Structure of PDB 6f6r Chain B Binding Site BS01

Receptor Information
>6f6r Chain B (length=88) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIKKAHIEKDFIAFCSSTPDNVSWRHPTMGSVFIGRLIEHMQEYACSCDV
EEIFRKVRFSFEQPDGRAQMPTTERVTLTRCFYLFPGH
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)		S339 W340 R341 H342 M345 V348 R383
Binding residue
(residue number reindexed from 1)		S23 W24 R25 H26 M29 V32 R67
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.25,IC50=5.6nM
Enzymatic activity
Catalytic site (original residue number in PDB) E390
Catalytic site (residue number reindexed from 1) E74
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
View graph for
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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