Structure of PDB 5ms3 Chain A Binding Site BS01

Receptor Information
>5ms3 Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLGGHECQPHSQPWQAALFQGQQLLCGGVLVGGNWVLTAAHCKKPKYTVR
LGDHSLQNKDGPEQEIPVVQSIPHPCYNSSDVEDHNHDLMLLQLRDQASL
GSKVKPISLADHCTQPGQKCTVSGWGTVTSPRENFPDTLNCAEVKIFPQK
KCEDAYPGQITDGMVCAGSSKGADTCQGDSGGPLVCDGALQGITSWGSDP
CGRSDKPGVYTNICRYLDWIKKIIGSKG
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain5ms3 Chain A Residue 3001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ms3 Specificity profiles and antagonistic Ca2+ and Zn2+ regulation of human KLK8/neuropsin activity by modules identified in crystal structures
Resolution2.3 Å
Binding residue
(original residue number in PDB)		D70 S72 N75 D77 E80
Binding residue
(residue number reindexed from 1)		D53 S55 N58 D60 E63
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195
Catalytic site (residue number reindexed from 1) H41 D88 Q177 G178 D179 S180
Enzyme Commision number 3.4.21.118: kallikrein 8.
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:0007613 memory
GO:0009611 response to wounding
GO:0043616 keratinocyte proliferation
GO:0048812 neuron projection morphogenesis
GO:0050807 regulation of synapse organization
GO:0050808 synapse organization
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0030141 secretory granule
GO:0097180 serine protease inhibitor complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ms3, PDBe:5ms3, PDBj:5ms3
PDBsum5ms3
PubMed
UniProtO60259|KLK8_HUMAN Kallikrein-8 (Gene Name=KLK8)

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