Structure of PDB 7f6q Chain A Binding Site BS01

Receptor Information
>7f6q Chain A (length=338) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QQSRPASDPQVVEAARKEGRLIIYSSTDQSSAQALLDDFRKLYPFIQIEY
NDLGTQAIYDRFVSETAAGASSADLLWSAAMELQVKLASEGYALPYDSPE
AKNWPANARLGNLAYSTTLEPAVVVYNKRFLKPEEVPTTREGLARLLQEP
RMRGRVATWDPERSAVGFTILKADYDRFPAFQELARAFGKAQAALYSSTG
AAFEKVISGEHYLAYGFFGSYALLRQRTVKDLGIAYLTDGTVAIQRVAFI
NKRAAHPNAAKLFLDYLLSLRGQNLMAYTALIFARRETVVGEATPQALYK
AVGGKDKVYAIPVSTEILKNLDPAERMRFLTFWRQAVR
Ligand information
Ligand IDPDO
InChIInChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
InChIKeyYPFDHNVEDLHUCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(CO)CO
ACDLabs 11.02
CACTVS 3.352		OCCCO
FormulaC3 H8 O2
Name1,3-PROPANDIOL
ChEMBLCHEMBL379652
DrugBankDB02774
ZINCZINC000001529437
PDB chain7f6q Chain A Residue 412 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7f6q Structural and thermodynamic insights into a novel Mg 2+ -citrate-binding protein from the ABC transporter superfamily.
Resolution1.63 Å
Binding residue
(original residue number in PDB)		S7 D8 V11 Y96 P99 D265
Binding residue
(residue number reindexed from 1)		S7 D8 V11 Y96 P99 D265
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:7f6q, PDBe:7f6q, PDBj:7f6q
PDBsum7f6q
PubMed34866608
UniProtQ53VZ2

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