Structure of PDB 2iuz Chain A Binding Site BS01

Receptor Information
>2iuz 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 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 A Residue 1440 [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 W137 T138 Y139 W384
Binding residue
(residue number reindexed from 1)
W14 F38 W99 T100 Y101 W346
Annotation score1
Binding affinityMOAD: Ki=2.8uM
PDBbind-CN: -logKd/Ki=5.55,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

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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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