Structure of PDB 8c6z Chain A Binding Site BS03

Receptor Information
>8c6z Chain A (length=573) Species: 1502 (Clostridium perfringens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLRNVMYYGDWSIWGGQGNFYPKDIPADKLTHLNFAFMDFNSSGELIYCD
KDAAIGHPLGNLGVTYGDVNGGILNAFQVLKSENPNLKIGVSLGGWSKSG
DFSTIAATPSIRAKFVENVMKFIKYTNMDFVDIDWEYPGDYREPDKTDNI
NDEGTPNASAGDKENYILLLQDLKEALNKQGKELGKVYELSVALPAGVSK
IEKGIDVDKLFNIVDFANIMTYDMAGAWSTTSGHQTALYTNPNAPEEYKG
LSVDESVKYYISQGAEREKIVVGAAYYTRGWEQVSDKGTDPNNPGLFGEA
AVVNKDADLSPTPGALNEAPMKNGEGGRAGGVWGYNALDKLKSKYTGLKE
YWDDSAKAPYLYNSETGAFFTYDNIRSIQEKAKYVKENNLGGIIGWMASQ
DATTNSTKRDELTTATKESLFGKEDLPKYEIKYTENDITCTVTPVKQSWG
SGGVLKMSITNNEKLDESGEVLSTVETSAKTVKNMKVYIKTDGIAITGSQ
YPAGPVTKEGDYYVIDFGKISDGKLMKAGITFTFDLNLDKAIEDTNNIIS
IEVSQRMYQTSPEFNRQTIWENT
Ligand information
Ligand IDDW0
InChIInChI=1S/C17H20N8O4/c1-20-8-18-12-10(20)14(26)24(16(28)22(12)3)6-5-7-25-15(27)11-13(19-9-21(11)2)23(4)17(25)29/h8-9H,5-7H2,1-4H3
InChIKeyKEPIKAFUZRKZMT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1cnc2c1C(=O)N(C(=O)N2C)CCCN3C(=O)c4c(ncn4C)N(C3=O)C
CACTVS 3.370Cn1cnc2N(C)C(=O)N(CCCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12
ACDLabs 12.01O=C2c1n(cnc1N(C(=O)N2CCCN4C(=O)N(c3ncn(c3C4=O)C)C)C)C
FormulaC17 H20 N8 O4
Name1,1'-PROPANE-1,3-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE);
BISDIONIN C;
1-[3-(3,7-DIMETHYL-2,6-DIOXO-2,3,6,7-TETRAHYDRO-1H-PURIN-1-YL)PROPYL]-3,7-DIMETHYL-2,3,6,7-TETRAHYDRO-1H-PURINE-2,6-DION E
ChEMBLCHEMBL1738791
DrugBank
ZINCZINC000009975012
PDB chain8c6z Chain A Residue 705 [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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PDB8c6z Contribution and structural characterization of Chitinases to Clostridium perfringens Pathogenesis in Broilers
Resolution1.85 Å
Binding residue
(original residue number in PDB)		W120 R166 D172 D247 W252
Binding residue
(residue number reindexed from 1)		W96 R142 D148 D223 W228
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008061 chitin binding
GO:0016787 hydrolase activity
Biological Process
GO:0005975 carbohydrate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:8c6z, PDBe:8c6z, PDBj:8c6z
PDBsum8c6z
PubMed
UniProtF8UNI4

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