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Receptor Information

>3mcy Chain A (length=158) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

FACKTANGTAIPIGGGSANVYVNLAPVVNVGQNLVVDLSTQIFCHNDYPE
TITDYVTLQRGSAYGGVLSNFSGTVKYSGSSYPFPTTSETPRVVYNSRTD
KPWPVALYLTPVSSAGGVAIKAGSLIAVLILRQTNNYNSDDFQFVWNIYA
NNDVVVPT

Ligand ID

ZH1

InChI

InChI=1S/C20H22O8/c1-26-19(25)13-4-2-3-12(9-13)11-5-7-14(8-6-11)27-20-18(24)17(23)16(22)15(10-21)28-20/h2-9,15-18,20-24H,10H2,1H3/t15-,16-,17+,18+,20+/m1/s1

InChIKey

GDSLRMGPZWIAEZ-JGLNRKDHSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.0	COC(=O)c1cccc(c1)c2ccc(cc2)OC3C(C(C(C(O3)CO)O)O)O
CACTVS 3.370	COC(=O)c1cccc(c1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc2
OpenEye OEToolkits 1.7.0	COC(=O)c1cccc(c1)c2ccc(cc2)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
CACTVS 3.370	COC(=O)c1cccc(c1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2
ACDLabs 12.01	O=C(OC)c1cccc(c1)c3ccc(OC2OC(C(O)C(O)C2O)CO)cc3

Formula

C20 H22 O8

Name

methyl 4'-(alpha-D-mannopyranosyloxy)biphenyl-3-carboxylate

PDB chain

3mcy Chain A Residue 182 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	3mcy Structure-based drug design and optimization of mannoside bacterial FimH antagonists.
Resolution	2.9 Å
Binding residue (original residue number in PDB)	F1 N46 D47 Y48 D54 Q133 N135 D140
Binding residue (residue number reindexed from 1)	F1 N46 D47 Y48 D54 Q133 N135 D140
Annotation score	1

Enzyme Commision number

	Biological Process
GO:0007155	cell adhesion

	Cellular Component
GO:0009289	pilus

PDB	RCSB:3mcy, PDBe:3mcy, PDBj:3mcy
PDBsum	3mcy
PubMed	20507142
UniProt	Q9S497

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Structure of PDB 3mcy Chain A Binding Site BS01