Structure of PDB 5xas Chain A Binding Site BS02

Receptor Information
>5xas Chain A (length=409) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIFGMPLPLYAFALITLLLSHFYNALPTDIVGGFAIMFIIGAIFGEIGKR
LPIFNKYIGGAPVMIFLVAAYFVYAGIFTQKEIDAISNVMDKSNFLNLFI
AVLITGAILSVNRRLLLKSLLGYIPTILMGIVGASIFGIAIGLVFGIPVD
RIMMLYVLPIMGGGNGAGAVPLSEIYHSVTGRSREEYYSTAIAILTIANI
FAIVFAAVLDIIGKKHTWLSGEGELVTHRETAVGLVLSTTCFLLAYVVAK
KILPSIGGVAIHYFAWMVLIVAALNASGLCSPEIKAGAKRLSDFFSKQLL
WVLMVGVGVCYTDLQEIINAITFANVVIAAIIVIGAVLGAAIGGWLMGFF
PIESAITAGLCMANRGGSGDLEVLSACNRMNLISYAQISSRLGGGIVLVI
ASIVFGMMI
Ligand information
Ligand IDFLC
InChIInChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-3
InChIKeyKRKNYBCHXYNGOX-UHFFFAOYSA-K
SMILES
SoftwareSMILES
CACTVS 3.341OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
OpenEye OEToolkits 1.5.0C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O
ACDLabs 10.04O=C([O-])CC(O)(C([O-])=O)CC(=O)[O-]
FormulaC6 H5 O7
NameCITRATE ANION
ChEMBL
DrugBank
ZINC
PDB chain5xas Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5xas Structural insights into the elevator-like mechanism of the sodium/citrate symporter CitS
Resolution3.47 Å
Binding residue
(original residue number in PDB)		G185 N186 Y348 R402 G404 S405 R428
Binding residue
(residue number reindexed from 1)		G164 N165 Y311 R365 G367 S368 R391
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008514 organic anion transmembrane transporter activity
GO:0015293 symporter activity
GO:0046872 metal ion binding
Biological Process
GO:0006101 citrate metabolic process
GO:0006814 sodium ion transport
GO:0015711 organic anion transport
GO:0055085 transmembrane transport
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5xas, PDBe:5xas, PDBj:5xas
PDBsum5xas
PubMed28566738
UniProtP31602|CITN_KLEPN Citrate/sodium symporter (Gene Name=citS)

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