Structure of PDB 4h3a Chain A Binding Site BS01

Receptor Information
>4h3a Chain A (length=208) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEA
LTLYAFLFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALT
AGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHV
CMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEG
ALNAFANR
Ligand information
Ligand ID0YY
InChIInChI=1S/C18H24O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,13,20H,2-7,12H2,1H3,(H,21,22)/b17-13-
InChIKeyLOLDLWKHRAJWHI-LGMDPLHJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCCCCCCOc1ccc(cc1)C(=O)C=C(C(=O)O)O
CACTVS 3.370CCCCCCCCOc1ccc(cc1)C(=O)\C=C(O)\C(O)=O
OpenEye OEToolkits 1.7.6CCCCCCCCOc1ccc(cc1)C(=O)/C=C(/C(=O)O)\O
CACTVS 3.370CCCCCCCCOc1ccc(cc1)C(=O)C=C(O)C(O)=O
ACDLabs 12.01O=C(O)C(\O)=C\C(=O)c1ccc(OCCCCCCCC)cc1
FormulaC18 H24 O5
Name(2Z)-2-hydroxy-4-[4-(octyloxy)phenyl]-4-oxobut-2-enoic acid
ChEMBLCHEMBL2063259
DrugBank
ZINCZINC000101516214
PDB chain4h3a Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4h3a Antibacterial drug leads targeting isoprenoid biosynthesis.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		A47 V50 R51 E96 S99 L100 H103
Binding residue
(residue number reindexed from 1)		A33 V36 R37 E65 S68 L69 H72
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.29,IC50=0.51uM
Enzymatic activity
Catalytic site (original residue number in PDB) D26 H43 L137
Catalytic site (residue number reindexed from 1) D12 H29 L106
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:4h3a, PDBe:4h3a, PDBj:4h3a
PDBsum4h3a
PubMed23248302
UniProtP60472|UPPS_ECOLI Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) (Gene Name=ispU)

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