Structure of PDB 2xvn Chain B Binding Site BS01

Receptor Information
>2xvn Chain B (length=309) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNLAIYWGQGPNQLRLSHFCQETSLDIINIGFINYFPDMSPGHWPGSNFG
NQCDGSVYVTNDGVVTKLLSGCHQIMEDIPICQAAGKKVLLSIGGAYPPD
QSILSEDSAVAFATFLWGAFGPVAEGWEGPRPFGDVVVDGFDFDIEHNGG
FGYATMVNTFRQYFNQVPERKFYLSAAPQCIIPDAQLSDAIFNAAFDFIW
IQYYNTAACSAKSFIDTSLGTFNFDAWVTVLKASASKDAKLYVGLPASET
AANQGYYLTPDEVESLVSTYMDRYPDTFGGIMLWEATASENNQIDGAPYA
DHMKDILLH
Ligand information
Ligand IDKLS
InChIInChI=1S/C9H12N4O/c1-11-9(14)13-8(10)12-7-5-3-2-4-6-7/h2-6H,1H3,(H4,10,11,12,13,14)
InChIKeyBBCGZOVGNWCXHT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352
OpenEye OEToolkits 1.6.1		CNC(=O)NC(=N)Nc1ccccc1
ACDLabs 10.04O=C(NC)NC(=[N@H])Nc1ccccc1
FormulaC9 H12 N4 O
Name1-METHYL-3-(N-PHENYLCARBAMIMIDOYL)UREA
ChEMBL
DrugBank
ZINC
PDB chain2xvn Chain B Residue 1340 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xvn Natural Product-Guided Discovery of a Fungal Chitinase Inhibitor.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Y34 A124 D172 E174 Q230 Y232 W312
Binding residue
(residue number reindexed from 1)		Y6 A96 D144 E146 Q202 Y204 W284
Annotation score1
Binding affinityMOAD: ic50=112uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xvn, PDBe:2xvn, PDBj:2xvn
PDBsum2xvn
PubMed21168763
UniProtQ873Y0|CHIA1_ASPFM Endochitinase A1 (Gene Name=chiA1)

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