Structure of PDB 6skb Chain A Binding Site BS01

Receptor Information
>6skb Chain A (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVHGGPCDKTSHPYQAALYTSGHLLCGGVLIHPLWVLTAAHCKKPNLQVF
LGKHNLGQQESSQEQSSVVRAVIHPDYDAASHDQDIMLLRLARPAKLSEL
IQPLPLERDCSAQTTSCHILGWGKTADGDFPDTIQCAYIHLVSREECEHA
YPGQITQNMLCAGDEKYGKDSCQGDSGGPLVCGDHLRGLVSWGDYPCGSK
ERPGVYTNVCRYTNWIQKTIQAK
Ligand information
Ligand IDLH5
InChIInChI=1S/C21H20BN3O3/c23-21(24)17-8-7-16(11-20(17)27-13-14-4-3-9-25-12-14)19-10-15-5-1-2-6-18(15)22(26)28-19/h1-9,11-12,19,26H,10,13H2,(H3,23,24)/t19-/m0/s1
InChIKeyYENXZRUMZHNJKP-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=N)c1ccc(cc1OCc2cccnc2)[CH]3Cc4ccccc4B(O)O3
OpenEye OEToolkits 2.0.7[H]/N=C(/c1ccc(cc1OCc2cccnc2)[C@@H]3Cc4ccccc4B(O3)O)\N
CACTVS 3.385NC(=N)c1ccc(cc1OCc2cccnc2)[C@@H]3Cc4ccccc4B(O)O3
OpenEye OEToolkits 2.0.7B1(c2ccccc2CC(O1)c3ccc(c(c3)OCc4cccnc4)C(=N)N)O
FormulaC21 H20 B N3 O3
Name4-[(3~{S})-1-oxidanyl-3,4-dihydro-2,1-benzoxaborinin-3-yl]-2-(pyridin-3-ylmethoxy)benzenecarboximidamide
ChEMBL
DrugBank
ZINC
PDB chain6skb Chain A 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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PDB6skb Design and development of a series of borocycles as selective, covalent kallikrein 5 inhibitors.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		L41 C42 H57 D189 S190 C191 Q192 G193 S195 V213 G216 D217 Y218 C220
Binding residue
(residue number reindexed from 1)		L25 C26 H41 D170 S171 C172 Q173 G174 S176 V190 G193 D194 Y195 C197
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,IC50=19.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 L63 V65 A97 D102 Q192 G193 D194 S195
Catalytic site (residue number reindexed from 1) H41 L47 V49 A80 D85 Q173 G174 D175 S176
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:6skb, PDBe:6skb, PDBj:6skb
PDBsum6skb
PubMed31521475
UniProtQ92876|KLK6_HUMAN Kallikrein-6 (Gene Name=KLK6)

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