Structure of PDB 2xuc Chain C Binding Site BS01

Receptor Information
>2xuc Chain C (length=293) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSNLAIYWGQGPNQLRLSHFCQETSLDIINIGFINYFPDMSPGHWPGSNF
GNCGSVYVTNDGVVTKSGCHQIMEDIPICQAAGKKVLLSIGGAYPPDQSI
LSEDSAVAFATFLWGAFGPPRPFGDVVVDGFDFDIEHNGGFGYATMVNTF
RQYFNERKFYLSAAPQCIIPDAQLSDAIFNAAFDFIWIQYYNTAACSAKS
FIDTLGTFNFDAWVTVLKASASKDAKLYVGLPASETANQGYYLTPDEVES
LVSTYMDRYPDTFGGIMLWEATASENNQIDGAPYADHMKDILL
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 C Residue 1337 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2xuc Natural Product-Guided Discovery of a Fungal Chitinase Inhibitor.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y34 A124 D172 E174 Q230 Y232 W312
Binding residue
(residue number reindexed from 1)		Y7 A93 D134 E136 Q189 Y191 W269
Annotation score1
Binding affinityMOAD: 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

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

[Back to BioLiP]