Structure of PDB 4aq4 Chain A Binding Site BS01

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 IDG3P
InChIInChI=1S/C3H9O6P/c4-1-3(5)2-9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)/t3-/m1/s1
InChIKeyAWUCVROLDVIAJX-GSVOUGTGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C(COP(=O)(O)O)O)O
CACTVS 3.385OC[C@@H](O)CO[P](O)(O)=O
ACDLabs 12.01O=P(OCC(O)CO)(O)O
OpenEye OEToolkits 1.7.6C([C@H](COP(=O)(O)O)O)O
CACTVS 3.385OC[CH](O)CO[P](O)(O)=O
FormulaC3 H9 O6 P
NameSN-GLYCEROL-3-PHOSPHATE
ChEMBLCHEMBL1232920
DrugBankDB02515
ZINCZINC000003830896
PDB chain4aq4 Chain A Residue 1415 [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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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)		Y42 E66 S121 W169 W172 S247 G283 G284 Y323 R374
Binding residue
(residue number reindexed from 1)		Y46 E70 S125 W173 W176 S251 G287 G288 Y327 R378
Annotation score4
Binding affinityMOAD: Kd=0.68uM
PDBbind-CN: -logKd/Ki=6.17,Kd=0.68uM
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

View graph for
Biological Process
View graph for
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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