Structure of PDB 4hva Chain A Binding Site BS02

Receptor Information
>4hva Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FDPAEKYKMDHRRRGIALIFNHERFFWHLTLPERRGTCADRDNLTRRFSD
LGFEVKCFNDLKAEELLLKIHEVSTVSHADADCFVCVFLSHGEGNHIYAY
DAKIEIQTLTGLFKGDKCHSLVGKPKIFIIQACRGNQHDVPVIPYTLPAG
ADFLMCYSVAEGYYSHRETVNGSWYIQDLCEMLGKYGSSLEFTELLTLVN
RKVSQRRVDFCKDPSAIGKKQVPCFASMLTKKLHFFPK
Ligand information
Ligand ID4HV
InChIInChI=1S/C23H22N2O5/c1-28-20-7-6-17(10-22(20)29-2)21-11-18(14-30-21)23(27)25-19(13-26)9-15-4-3-5-16(8-15)12-24/h3-8,10-11,14,19,26H,9,13H2,1-2H3,(H,25,27)/t19-/m1/s1
InChIKeyWYLRQKDQMNFNCH-LJQANCHMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370COc1ccc(cc1OC)c2occ(c2)C(=O)N[CH](CO)Cc3cccc(c3)C#N
ACDLabs 12.01O=C(c1cc(oc1)c2cc(OC)c(OC)cc2)NC(Cc3cccc(C#N)c3)CO
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)c2cc(co2)C(=O)NC(Cc3cccc(c3)C#N)CO
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)c2cc(co2)C(=O)N[C@H](Cc3cccc(c3)C#N)CO
CACTVS 3.370COc1ccc(cc1OC)c2occ(c2)C(=O)N[C@@H](CO)Cc3cccc(c3)C#N
FormulaC23 H22 N2 O5
NameN-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide
ChEMBL
DrugBank
ZINCZINC000095921331
PDB chain4hva Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4hva Mechanistic and structural understanding of uncompetitive inhibitors of caspase-6.
Resolution2.074 Å
Binding residue
(original residue number in PDB)		L61 P62 H121 H168 C264
Binding residue
(residue number reindexed from 1)		L31 P32 H91 H138 C211
Annotation score1
Binding affinityMOAD: Kd=1.3uM
PDBbind-CN: -logKd/Ki=5.89,Kd=1.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) P62 E63 H121 G122 C163 R164
Catalytic site (residue number reindexed from 1) P32 E33 H91 G92 C133 R134
Enzyme Commision number 3.4.22.59: caspase-6.
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:4hva, PDBe:4hva, PDBj:4hva
PDBsum4hva
PubMed23227217
UniProtP55212|CASP6_HUMAN Caspase-6 (Gene Name=CASP6)

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