Structure of PDB 3ch9 Chain B Binding Site BS01

Receptor Information
>3ch9 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 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 chain3ch9 Chain B Residue 442 [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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PDB3ch9 Structure-based dissection of the natural product cyclopentapeptide chitinase inhibitor argifin.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y48 D175 E177 M243 Y245 D246 W384
Binding residue
(residue number reindexed from 1)		Y10 D137 E139 M205 Y207 D208 W346
Annotation score1
Binding affinityMOAD: ic50=500uM
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:3ch9, PDBe:3ch9, PDBj:3ch9
PDBsum3ch9
PubMed18355729
UniProtQ873X9|CHIB1_ASPFM Endochitinase B1 (Gene Name=chiB1)

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