Structure of PDB 2a3c Chain A Binding Site BS01

Receptor Information
>2a3c Chain A (length=395) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASSGYRSVVYFVNWAIYGRNHNPQDLPVERLTHVLYAFANVRPETGEVYM
TDSWADIEKHYPGDSWSDTGNNVYGCIKQLYLLKKQNRNLKVLLSIGGWT
YSPNFAPAASTDAGRKNFAKTAVKLLQDLGFDGLDIDWEYPENDQQANDF
VLLLKEVRTALDSYSAANAGGQHFLLTVASPAGPDKIKVLHLKDMDQQLD
FWNLMAYDYAGSFSSLSGHQANVYNDTSNPLSTPFNTQTALDLYRAGGVP
ANKIVLGMPLYGRSFANTDGPGKPYNGVGQGSWENGVWDYKALPQAGATE
HVLPDIMASYSYDATNKFLISYDNPQVANLKSGYIKSLGLGGAMWWDSSS
DKTGSDSLITTVVNALGGTGVFEQSQNELDYPVSQYDNLRNGMQT
Ligand information
Ligand IDPNX
InChIInChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
InChIKeyBYPFEZZEUUWMEJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12
ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2CCCCC(=O)C)C)C
OpenEye OEToolkits 1.5.0CC(=O)CCCCN1C(=O)c2c(ncn2C)N(C1=O)C
FormulaC13 H18 N4 O3
Name3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE;
PENTOXIFYLLINE
ChEMBLCHEMBL628
DrugBankDB00806
ZINCZINC000001530776
PDB chain2a3c Chain A Residue 1434 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a3c Methylxanthine drugs are chitinase inhibitors: investigation of inhibition and binding modes.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		W52 F76 G136 W137 D175 M243 Y245 W384
Binding residue
(residue number reindexed from 1)		W14 F38 G98 W99 D137 M205 Y207 W346
Annotation score1
Binding affinityMOAD: Kd=43uM
PDBbind-CN: -logKd/Ki=4.43,Ki=37uM
BindingDB: Kd=43000nM,Ki=37000nM,IC50=126000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D173 D175 E177 Y245
Catalytic site (residue number reindexed from 1) D135 D137 E139 Y207
Enzyme Commision number 3.2.1.14: chitinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008061 chitin binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2a3c, PDBe:2a3c, PDBj:2a3c
PDBsum2a3c
PubMed16183021
UniProtQ873X9|CHIB1_ASPFM Endochitinase B1 (Gene Name=chiB1)

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