Structure of PDB 8ci6 Chain A Binding Site BS01

Receptor Information
>8ci6 Chain A (length=478) Species: 311402 (Allorhizobium ampelinum S4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERRALKIGVNGIPVTLEPINAISNVGPRIVNQIFDTLVVRDFFSNGAPGN
GINLMPSLAESWERIDDKSVRFKLRQKVMFHDGVEMTADDVAYTFSSERL
WGPDAIKVIPLGGSYALDFDEPVVEDKYTVVIRTKTPTPLTESYMASWMG
RIVPKAYYKTLGTAAFGNKPVGTGPYKFVEFVANDRVVIEANDAYWGLKP
TASKITYQLVAEPATRVAGLISGEYDIVTTLTPDDMALINSYPDLETRGN
IVENFHMFTFNMNQPVFQSKPLRRALALAVNRPLIVQSLWMNKATIPNGF
NFPNYGKTFDPNRRAMEYNIEEAKRLVKESGYDGTPITYHTMGNYYANAV
PALMMMIEMWKQIGVTVVPKVYAPGGAPKDQDSYMRNWSNGQWMTDAWAT
MICEFGPKGQVQKRWGWKAPAEFNDLCTKVSQIPDSKERFDAFNRLRDIF
EEEAPAVILYQPFDVYAARKDVHWRPIS
Ligand information
Ligand IDALX
InChIInChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(6(10)14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
InChIKeySIUIENVKPUKAHD-DVKNGEFBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@H]1O[C@H](O)[C@H](O[P](O)(O)=O)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=P(OC1C(O)C(O)C(OC1O)CO)(O)O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)OP(=O)(O)O)O)O)O
CACTVS 3.385OC[CH]1O[CH](O)[CH](O[P](O)(O)=O)[CH](O)[CH]1O
FormulaC6 H13 O9 P
Name2-O-phosphono-alpha-D-glucopyranose;
2-O-phosphono-alpha-D-glucose;
2-O-phosphono-D-glucose;
2-O-phosphono-glucose
ChEMBL
DrugBank
ZINCZINC000197875193
PDB chain8ci6 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8ci6 A highly conserved ligand-binding site for AccA transporters of antibiotic and quorum-sensing regulator in Agrobacterium leads to a different specificity.
Resolution1.199 Å
Binding residue
(original residue number in PDB)		S53 N54 Y145 W178 Y375 Y376 W418 S419 N420 G421 E434
Binding residue
(residue number reindexed from 1)		S23 N24 Y115 W148 Y345 Y346 W388 S389 N390 G391 E404
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:1904680 peptide transmembrane transporter activity
Biological Process
GO:0015833 peptide transport
GO:0055085 transmembrane transport
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:0043190 ATP-binding cassette (ABC) transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8ci6, PDBe:8ci6, PDBj:8ci6
PDBsum8ci6
PubMed38058289
UniProtB9JXG4

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