Structure of PDB 4rp9 Chain A Binding Site BS01

Receptor Information
>4rp9 Chain A (length=451) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NIFTVFFNQVMTNAPLLLGIVTCLGYILLRKSVSVIIKGTIKTIIGFMLL
QAGSGILTSTFKPVVAKMSEVYGINGAISDTYASMMATIDRMGDAYSWVG
YAVLLALALNICYVLLRRITGIRTIMLTGHIMFQQAGLIAVTLFIFGYSM
WTTIICTAILVSLYWGITSNMMYKPTQEVTDGCGFSIGHQQQFASWIAYK
VAPFLGKKEESVEDLKLPGWLNIFHDNIVSTAIVMTIFFGAILLSFGIDT
VQAMAGKVHWTVYILQTGFSFAVAIFIITQGVRMFVAELSEAFNGISQRL
IPGAVLAIDCAAIYSFAPNAVVWGFMWGTIGQLIAVGILVACGSSILIIP
GFIPMFFSNATIGVFANHFGGWRAALKICLVMGMIEIFGCVWAVKLTGMS
AWMGMADWSILAPPMMQGFFSIGIAFMAVIIVIALAYMFFAGRALRAEED
A
Ligand information
Ligand IDASC
InChIInChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
InChIKeyCIWBSHSKHKDKBQ-JLAZNSOCSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[CH](O)[CH]1OC(=O)C(=C1O)O
OpenEye OEToolkits 1.5.0C(C(C1C(=C(C(=O)O1)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O
CACTVS 3.341OC[C@H](O)[C@H]1OC(=O)C(=C1O)O
ACDLabs 10.04O=C1OC(C(O)=C1O)C(O)CO
FormulaC6 H8 O6
NameASCORBIC ACID;
Vitamin C
ChEMBLCHEMBL196
DrugBankDB00126
ZINCZINC000100006770
PDB chain4rp9 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rp9 Crystal structure of a phosphorylation-coupled vitamin C transporter.
Resolution1.651 Å
Binding residue
(original residue number in PDB)		T86 Y87 H135 I136 Q139 H194 Q195 D314 F362
Binding residue
(residue number reindexed from 1)		T81 Y82 H130 I131 Q134 H189 Q190 D309 F357
Annotation score3
Binding affinityMOAD: Kd=6.1uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0042802 identical protein binding
GO:0090585 protein-phosphocysteine-L-ascorbate-phosphotransferase system transporter activity
Biological Process
GO:0009401 phosphoenolpyruvate-dependent sugar phosphotransferase system
GO:0015882 L-ascorbic acid transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:1902495 transmembrane transporter complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4rp9, PDBe:4rp9, PDBj:4rp9
PDBsum4rp9
PubMed25686089
UniProtP39301|ULAA_ECOLI Ascorbate-specific PTS system EIIC component (Gene Name=ulaA)

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