Structure of PDB 7jlj Chain A Binding Site BS01

Receptor Information
>7jlj Chain A (length=236) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RYTKEDILKGEIPEHIAIIMDGNGRWAKKRSLPRIAGHHEGMKVVKRTTK
LANELGVKVLTLYAFKRPKMEVDFLMKLPEEFLNTYLPELVEENVQVRII
GDETALPAHTLRAIEKAVQDTAQNDGMILNFALNYGGRTEIVSAAKSLAE
KVKEGSLNIEDIDESLFSTYLMTESLQDPELLIRTSGEIRLSNFMLWQVA
YSEFVFTDVLWPDFKEDHFLQALGEFQQRGRRFGGI
Ligand information
Ligand ID53Q
InChIInChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+
InChIKeyGKIRPKYJQBWNGO-OCEACIFDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)CCOc1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccccc3
ACDLabs 12.01C(Oc1ccc(cc1)\C(=C(/c2ccccc2)Cl)c3ccccc3)CN(CC)CC
CACTVS 3.385CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3
OpenEye OEToolkits 2.0.7CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
CACTVS 3.385CCN(CC)CCOc1ccc(cc1)\C(=C(Cl)/c2ccccc2)c3ccccc3
FormulaC26 H28 Cl N O
NameClomifene;
1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene;
clomiphene
ChEMBLCHEMBL954
DrugBankDB06735
ZINCZINC000001530601
PDB chain7jlj Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7jlj Structural Insights into the Inhibition of Undecaprenyl Pyrophosphate Synthase from Gram-Positive Bacteria.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		M39 N42 V64 F84 L99 M100 P103 F155 L157 N158
Binding residue
(residue number reindexed from 1)		M20 N23 V45 F65 L75 M76 P79 F131 L133 N134
Annotation score1
Enzymatic activity
Enzyme Commision number 2.5.1.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004659 prenyltransferase 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:0030145 manganese ion binding
GO:0045547 dehydrodolichyl diphosphate synthase activity
GO:0046872 metal ion binding
Biological Process
GO:0016094 polyprenol biosynthetic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7jlj, PDBe:7jlj, PDBj:7jlj
PDBsum7jlj
PubMed34473495
UniProtO31751|ISPT_BACSU Isoprenyl transferase (Gene Name=uppS)

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