Structure of PDB 4tx6 Chain A Binding Site BS01

Receptor Information

>4tx6 Chain A (length=309) Species: 451804 (Aspergillus fumigatus A1163)

SNLAIYWGQGPNQLRLSHFCQETSLDIINIGFINYFPDMSPGHWPGSNFG
NQCDGSVYVTNDGVVTKLLSGCHQIMEDIPICQAAGKKVLLSIGGAYPPD
QSILSEDSAVAFATFLWGAFGPVAEGWEGPRPFGDVVVDGFDFDIEHNGG
FGYATMVNTFRQYFNQVPERKFYLSAAPQCIIPDAQLSDAIFNAAFDFIW
IQYYNTAACSAKSFIDTSLGTFNFDAWVTVLKASASKDAKLYVGLPASET
AANQGYYLTPDEVESLVSTYMDRYPDTFGGIMLWEATASENNQIDGAPYA
DHMKDILLH

Ligand information

• Ligand ID: 38B
• InChI: InChI=1S/C13H11N3O3/c1-7-14-12(17)10-11(16-19-13(10)15-7)8-5-3-4-6-9(8)18-2/h3-6H,1-2H3,(H,14,15,17)
• InChIKey: XCLPDGVIHJQQOR-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: O=C2NC(=Nc1onc(c12)c3ccccc3OC)C
  OpenEye OEToolkits 1.9.2: CC1=Nc2c(c(no2)c3ccccc3OC)C(=O)N1
  CACTVS 3.385: COc1ccccc1c2noc3N=C(C)NC(=O)c23
• Formula: C13 H11 N3 O3
• Name: 3-(2-methoxyphenyl)-6-methyl[1,2]oxazolo[5,4-d]pyrimidin-4(5H)-one
• ChEMBL: CHEMBL4778111
• ZINC: ZINC000103525425
• PDB chain: 4tx6 Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4tx6 Screening-based discovery of Aspergillus fumigatus plant-type chitinase inhibitors
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): Y34 G123 A124 D172 E174 Q230 Y232 W312
• Binding residue (residue number reindexed from 1): Y6 G95 A96 D144 E146 Q202 Y204 W284
• Annotation score: 1
• Binding affinity: MOAD: ic50=2.6uM
  PDBbind-CN: -logKd/Ki=5.59,IC50=2.6uM

Enzymatic activity

• Enzyme Commision number: 3.2.1.14: chitinase.

Gene Ontology

Molecular Function

• GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds

Biological Process

• GO:0005975 carbohydrate metabolic process

External links

• PDB: RCSB:4tx6, PDBe:4tx6, PDBj:4tx6
• PDBsum: 4tx6
• PubMed: 25063338
• UniProt: B0Y2Y2