Structure of PDB 4h2o Chain A Binding Site BS01

Receptor Information
>4h2o Chain A (length=206) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALT
LYAFSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSE
ALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKLQPDQIDEEMLNQHVCM
HELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGAL
NAFANR
Ligand information
Ligand ID0YW
InChIInChI=1S/C24H30N2O6/c1-2-3-4-5-6-7-8-9-15-32-20-12-10-11-18(16-20)23(27)25-22-14-13-19(26(30)31)17-21(22)24(28)29/h10-14,16-17H,2-9,15H2,1H3,(H,25,27)(H,28,29)
InChIKeyPZXIQAYPKSOMHD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01[O-][N+](=O)c1ccc(c(C(=O)O)c1)NC(=O)c2cc(OCCCCCCCCCC)ccc2
OpenEye OEToolkits 1.7.6CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(=O)O)[N+](=O)[O-]
CACTVS 3.370CCCCCCCCCCOc1cccc(c1)C(=O)Nc2ccc(cc2C(O)=O)[N+]([O-])=O
FormulaC24 H30 N2 O6
Name2-{[3-(decyloxy)benzoyl]amino}-5-nitrobenzoic acid
ChEMBL
DrugBank
ZINCZINC000098207899
PDB chain4h2o 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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PDB4h2o Antibacterial drug leads targeting isoprenoid biosynthesis.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		A47 R51 V54 S55 N59 F89 E96 L100 H103
Binding residue
(residue number reindexed from 1)		A31 R35 V38 S39 N43 F61 E68 L72 H75
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D26 H43 L137
Catalytic site (residue number reindexed from 1) D10 H27 L109
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:4h2o, PDBe:4h2o, PDBj:4h2o
PDBsum4h2o
PubMed23248302
UniProtP60472|UPPS_ECOLI Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) (Gene Name=ispU)

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