Structure of PDB 7f6u Chain A Binding Site BS02

Receptor Information
>7f6u Chain A (length=339) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQQSRPASDPQVVEAARKEGRLIIYSSTDQSSAQALLDDFRKLYPFIQIE
YNDLGTQAIYDRFVSETAAGASSADLLWSSAMELQVKLASEGYALPYDSP
EAKNWPANARLGNLAYSTTLEPAVVVYNKRFLKPEEVPTTREGLARLLQE
PRMRGRVATWDPERSAVGFTILKADYDRFPAFQELARAFGKAQAALYSST
GAAFEKVISGEHYLAYGFFGSAALLRQRTVKDLGIAYLTDGTVAIQRVAF
INKRAAHPNAAKLFLDYLLSLRGQNLMAYTALIFARRETVVGEATPQALY
KAVGGKDKVYAIPVSTEILKNLDPAERMRFLTFWRQAVR
Ligand information
Ligand ID1MI
InChIInChI=1S/C5H12O3/c6-2-1-5(3-7)4-8/h5-8H,1-4H2
InChIKeySYNPRNNJJLRHTI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCC(CO)CO
OpenEye OEToolkits 2.0.7C(CO)C(CO)CO
FormulaC5 H12 O3
Name2-(hydroxymethyl)butane-1,4-diol
ChEMBL
DrugBank
ZINCZINC000059495355
PDB chain7f6u Chain A Residue 411 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f6u Structural and thermodynamic insights into a novel Mg 2+ -citrate-binding protein from the ABC transporter superfamily.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L270 N274 T288 V289 V290
Binding residue
(residue number reindexed from 1)		L271 N275 T289 V290 V291
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space

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Molecular Function
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Cellular Component
External links
PDB RCSB:7f6u, PDBe:7f6u, PDBj:7f6u
PDBsum7f6u
PubMed34866608
UniProtQ53VZ2

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