Structure of PDB 3zl2 Chain A Binding Site BS01

Receptor Information
>3zl2 Chain A (length=158) Species: 1206108 (Escherichia coli J96) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT
Ligand information
Ligand IDBWG
InChIInChI=1S/C11H18N2O6S/c1-4(15)6-2-12-11(20-6)13-10-9(18)8(17)7(16)5(3-14)19-10/h2,4-5,7-10,14-18H,3H2,1H3,(H,12,13)/t4-,5-,7-,8+,9+,10+/m1/s1
InChIKeyVVRCICGIWCXPFT-ZMLRDBKSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)c1cnc(s1)N[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
CACTVS 3.370CC(=O)c1sc(N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)nc1
CACTVS 3.370CC(=O)c1sc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nc1
ACDLabs 12.01O1C(CO)C(O)C(O)C(O)C1Nc2ncc(s2)C(O)C
OpenEye OEToolkits 1.7.6CC(=O)c1cnc(s1)NC2C(C(C(C(O2)CO)O)O)O
FormulaC11 H16 N2 O6 S
NameN-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-mannopyranosylamine;
N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-alpha-D-mannosylamine;
N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-D-mannosylamine;
N-{5-[(1R)-1-hydroxyethyl]-1,3-thiazol-2-yl}-mannosylamine
ChEMBL
DrugBank
ZINC
PDB chain3zl2 Chain A Residue 1159 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zl2 Thiazolylaminomannosides as Potent Antiadhesives of Type 1 Piliated Escherichia Coli Isolated from Crohn'S Disease Patients.
Resolution1.251 Å
Binding residue
(original residue number in PDB)
F1 N46 Y48 D54 Q133 N135 D140
Binding residue
(residue number reindexed from 1)
F1 N46 Y48 D54 Q133 N135 D140
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Cellular Component
GO:0009289 pilus

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Biological Process

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Cellular Component
External links
PDB RCSB:3zl2, PDBe:3zl2, PDBj:3zl2
PDBsum3zl2
PubMed23795713
UniProtP08191|FIMH_ECOLI Type 1 fimbrin D-mannose specific adhesin (Gene Name=fimH)

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