Structure of PDB 4kga Chain B Binding Site BS01

Receptor Information
>4kga Chain B (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IINGEDCSPHSQPWQAALVMENELFCSGVLVHPQWVLSAAHCFQNSYTIG
LGLHSLDQEPGSQMVEASLSVRHPEYNRPLLANDLMLIKLDESVSESDTI
RSISIASQCPTAGNSCLVSGWGLLANGRMPTVLQCVNVSVVSEEVCSKLY
DPLYHPSMFCAGGGQDQKDSCNGDSGGPLICNGYLQGLVSFGKAPCGQVG
VPGVYTNLCKFTEWIEKTVQA
Ligand information
Ligand IDNI
InChIInChI=1S/Ni/q+2
InChIKeyVEQPNABPJHWNSG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ni++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ni+2]
FormulaNi
NameNICKEL (II) ION
ChEMBL
DrugBankDB14204
ZINC
PDB chain4kga Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kga Direct and indirect mechanisms of KLK4 inhibition revealed by structure and dynamics
Resolution2.32 Å
Binding residue
(original residue number in PDB)		H57 S195
Binding residue
(residue number reindexed from 1)		H41 S175
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 N192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H41 D84 N172 G173 D174 S175 G176
Enzyme Commision number 3.4.21.-
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0022617 extracellular matrix disassembly
GO:0031214 biomineral tissue development
GO:0097186 amelogenesis
Cellular Component
GO:0005576 extracellular region
GO:0030141 secretory granule

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Biological Process
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Cellular Component
External links
PDB RCSB:4kga, PDBe:4kga, PDBj:4kga
PDBsum4kga
PubMed27767076
UniProtQ9Y5K2|KLK4_HUMAN Kallikrein-4 (Gene Name=KLK4)

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