Structure of PDB 3sgx Chain A Binding Site BS01

Receptor Information
>3sgx Chain A (length=211) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALT
LYAFSSELMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKS
EALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEML
NQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQ
DFEGALNAFAN
Ligand information
Ligand ID0FW
InChIInChI=1S/C27H19NO6/c29-25(19-11-9-18(10-12-19)17-5-2-1-3-6-17)28-20-7-4-8-21(15-20)34-22-13-14-23(26(30)31)24(16-22)27(32)33/h1-16H,(H,28,29)(H,30,31)(H,32,33)
InChIKeyRUUIIXBPIYJULM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)c1ccc(Oc2cccc(NC(=O)c3ccc(cc3)c4ccccc4)c2)cc1C(O)=O
ACDLabs 12.01O=C(O)c4cc(Oc1cccc(c1)NC(=O)c3ccc(c2ccccc2)cc3)ccc4C(=O)O
OpenEye OEToolkits 1.7.2c1ccc(cc1)c2ccc(cc2)C(=O)Nc3cccc(c3)Oc4ccc(c(c4)C(=O)O)C(=O)O
FormulaC27 H19 N O6
Name4-{3-[(biphenyl-4-ylcarbonyl)amino]phenoxy}benzene-1,2-dicarboxylic acid
ChEMBLCHEMBL1462687
DrugBank
ZINCZINC000013152087
PDB chain3sgx Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sgx Antibacterial drug leads targeting isoprenoid biosynthesis.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		A47 V50 R51 V54 S55 A58 N59 W91 A92 E96 S99 L100 H103
Binding residue
(residue number reindexed from 1)		A31 V34 R35 V38 S39 A42 N43 W64 A65 E69 S72 L73 H76
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.49,IC50=3.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) D26 H43 L137
Catalytic site (residue number reindexed from 1) D10 H27 L110
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: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:0036094 small molecule binding
GO:0042803 protein homodimerization activity
GO:0045547 dehydrodolichyl diphosphate synthase activity
GO:0046872 metal ion binding
Biological Process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0016094 polyprenol biosynthetic process
GO:0043164 Gram-negative-bacterium-type cell wall biogenesis
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005737 cytoplasm
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:3sgx, PDBe:3sgx, PDBj:3sgx
PDBsum3sgx
PubMed23248302
UniProtP60472|UPPS_ECOLI Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) (Gene Name=ispU)

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