Structure of PDB 4zek Chain A Binding Site BS01

Receptor Information
>4zek Chain A (length=490) Species: 176299 (Agrobacterium fabrum str. C58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRALRLGVNGLPNSLEPVNAISNVGPRIVNQIFDTLIARDFFAKGAPGNA
IDLVPALAESWERIDEKSVRFKLRQKVMFHDGVELTADDVAYTFSSERLW
GPEAIKKIPLGKSYSLDFDEPVVEDKYTVTLRTKTPSYLIETFVASWMSR
IVPKEYYKKLGAVDFGNKPVGTGPYKFVEFVAGDRVVLEANDAYWGPKPT
ASKITYQIVAEPATRVAGLISGEYDIITTLTPDDIQLINSYPDLETRGTL
IENFHMFTFNMNQEVFKDKKLRRALALAVNRPIMVEALWKKQASIPAGFN
FPNYGETFDPKRKAMEYNVEEAKRLVKESGYDGTPITYHTMGNYYANAMP
ALMMMIEMWKQIGVNVVMKTYAPGSFPPDNQTWMRNWSNGQWMTDAYATI
VPEFGPNGQVQKRWGWKAPAEFNELCQKVTVLPNGKERFDAYNRMRDIFE
EEAPAVILYQPYDVYAARKDVHWKPVSFEMMEFRNNLSFG
Ligand information
Ligand IDLAH
InChIInChI=1S/C8H17O8P/c1-4(2)15-17(12,13)16-7-6(10)5(9)3-14-8(7)11/h4-11H,3H2,1-2H3,(H,12,13)/t5-,6-,7+,8+/m0/s1
InChIKeyPYOXTDKMFCLRNS-RULNZFCNSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)O[P](O)(=O)O[CH]1[CH](O)OC[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6CC(C)OP(=O)(O)O[C@@H]1[C@H]([C@H](CO[C@H]1O)O)O
ACDLabs 12.01O=P(OC1C(O)C(O)COC1O)(OC(C)C)O
OpenEye OEToolkits 1.7.6CC(C)OP(=O)(O)OC1C(C(COC1O)O)O
CACTVS 3.385CC(C)O[P](O)(=O)O[C@H]1[C@H](O)OC[C@H](O)[C@@H]1O
FormulaC8 H17 O8 P
Name2-O-[(R)-hydroxy(propan-2-yloxy)phosphoryl]-alpha-L-arabinopyranose;
2-O-[(R)-hydroxy(propan-2-yloxy)phosphoryl]-alpha-L-arabinose;
2-O-[(R)-hydroxy(propan-2-yloxy)phosphoryl]-L-arabinose;
2-O-[(R)-hydroxy(propan-2-yloxy)phosphoryl]-arabinose
ChEMBL
DrugBank
ZINCZINC000263620919
PDB chain4zek 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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PDB4zek A Pyranose-2-Phosphate Motif Is Responsible for Both Antibiotic Import and Quorum-Sensing Regulation in Agrobacterium tumefaciens.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		S53 N54 W178 Y375 Y376 W418 S419 N420 G421 E434 E510
Binding residue
(residue number reindexed from 1)		S22 N23 W147 Y344 Y345 W387 S388 N389 G390 E403 E479
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.66,Kd=2.2uM
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:4zek, PDBe:4zek, PDBj:4zek
PDBsum4zek
PubMed26244338
UniProtQ52012

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