Structure of PDB 1x06 Chain A Binding Site BS02

Receptor Information
>1x06 Chain A (length=229) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNG
IEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIG
DTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEK
VQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAY
AELYFTDVLWPDFDEQDFEGALNAFANRE
Ligand information
Ligand IDFPS
InChIInChI=1S/C15H28O6P2S/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-24-23(19,20)21-22(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+
InChIKeyMYMLCRQRXFRQGP-YFVJMOTDSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OP(=O)(O)O)SC/C=C(/CC/C=C(\C)CC\C=C(/C)C)C
OpenEye OEToolkits 1.7.5CC(=CCC/C(=C/CC/C(=C/CS[P@@](=O)(O)OP(=O)(O)O)/C)/C)C
CACTVS 3.385CC(C)=CCCC(C)=CCCC(C)=CCS[P](O)(=O)O[P](O)(O)=O
CACTVS 3.385CC(C)=CCC/C(C)=C/CCC(/C)=C/CS[P](O)(=O)O[P](O)(O)=O
OpenEye OEToolkits 1.7.5CC(=CCCC(=CCCC(=CCSP(=O)(O)OP(=O)(O)O)C)C)C
FormulaC15 H28 O6 P2 S
NameS-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10-TRIENYL] TRIHYDROGEN THIODIPHOSPHATE;
FARNESYL THIOPYROPHOSPHATE
ChEMBL
DrugBankDB04695
ZINCZINC000012504468
PDB chain1x06 Chain A Residue 901 [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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PDB1x06 Crystal structures of undecaprenyl pyrophosphate synthase in complex with magnesium, isopentenyl pyrophosphate, and farnesyl thiopyrophosphate: roles of the metal ion and conserved residues in catalysis.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D26 G27 N28 G29 R30 R39 H43 V50 A69 R77
Binding residue
(residue number reindexed from 1)		D15 G16 N17 G18 R19 R28 H32 V39 A58 R66
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D26 H43 L137
Catalytic site (residue number reindexed from 1) D15 H32 L126
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:1x06, PDBe:1x06, PDBj:1x06
PDBsum1x06
PubMed15788389
UniProtP60472|UPPS_ECOLI Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) (Gene Name=ispU)

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