Structure of PDB 2iuz Chain B Binding Site BS01

Receptor Information
>2iuz Chain B (length=394) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASSGYRSVVYFVNWAIYGRNHNPQDLPVERLTHVLYAFANVRPETGEVYM
TDSWADIEKHYPGDSWSDTGNNVYGCIKQLYLLKKQNRNLKVLLSIGGWT
YSPNFAPAASTDAGRKNFAKTAVKLLQDLGFDGLDIDWEYPENDQQANDF
VLLLKEVRTALDSYSAANAGGQHFLLTVASPAGPDKIKVLHLKDMDQQLD
FWNLMAYDYAGSFSSLSGHQANVYNDTSNPLSTPFNTQTALDLYRAGGVP
ANKIVLGMPLYGRSFANTDGPGKPYNGVGQGSWENGVWDYKALPQAGATE
HVLPDIMASYSYDATNKFLISYDNPQVANLKSGYIKSLGLGGAMWWDSSS
DKTGSDSLITTVVNALGGTGVFEQSQNELDYPVSQYDNLRNGMQ
Ligand information
Ligand IDD1H
InChIInChI=1S/C16H18N8O4/c1-19-7-17-11-9(19)13(25)23(15(27)21(11)3)5-6-24-14(26)10-12(18-8-20(10)2)22(4)16(24)28/h7-8H,5-6H2,1-4H3
InChIKeyDHOOHIKQTUGDOW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1cnc2c1C(=O)N(C(=O)N2C)CCN3C(=O)c4c(ncn4C)N(C3=O)C
CACTVS 3.341Cn1cnc2N(C)C(=O)N(CCN3C(=O)N(C)c4ncn(C)c4C3=O)C(=O)c12
ACDLabs 10.04O=C2c1n(cnc1N(C(=O)N2CCN4C(=O)N(c3ncn(c3C4=O)C)C)C)C
FormulaC16 H18 N8 O4
Name1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE);
1-(2-(THEOBROMINE-1-YL)ETHYL)-BROMINE
ChEMBLCHEMBL1232048
DrugBank
ZINCZINC000001090002
PDB chain2iuz Chain B Residue 1438 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2iuz Screening-Based Discovery and Structural Dissection of a Novel Family 18 Chitinase Inhibitor
Resolution1.95 Å
Binding residue
(original residue number in PDB)		W52 F76 G136 W137 T138 Y139 W384
Binding residue
(residue number reindexed from 1)		W14 F38 G98 W99 T100 Y101 W346
Annotation score1
Binding affinityMOAD: Ki=2.8uM
BindingDB: IC50=4800nM
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2iuz, PDBe:2iuz, PDBj:2iuz
PDBsum2iuz
PubMed16844689
UniProtQ873X9|CHIB1_ASPFM Endochitinase B1 (Gene Name=chiB1)

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