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BioLiP

Structure of PDB 2a3a Chain B Binding Site BS02

Receptor Information
>2a3a 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 IDTEP
InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKeyZFXYFBGIUFBOJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN1c2c([nH]cn2)C(=O)N(C1=O)C
CACTVS 3.341CN1C(=O)N(C)c2nc[nH]c2C1=O
ACDLabs 10.04O=C2N(c1ncnc1C(=O)N2C)C
FormulaC7 H8 N4 O2
NameTHEOPHYLLINE
ChEMBLCHEMBL190
DrugBankDB00277
ZINCZINC000018043251
PDB chain2a3a Chain B Residue 2436 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a3a Methylxanthine drugs are chitinase inhibitors: investigation of inhibition and binding modes.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		W137 F251 R301
Binding residue
(residue number reindexed from 1)		W99 F213 R263
Annotation score1
Binding affinityMOAD: ic50=1500uM
BindingDB: IC50=1500000nM
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:2a3a, PDBe:2a3a, PDBj:2a3a
PDBsum2a3a
PubMed16183021
UniProtQ873X9|CHIB1_ASPFM Endochitinase B1 (Gene Name=chiB1)

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