Structure of PDB 2e9a Chain A Binding Site BS02

Receptor Information
>2e9a Chain A (length=218) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIE
ALTLYAFSSVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQE
RIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQI
DEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWP
DFDEQDFEGALNAFANRE
Ligand information
Ligand IDB28
InChIInChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
InChIKeyMPBUFKZCEBTBSK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(Cc1cccc(c1)c2ccc(cc2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)C(O)(P(=O)(O)O)Cc1cccc(c1)c3ccc(c2ccccc2)cc3
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2ccc(cc2)c3cccc(c3)CC(O)(P(=O)(O)O)P(=O)(O)O
FormulaC20 H20 O7 P2
Name(1-HYDROXY-1-PHOSPHONO-2-[1,1';
4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID;
[1-HYDROXY-2-(1,1':4',1''-TERPHENYL-3-YL)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
ChEMBLCHEMBL262616
DrugBankDB07409
ZINC
PDB chain2e9a Chain A Residue 702 [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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PDB2e9a Bisphosphonates target multiple sites in both cis- and trans-prenyltransferases
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A40 H43 A69 S71 M86 F89
Binding residue
(residue number reindexed from 1)		A27 H30 A56 S58 M64 F67
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.04,IC50=0.91uM
Enzymatic activity
Catalytic site (original residue number in PDB) D26 H43 L137
Catalytic site (residue number reindexed from 1) D13 H30 L115
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:2e9a, PDBe:2e9a, PDBj:2e9a
PDBsum2e9a
PubMed17535895
UniProtP60472|UPPS_ECOLI Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) (Gene Name=ispU)

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