Structure of PDB 2xuc Chain A Binding Site BS01

Receptor Information
>2xuc Chain A (length=310) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSNLAIYWGQGPNQLRLSHFCQETSLDIINIGFINYFPDMSPGHWPGSNF
GNQCDGSVYVTNDGVVTKLLSGCHQIMEDIPICQAAGKKVLLSIGGAYPP
DQSILSEDSAVAFATFLWGAFGPVAEGWEGPRPFGDVVVDGFDFDIEHNG
GFGYATMVNTFRQYFNQVPERKFYLSAAPQCIIPDAQLSDAIFNAAFDFI
WIQYYNTAACSAKSFIDTSLGTFNFDAWVTVLKASASKDAKLYVGLPASE
TAANQGYYLTPDEVESLVSTYMDRYPDTFGGIMLWEATASENNQIDGAPY
ADHMKDILLH
Ligand information
Ligand IDXRG
InChIInChI=1S/C4H10N4O/c1-6-3(5)8-4(9)7-2/h1-2H3,(H4,5,6,7,8,9)
InChIKeyKGCIDHJBLPVUNN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(NC)NC(=O)NC
OpenEye OEToolkits 1.5.0[H]/N=C(\NC)/NC(=O)NC
CACTVS 3.341CNC(=N)NC(=O)NC
ACDLabs 10.04O=C(NC)NC(=[N@H])NC
FormulaC4 H10 N4 O
Name1-methyl-3-(N-methylcarbamimidoyl)urea
ChEMBLCHEMBL1236848
DrugBank
ZINC
PDB chain2xuc Chain A Residue 1338 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2xuc Natural Product-Guided Discovery of a Fungal Chitinase Inhibitor.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y34 D172 E174 Q230 Y232 W312
Binding residue
(residue number reindexed from 1)		Y7 D145 E147 Q203 Y205 W285
Annotation score1
Binding affinityMOAD: ic50=79uM
PDBbind-CN: -logKd/Ki=4.10,IC50=79uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2xuc, PDBe:2xuc, PDBj:2xuc
PDBsum2xuc
PubMed21168763
UniProtQ873Y0|CHIA1_ASPFM Endochitinase A1 (Gene Name=chiA1)

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