Structure of PDB 2r9f Chain A Binding Site BS03

Receptor Information
>2r9f Chain A (length=322) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NAIKYLGQDYENLRARCLQNGVLFQDDAFPPVSHSLGFKELGPNSSKTYG
IKWKRPTELLSNPQFIVDGATRTDICQGALGDCWLLAAIASLTLNETILH
RVVPYGQSFQEGYAGIFHFQLWQFGEWVDVVVDDLLPTKDGKLVFVHSAQ
GNEFWSALLEKAYAKVNGSYEALSGGCTSEAFEDFTGGVTEWYDLQKAPS
DLYQIILKALERGSLLGCSINISDIRDLEAITFKNLVRGHAYSVTDAKQV
TYQGQRVNLIRMRNPWGEVEWKGPWSDNSYEWNKVDPYEREQLRVKMEDG
EFWMSFRDFIREFTKLEICNLT
Ligand information
Ligand IDK2Z
InChIInChI=1S/C27H45N5O5/c1-5-22(24(33)26(35)28-12-9-13-32-16-14-31(4)15-17-32)29-25(34)23(18-20(2)3)30-27(36)37-19-21-10-7-6-8-11-21/h6-8,10-11,20,22-24,33H,5,9,12-19H2,1-4H3,(H,28,35)(H,29,34)(H,30,36)/t22-,23-,24-/m0/s1
InChIKeySVPVAMXCDQANIT-HJOGWXRNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC[C@@H]([C@@H](C(=O)NCCCN1CCN(CC1)C)O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
ACDLabs 10.04O=C(OCc1ccccc1)NC(C(=O)NC(CC)C(O)C(=O)NCCCN2CCN(CC2)C)CC(C)C
OpenEye OEToolkits 1.5.0CCC(C(C(=O)NCCCN1CCN(CC1)C)O)NC(=O)C(CC(C)C)NC(=O)OCc2ccccc2
CACTVS 3.341CC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)[CH](O)C(=O)NCCCN2CCN(C)CC2
CACTVS 3.341CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCCCN2CCN(C)CC2
FormulaC27 H45 N5 O5
Namebenzyl [(1S)-1-{[(1S,2S)-1-ethyl-2-hydroxy-3-{[3-(4-methylpiperazin-1-yl)propyl]amino}-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate
ChEMBL
DrugBank
ZINCZINC000038970699
PDB chain2r9f Chain A Residue 367 [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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PDB2r9f Cocrystal structures of primed side-extending alpha-ketoamide inhibitors reveal novel calpain-inhibitor aromatic interactions.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Q109 G110 G113 C115 G207 G208 S251 G271 H272 W298
Binding residue
(residue number reindexed from 1)		Q77 G78 G81 C83 G175 G176 S219 G239 H240 W266
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Q109 C115 H272 N296 W298
Catalytic site (residue number reindexed from 1) Q77 C83 H240 N264 W266
Enzyme Commision number 3.4.22.52: calpain-1.
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:2r9f, PDBe:2r9f, PDBj:2r9f
PDBsum2r9f
PubMed18702462
UniProtP97571|CAN1_RAT Calpain-1 catalytic subunit (Gene Name=Capn1)

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