Structure of PDB 1bb6 Chain A Binding Site BS01

Receptor Information
>1bb6 Chain A (length=129) Species: 8022 (Oncorhynchus mykiss) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVYDRCELARALKASGMDGYAGNSLPNWVCLSKWESSYNTQATNRNTDGS
TDYGIFQINSRYWCDDGRTPGAKNVCGIRCSQLLTDDLTVAIRCAKRVVL
DPNGIGAWVAWRLHCQNQDLRSYVAGCGV
Ligand information
Ligand IDUMG
InChIInChI=1S/C34H47N3O18/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-24(36-14(3)42)28(47)30(20(10-39)52-32)55-34-25(37-15(4)43)29(48)31(21(11-40)53-34)54-33-23(35-13(2)41)27(46)26(45)19(9-38)51-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+/m1/s1
InChIKeyBNYGKUQXGBVTRE-ITRNKESMSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3CO)Oc4ccc5C(=CC(=O)Oc5c4)C
ACDLabs 10.04O=C5Oc4c(ccc(OC3OC(C(OC2OC(C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C(O)C2NC(=O)C)CO)C(O)C3NC(=O)C)CO)c4)C(=C5)C
OpenEye OEToolkits 1.5.0CC1=CC(=O)Oc2c1ccc(c2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C
CACTVS 3.341CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](NC(C)=O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](NC(C)=O)[CH](O[CH]3CO)Oc4ccc5C(=CC(=O)Oc5c4)C
OpenEye OEToolkits 1.5.0CC1=CC(=O)Oc2c1ccc(c2)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C
FormulaC34 H47 N3 O18
NameMETHYL-UMBELLIFERTL-N-ACETYL-CHITOTRIOSE;
METHYLUMBELLIFERYL CHITOTRIOSE
ChEMBL
DrugBankDB04268
ZINCZINC000098209497
PDB chain1bb6 Chain A Residue 130 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bb6 Structural studies on the binding of 4-methylumbelliferone glycosides of chitin to rainbow trout lysozyme.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D52 I58 N59 Y62 W63 D101 P102 A107 W108
Binding residue
(residue number reindexed from 1)		D52 I58 N59 Y62 W63 D101 P102 A107 W108
Annotation score1
Binding affinityMOAD: Ka=500000M^-1
Enzymatic activity
Catalytic site (original residue number in PDB) E35 N46 D48 S50 D52 N59
Catalytic site (residue number reindexed from 1) E35 N46 D48 S50 D52 N59
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0050829 defense response to Gram-negative bacterium
GO:0050830 defense response to Gram-positive bacterium
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1bb6, PDBe:1bb6, PDBj:1bb6
PDBsum1bb6
PubMed10089395
UniProtP11941|LYSC2_ONCMY Lysozyme C II

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