CACTVS 3.385Cc1nc(N)cc2OCCC=CCCCOc3cc(Cn4cccn4)ccc3Cn5cc(cn5)C(=O)NCc12
OpenEye OEToolkits 2.0.6Cc1c2c(cc(n1)N)OCCC=CCCCOc3cc(ccc3Cn4cc(cn4)C(=O)NC2)Cn5cccn5
OpenEye OEToolkits 2.0.6Cc1c2c(cc(n1)N)OCC/C=C/CCCOc3cc(ccc3Cn4cc(cn4)C(=O)NC2)Cn5cccn5
ACDLabs 12.01Cc4nc(N)cc5OCCC=CCCCOc1c(ccc(c1)Cn2cccn2)Cn3ncc(c3)C(NCc45)=O
FormulaC29 H33 N7 O3
Name(8E)-3-amino-1-methyl-15-[(1H-pyrazol-1-yl)methyl]-7,10,11,12,24,25-hexahydro-6H,18H,23H-19,22-(metheno)pyrido[4,3-j][1,9,13,17,18]benzodioxatriazacyclohenicosin-23-one
ChEMBLCHEMBL3884851
DrugBank
ZINCZINC000584905565
PDB chain5tjx Chain A Residue 701 [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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PDB5tjx Structure-Guided Design of Novel, Potent, and Selective Macrocyclic Plasma Kallikrein Inhibitors.
Resolution1.408 Å
Binding residue
(original residue number in PDB)		H434 S478 E479 G480 Y555 M561 A573 C574 S578 S597 W598 G599 G601 C602
Binding residue
(residue number reindexed from 1)		H44 S88 E89 G90 Y160 M166 A178 C179 S183 S202 W203 G204 G206 C207
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.82,IC50=153nM
BindingDB: IC50=4.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) H434 D483 K575 G576 D577 S578 G579
Catalytic site (residue number reindexed from 1) H44 D93 K180 G181 D182 S183 G184
Enzyme Commision number 3.4.21.34: plasma kallikrein.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:5tjx, PDBe:5tjx, PDBj:5tjx
PDBsum5tjx
PubMed28197309
UniProtP03952|KLKB1_HUMAN Plasma kallikrein (Gene Name=KLKB1)

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