Structure of PDB 6szg Chain A Binding Site BS02

Receptor Information
>6szg Chain A (length=222) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLPQHVAIIMDGNNRFAKKNQMQKGDGHREGKNVLDPIVEHCVKTGVRAL
TVFAFSSENWNRPQYEVDLLMKLLEETIHEQIPRMKKFNIALRFIGDRSR
LPSHLVALMEDAEQQTAHHDAMTLTIAVSYGGMWDIANAAKQVAQAVSRG
EIDADQINVDLFEKYVSLNDLPAVDLLIRTGGDFRISNFLLWQAAYAELY
FTDTLWPEFTVEEFDHALNVFS
Ligand information
Ligand IDM2E
InChIInChI=1S/C12H14ClNO2/c13-10-5-3-9(4-6-10)12(16)14-7-1-2-11(15)8-14/h3-6,11,15H,1-2,7-8H2/t11-/m0/s1
InChIKeyADLNHOSFBJIEBO-NSHDSACASA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH]1CCCN(C1)C(=O)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N2CCC[C@@H](C2)O)Cl
CACTVS 3.385O[C@H]1CCCN(C1)C(=O)c2ccc(Cl)cc2
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N2CCCC(C2)O)Cl
FormulaC12 H14 Cl N O2
Name(4-chlorophenyl)-[(3~{S})-3-oxidanylpiperidin-1-yl]methanone
ChEMBL
DrugBank
ZINC
PDB chain6szg Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6szg Cocktailed fragment screening by X-ray crystallography of the antibacterial target undecaprenyl pyrophosphate synthase from Acinetobacter baumannii.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		M27 K49 L52 A71 L90 L91 T94 Q98
Binding residue
(residue number reindexed from 1)		M10 K32 L35 A54 L73 L74 T77 Q81
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.31: ditrans,polycis-undecaprenyl-diphosphate synthase [(2E,6E)-farnesyl- diphosphate specific].
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0002094 polyprenyltransferase activity
GO:0008834 di-trans,poly-cis-undecaprenyl-diphosphate synthase activity
GO:0016740 transferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
GO:0046872 metal ion binding
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0016094 polyprenol biosynthetic process
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6szg, PDBe:6szg, PDBj:6szg
PDBsum6szg
PubMed31929185
UniProtV5VCK8

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