Structure of PDB 2nqi Chain A Binding Site BS03

Receptor Information
>2nqi 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 IDNQI
InChIInChI=1S/C28H40N8O7/c1-3-8-19(35-27(42)22(37)14-23(38)43-4-2)25(40)34-20(11-7-12-32-28(30)31)26(41)36-21(24(29)39)13-16-15-33-18-10-6-5-9-17(16)18/h3,5-6,9-10,15,19-22,33,37H,1,4,7-8,11-14H2,2H3,(H2,29,39)(H,34,40)(H,35,42)(H,36,41)(H4,30,31,32)/t19-,20-,21-,22+/m0/s1
InChIKeyZPQHLTRUUXVSLS-MYGLTJDJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOC(=O)C[CH](O)C(=O)N[CH](CC=C)C(=O)N[CH](CCCNC(N)=N)C(=O)N[CH](Cc1c[nH]c2ccccc12)C(N)=O
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)C(CC=C)NC(=O)C(CC(=O)OCC)O
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NCCC[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N)NC(=O)[C@H](CC=C)NC(=O)[C@@H](CC(=O)OCC)O
CACTVS 3.341CCOC(=O)C[C@@H](O)C(=O)N[C@@H](CC=C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
ACDLabs 10.04O=C(OCC)CC(O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc2c1ccccc1nc2)CCCNC(=[N@H])N)C\C=C
FormulaC28 H40 N8 O7
NameN~2~-[(2S)-2-{[(2R)-4-ETHOXY-2-HYDROXY-4-OXOBUTANOYL]AMINO}PENT-4-ENOYL]-L-ARGINYL-L-TRYPTOPHANAMIDE
ChEMBL
DrugBank
ZINCZINC000016052253
PDB chain2nqi Chain A Residue 501 [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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PDB2nqi Development of Calpain-specific Inactivators by Screening of Positional Scanning Epoxide Libraries
Resolution2.04 Å
Binding residue
(original residue number in PDB)		Q109 G113 C115 G207 G208 S251 G271 H272 A273 W298
Binding residue
(residue number reindexed from 1)		Q77 G81 C83 G175 G176 S219 G239 H240 A241 W266
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.11,IC50=784nM
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:2nqi, PDBe:2nqi, PDBj:2nqi
PDBsum2nqi
PubMed17218315
UniProtP97571|CAN1_RAT Calpain-1 catalytic subunit (Gene Name=Capn1)

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