Structure of PDB 2p0r Chain A Binding Site BS04

Receptor Information
>2p0r Chain A (length=319) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARITHSSGQSFEQMRQECLQRGTLFEDADFPASNSSLFYSERPQIPFVWK
RPGEIVKNPEFILGGATRTDICQGELGDCWLLAAIASLTLNQKALARVIP
QDQSFGPGYAGIFHFQFWQHSEWLDVVIDDRLPTFRDRLVFLHSADHNEF
WSALLEKAYAKLNGSYEALKGGSAIEAMEDFTGGVAETFQTKEAPENFYE
ILEKALKRGSLLGCFIDTRSAAESEARTPFGLIKGHAYSVTGIDQVSFRG
QRIELIRIRNPWGQVEWNGSWSDSSPEWRSVGPAEQKRLCHTALDDGEFW
MAFKDFKAHFDKVEICNLT
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 chain2p0r Chain A Residue 1005 [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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PDB2p0r Structures of Human Minicalpains bound to Inhibitors
Resolution2.5 Å
Binding residue
(original residue number in PDB)		N52 R60
Binding residue
(residue number reindexed from 1)		N34 R42
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q91 C97 H254 N278 W280
Catalytic site (residue number reindexed from 1) Q73 C79 H236 N260 W262
Enzyme Commision number 3.4.22.-
Gene Ontology
Molecular Function
GO:0004198 calcium-dependent cysteine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:2p0r, PDBe:2p0r, PDBj:2p0r
PDBsum2p0r
PubMed
UniProtO14815|CAN9_HUMAN Calpain-9 (Gene Name=CAPN9)

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