Structure of PDB 2e9d Chain B Binding Site BS01

Receptor Information
>2e9d Chain B (length=217) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALT
LYAFSSSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRK
SEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEM
LNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDE
QDFEGALNAFANRERRF
Ligand information
Ligand IDB76
InChIInChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)
InChIKeyNWIARQRYIRVYCM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(COc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](O)(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cccc(c2)c3cccc(c3)OCC(O)(P(=O)(O)O)P(=O)(O)O
ACDLabs 10.04O=P(O)(O)C(O)(COc1cc(ccc1)c3cccc(c2ccccc2)c3)P(=O)(O)O
FormulaC20 H20 O8 P2
Name[1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID)
ChEMBLCHEMBL260880
DrugBankDB07426
ZINCZINC000016051964
PDB chain2e9d Chain B Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2e9d Bisphosphonates target multiple sites in both cis- and trans-prenyltransferases
Resolution2.5 Å
Binding residue
(original residue number in PDB)		V54 S55 E96 L100 H103
Binding residue
(residue number reindexed from 1)		V38 S39 E70 L74 H77
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D26 H43 L137
Catalytic site (residue number reindexed from 1) D10 H27 L111
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:2e9d, PDBe:2e9d, PDBj:2e9d
PDBsum2e9d
PubMed17535895
UniProtP60472|UPPS_ECOLI Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) (Gene Name=ispU)

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