Structure of PDB 4aq4 Chain A Binding Site BS02

Receptor Information
>4aq4 Chain A (length=418) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMVTTIPFWHSMEGELGKEVDSLAQRFNAENPDYKIVPTYKGNYEQNL
SAGIAAFRTGNAPAILQVYEVGTATMMASKAIKPVYDVFKEAGIQFDESQ
FVPTVSGYYSDSKTGHLLSQPFNSSTPVLYYNKDAFKKAGLDPEQPPKTW
QDLADYAAKLKASGMKCGYASGWQGWIQLENFSAWNGLPFASKNNGFDGT
DAVLEFNKPEQVKHIAMLEEMNKKGDFSYVGRKDESTEKFYNGDCAMTTA
SSGSLANIREYAKFNYGVGMMPYDADAKDAPQNAIIGGASLWVMQGKDKE
TYTGVAKFLDFLAKPENAAEWHQKTGYLPITKAAYDLTREQGFYEKNPGA
DTATRQMLNKPPLPFTKGLRLGNMPQIRVIVDEELESVWTGKKTPQQALD
TAVERGNQLLRRFEKSTK
Ligand information
Ligand IDGOL
InChIInChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChIKeyPEDCQBHIVMGVHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(CO)O)O
ACDLabs 12.01
CACTVS 3.370		OCC(O)CO
FormulaC3 H8 O3
NameGLYCEROL;
GLYCERIN;
PROPANE-1,2,3-TRIOL
ChEMBLCHEMBL692
DrugBankDB09462
ZINCZINC000000895048
PDB chain4aq4 Chain A Residue 1416 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4aq4 Determinants of Substrate Specificity and Biochemical Properties of the Sn-Glycerol-3-Phosphate ATP Binding Cassette Transporter (Ugpb-Aec(2) ) of Escherichia Coli.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		S9 M10 E11 Y42 W169 D230
Binding residue
(residue number reindexed from 1)		S13 M14 E15 Y46 W173 D234
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0001407 glycerophosphodiester transmembrane transport
GO:0015794 glycerol-3-phosphate transmembrane transport
GO:0055085 transmembrane transport
Cellular Component
GO:0016020 membrane
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:1902517 glycerol-3-phosphate-transporting ATPase complex

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Biological Process
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Cellular Component
External links
PDB RCSB:4aq4, PDBe:4aq4, PDBj:4aq4
PDBsum4aq4
PubMed23013274
UniProtP0AG80|UGPB_ECOLI sn-glycerol-3-phosphate-binding periplasmic protein UgpB (Gene Name=ugpB)

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