Structure of PDB 6f6r Chain A Binding Site BS01

Receptor Information
>6f6r Chain A (length=180) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QDNPAMPTSSGSEGNVKLCSLEEAQRIWKQKSAEIYPIMDKSSRTRLALI
ICNEEFDSIPRRTGAEVDITGMTMLLQNLGYSVDVKKNLTASDMTTELEA
FAHRPEHKTSDSTFLVFMSHGIREGICGKKHSEQVPDILQLNAIFNMLNT
KNCPSLKDKPKVIIIQACRGDSPGVVWFKD
Ligand information
Ligand IDCVE
InChIInChI=1S/C27H27N7O7/c1-15(24(38)30-18(14-35)11-23(36)37)34-26(40)21(13-33(2)27(34)41)32-25(39)16-7-9-17(10-8-16)29-22-12-28-19-5-3-4-6-20(19)31-22/h3-10,12-13,15,18,35H,11,14H2,1-2H3,(H,29,31)(H,30,38)(H,32,39)(H,36,37)/t15-,18+/m1/s1
InChIKeyFDRYWPYDHDHBBU-QAPCUYQASA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)C1=O)C(=O)N[CH](CO)CC(O)=O
CACTVS 3.385C[C@@H](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)C1=O)C(=O)N[C@H](CO)CC(O)=O
OpenEye OEToolkits 2.0.6CC(C(=O)NC(CC(=O)O)CO)N1C(=O)C(=CN(C1=O)C)NC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3
OpenEye OEToolkits 2.0.6C[C@H](C(=O)N[C@@H](CC(=O)O)CO)N1C(=O)C(=CN(C1=O)C)NC(=O)c2ccc(cc2)Nc3cnc4ccccc4n3
FormulaC27 H27 N7 O7
Name(3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6f6r 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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PDB6f6r Rational Drug Design of Topically Administered Caspase 1 Inhibitors for the Treatment of Inflammatory Acne.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R179 Q283 C285
Binding residue
(residue number reindexed from 1)		R62 Q166 C168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.25,IC50=5.6nM
Enzymatic activity
Enzyme Commision number 3.4.22.36: caspase-1.
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:6f6r, PDBe:6f6r, PDBj:6f6r
PDBsum6f6r
PubMed29648825
UniProtP29466|CASP1_HUMAN Caspase-1 (Gene Name=CASP1)

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