Structure of PDB 6qfe Chain A Binding Site BS01

Receptor Information
>6qfe Chain A (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IINGSDCDMHTQPWQAALLLRPNQLYCGAVLVHPQWLLTAAHCRKKVFRV
RLGHYSLSPVYESGQQMFQGVKSIPHPGYSHPGHSNDLMLIKLNRRIRPT
KDVRPINVSSHCPSAGTKCLVSGWGTTKSPQVHFPKVLQCLNISVLSQKR
CEDAYPRQIDDTMFCAGDKAGRDSCQGDSGGPVVCNGSLQGLVSWGDYPC
ARPNRPGVYTNLCKFTKWIQETIQANS
Ligand information
Ligand IDJ08
InChIInChI=1S/C23H22N6O/c24-23(25)19-9-8-18(11-21(19)30-15-16-5-4-10-26-12-16)27-14-22-28-13-20(29-22)17-6-2-1-3-7-17/h1-13,27H,14-15H2,(H3,24,25)(H,28,29)
InChIKeyZDLCAMFQMDNCSU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)c2cnc([nH]2)CNc3ccc(c(c3)OCc4cccnc4)C(=N)N
OpenEye OEToolkits 2.0.6[H]/N=C(/c1ccc(cc1OCc2cccnc2)NCc3[nH]c(cn3)c4ccccc4)\N
CACTVS 3.385NC(=N)c1ccc(NCc2[nH]c(cn2)c3ccccc3)cc1OCc4cccnc4
FormulaC23 H22 N6 O
Name4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
ChEMBLCHEMBL4530083
DrugBank
ZINC
PDB chain6qfe Chain A Residue 305 [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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PDB6qfe Evaluation of a crystallographic surrogate for kallikrein 5 in the discovery of novel inhibitors for Netherton syndrome.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		H57 H96 D189 S190 C191 Q192 S195 V213 S214 W215 G216 D217 Y218 C220
Binding residue
(residue number reindexed from 1)		H42 H81 D173 S174 C175 Q176 S179 V193 S194 W195 G196 D197 Y198 C200
Annotation score1
Binding affinityMOAD: ic50=0.08uM
PDBbind-CN: -logKd/Ki=7.10,IC50=0.08uM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H42 D87 Q176 G177 D178 S179 G180
Enzyme Commision number 3.4.21.-
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:6qfe, PDBe:6qfe, PDBj:6qfe
PDBsum6qfe
PubMed31045568
UniProtQ9Y337|KLK5_HUMAN Kallikrein-5 (Gene Name=KLK5)

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