Structure of PDB 3sh0 Chain B Binding Site BS01

Receptor Information
>3sh0 Chain B (length=222) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGI
EALTLYAFSSAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNS
RLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQ
PDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTD
VLWPDFDEQDFEGALNAFANRE
Ligand information
Ligand IDSAX
InChIInChI=1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-15-23-17-14-12-13-16(20)18(17)19(21)22/h12-14,20H,2-11,15H2,1H3,(H,21,22)
InChIKeyHMYWVVRALHTQJQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCCCCCCCCCOc1cccc(c1C(=O)O)O
CACTVS 3.370CCCCCCCCCCCCOc1cccc(O)c1C(O)=O
ACDLabs 12.01O=C(O)c1c(O)cccc1OCCCCCCCCCCCC
FormulaC19 H30 O4
Name2-(dodecyloxy)-6-hydroxybenzoic acid
ChEMBLCHEMBL98784
DrugBank
ZINCZINC000038155534
PDB chain3sh0 Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sh0 Antibacterial drug leads targeting isoprenoid biosynthesis.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		A47 L85 M86 L88 E96 F116 A142 A143 N144
Binding residue
(residue number reindexed from 1)		A35 L67 M68 L70 E78 F98 A124 A125 N126
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.66,IC50=2.2uM
Enzymatic activity
Catalytic site (original residue number in PDB) D26 H43 L137
Catalytic site (residue number reindexed from 1) D14 H31 L119
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:3sh0, PDBe:3sh0, PDBj:3sh0
PDBsum3sh0
PubMed23248302
UniProtP60472|UPPS_ECOLI Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) (Gene Name=ispU)

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