Structure of PDB 4h3c Chain A Binding Site BS01

Receptor Information
>4h3c Chain A (length=210) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEA
LTLYAFMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEA
LTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQ
HVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDF
EGALNAFANR
Ligand information
Ligand ID0YZ
InChIInChI=1S/C20H28O5/c1-2-3-4-5-6-7-8-9-13-25-17-12-10-11-16(14-17)18(21)15-19(22)20(23)24/h10-12,14-15,22H,2-9,13H2,1H3,(H,23,24)/b19-15-
InChIKeyQHFZPXDAWCLNPO-CYVLTUHYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCCCCCCCCCOc1cccc(c1)C(=O)C=C(O)C(O)=O
OpenEye OEToolkits 1.7.6CCCCCCCCCCOc1cccc(c1)C(=O)C=C(C(=O)O)O
ACDLabs 12.01O=C(O)C(\O)=C\C(=O)c1cc(OCCCCCCCCCC)ccc1
OpenEye OEToolkits 1.7.6CCCCCCCCCCOc1cccc(c1)C(=O)/C=C(/C(=O)O)\O
CACTVS 3.370CCCCCCCCCCOc1cccc(c1)C(=O)\C=C(O)\C(O)=O
FormulaC20 H28 O5
Name(2Z)-4-[3-(decyloxy)phenyl]-2-hydroxy-4-oxobut-2-enoic acid
ChEMBLCHEMBL2063258
DrugBank
ZINCZINC000101516206
PDB chain4h3c 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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PDB4h3c Antibacterial drug leads targeting isoprenoid biosynthesis.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		S55 A58 E96 H103 I141
Binding residue
(residue number reindexed from 1)		S41 A44 E67 H74 I112
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.72,IC50=1.9uM
Enzymatic activity
Catalytic site (original residue number in PDB) D26 H43 L137
Catalytic site (residue number reindexed from 1) D12 H29 L108
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:4h3c, PDBe:4h3c, PDBj:4h3c
PDBsum4h3c
PubMed23248302
UniProtP60472|UPPS_ECOLI Ditrans,polycis-undecaprenyl-diphosphate synthase ((2E,6E)-farnesyl-diphosphate specific) (Gene Name=ispU)

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