Structure of PDB 6qfh Chain B Binding Site BS01
Receptor Information
>6qfh Chain B (length=222) Species:
9606
(Homo sapiens) [
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LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVF
LGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSEL
IQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHA
YPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGDYPCGSK
ERPGVYTNVCRYTNWIQKTIQA
Ligand information
Ligand ID
J08
InChI
InChI=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)
InChIKey
ZDLCAMFQMDNCSU-UHFFFAOYSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 2.0.6
c1ccc(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 3.385
NC(=N)c1ccc(NCc2[nH]c(cn2)c3ccccc3)cc1OCc4cccnc4
Formula
C23 H22 N6 O
Name
4-[(5-phenyl-1~{H}-imidazol-2-yl)methylamino]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
ChEMBL
CHEMBL4530083
DrugBank
ZINC
PDB chain
6qfh Chain B Residue 303 [
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Receptor-Ligand Complex Structure
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PDB
6qfh
Evaluation of a crystallographic surrogate for kallikrein 5 in the discovery of novel inhibitors for Netherton syndrome.
Resolution
1.65 Å
Binding residue
(original residue number in PDB)
H57 H99 D189 S190 C191 S195 V213 S214 W215 G216 D217 C220
Binding residue
(residue number reindexed from 1)
H41 H82 D170 S171 C172 S176 V190 S191 W192 G193 D194 C197
Annotation score
1
Binding affinity
MOAD
: ic50=1.38uM
Enzymatic activity
Catalytic site (original residue number in PDB)
H57 D102 Q192 G193 D194 S195
Catalytic site (residue number reindexed from 1)
H41 D85 Q173 G174 D175 S176
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:6qfh
,
PDBe:6qfh
,
PDBj:6qfh
PDBsum
6qfh
PubMed
31045568
UniProt
Q92876
|KLK6_HUMAN Kallikrein-6 (Gene Name=KLK6)
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