Structure of PDB 6map Chain B Binding Site BS01

Receptor Information
>6map Chain B (length=154) Species: 364106 (Escherichia coli UTI89) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FSCNVDGGSSIGAGTTSVYVNLDPVIQPGQNLVVDLSQHISCWNDYGGWY
DTDHINLVQGSAFAGSLQSYKGSLYWNNVTYPFPLTTNTNVLDIGDKTPM
PLPLKLYITPVGGVVIKAGEVIARIHMYKIATLGSGNPRNFTWNIISNNS
VVMP
Ligand information
Ligand IDJC4
InChIInChI=1S/C19H19NO10/c21-8-14-15(22)16(23)17(24)19(30-14)29-13-4-2-1-3-12(13)9-5-10(18(25)26)7-11(6-9)20(27)28/h1-7,14-17,19,21-24H,8H2,(H,25,26)/t14-,15+,16+,17-,19-/m1/s1
InChIKeyGCARVRRYRBFOAI-DIKXUDHVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-])C(=O)O)OC3C(C(C(C(O3)CO)O)O)O
ACDLabs 12.01c3cc(c1cc([N+](=O)[O-])cc(C(O)=O)c1)c(OC2OC(CO)C(C(C2O)O)O)cc3
CACTVS 3.385OC[C@H]1O[C@@H](Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O
CACTVS 3.385OC[CH]1O[CH](Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-])C(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O
FormulaC19 H19 N O10
Name2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
ChEMBLCHEMBL4546828
DrugBank
ZINC
PDB chain6map Chain B Residue 202 [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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PDB6map F9 Pilus Adhesin FmlH Lectin Domain from E. coli UTI89 in Complex with Galactoside 5-nitro-2'-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-[1,1'-biphenyl]-3-carboxylic acid
Resolution1.08 Å
Binding residue
(original residue number in PDB)		F1 S2 G12 N44 D45 Y46 D51 D53 K132 A134 N140 R142
Binding residue
(residue number reindexed from 1)		F1 S2 G12 N44 D45 Y46 D51 D53 K129 A131 N137 R139
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:6map, PDBe:6map, PDBj:6map
PDBsum6map
PubMed30540910
UniProtP77588|YDEQ_ECOLI Uncharacterized fimbrial-like protein YdeQ (Gene Name=ydeQ)

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