Structure of PDB 4h2j Chain A Binding Site BS01

Receptor Information
>4h2j Chain A (length=217) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGI
EALTLYAFSSELMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQER
IRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQID
EEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPD
FDEQDFEGALNAFANRE
Ligand information
Ligand ID0YU
InChIInChI=1S/C26H21N7O4/c34-25(31-19-6-1-16(2-7-19)23-27-11-12-28-23)18-5-10-21(22(15-18)33(36)37)26(35)32-20-8-3-17(4-9-20)24-29-13-14-30-24/h1-10,13-15H,11-12H2,(H,27,28)(H,29,30)(H,31,34)(H,32,35)
InChIKeyOPTOKWNMZJTIEO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370[O-][N+](=O)c1cc(ccc1C(=O)Nc2ccc(cc2)c3[nH]ccn3)C(=O)Nc4ccc(cc4)C5=NCCN5
OpenEye OEToolkits 1.7.6c1cc(ccc1c2[nH]ccn2)NC(=O)c3ccc(cc3[N+](=O)[O-])C(=O)Nc4ccc(cc4)C5=NCCN5
ACDLabs 12.01[O-][N+](=O)c3c(C(=O)Nc2ccc(c1nccn1)cc2)ccc(c3)C(=O)Nc5ccc(C4=NCCN4)cc5
FormulaC26 H21 N7 O4
NameN~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-(1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxamide
ChEMBL
DrugBank
ZINCZINC000095920743
PDB chain4h2j Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4h2j Antibacterial drug leads targeting isoprenoid biosynthesis.
Resolution1.81 Å
Binding residue
(original residue number in PDB)		K44 A47 V50 R51 V54 S55 F89 A92 L93 E96 S99 L100 H103
Binding residue
(residue number reindexed from 1)		K32 A35 V38 R39 V42 S43 F66 A69 L70 E73 S76 L77 H80
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.32,IC50=4.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) D26 H43 L137
Catalytic site (residue number reindexed from 1) D14 H31 L114
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:4h2j, PDBe:4h2j, PDBj:4h2j
PDBsum4h2j
PubMed23248302
UniProtP60472|UPPS_ECOLI Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) (Gene Name=ispU)

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