Structure of PDB 7qi0 Chain B Binding Site BS01

Receptor Information
>7qi0 Chain B (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVF
LGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSEL
IQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHA
YPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGNIPCGSK
EKPGVYTNVCRYTNWIQKTIQA
Ligand information
Ligand IDC9I
InChIInChI=1S/C23H23N5O3/c1-2-18(17-9-5-7-14-6-3-4-8-16(14)17)27-22(29)20-13-28(23(30)31-20)15-10-11-19(21(24)25)26-12-15/h3-12,18,20H,2,13H2,1H3,(H3,24,25)(H,27,29)/t18-,20+/m0/s1
InChIKeyQAGBDIKHIHPMIP-AZUAARDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(c1cccc2c1cccc2)NC(=O)C3CN(C(=O)O3)c4ccc(nc4)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(/c1ccc(cn1)N2C[C@@H](OC2=O)C(=O)N[C@@H](CC)c3cccc4c3cccc4)\N
CACTVS 3.385CC[C@H](NC(=O)[C@H]1CN(C(=O)O1)c2ccc(nc2)C(N)=N)c3cccc4ccccc34
CACTVS 3.385CC[CH](NC(=O)[CH]1CN(C(=O)O1)c2ccc(nc2)C(N)=N)c3cccc4ccccc34
FormulaC23 H23 N5 O3
Name(5~{R})-3-(6-carbamimidoylpyridin-3-yl)-~{N}-[(1~{S})-1-naphthalen-1-ylpropyl]-2-oxidanylidene-1,3-oxazolidine-5-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7qi0 Chain B Residue 301 [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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PDB7qi0 Scalable synthesis and structural characterization of reversible KLK6 inhibitors.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		L41 H57 F151 D191 S192 Q194 S197 W217 G218 N219 I220
Binding residue
(residue number reindexed from 1)		L25 H41 F130 D170 S171 Q173 S176 W192 G193 N194 I195
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.-
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008233 peptidase activity
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0007417 central nervous system development
GO:0009611 response to wounding
GO:0010975 regulation of neuron projection development
GO:0016540 protein autoprocessing
GO:0030574 collagen catabolic process
GO:0042246 tissue regeneration
GO:0042445 hormone metabolic process
GO:0042552 myelination
GO:0042982 amyloid precursor protein metabolic process
GO:0045595 regulation of cell differentiation
GO:0045745 positive regulation of G protein-coupled receptor signaling pathway
Cellular Component
GO:0001533 cornified envelope
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005730 nucleolus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005783 endoplasmic reticulum
GO:0030141 secretory granule
GO:0031965 nuclear membrane
GO:0045171 intercellular bridge

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7qi0, PDBe:7qi0, PDBj:7qi0
PDBsum7qi0
PubMed36320846
UniProtQ92876|KLK6_HUMAN Kallikrein-6 (Gene Name=KLK6)

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