Structure of PDB 4h4e Chain A Binding Site BS02

Receptor Information
>4h4e Chain A (length=309) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQILLANPRGFCAGVDRAISIVENALAIYGAPIYVRHEVVHNRYVVDSLR
ERGAIFIEQISEVPDGAILIFSAHGVSQAVRNEAKSRDLTVFDATCPLVT
KVHMEVARASRRGEESILIGHAGHPEVEGTMGQYSNPEGGMYLVESPDDV
WKLTVKNEEKLSFMTQTTLSVDDTSDVIDALRKRFPKIVGPRKDDICYAT
TNRQEAVRALAEQAEVVLVVGSKNSSNSNRLAELAQRMGKRAFLIDDAKD
IQEEWVKEVKCVGVTAGASAPDILVQNVVARLQQLGGGEAIPLEGREENI
VFEVPKELR
Ligand information
Ligand ID10G
InChIInChI=1S/C5H12O7P2S/c1-5(4-15)2-3-11-14(9,10)12-13(6,7)8/h2,15H,3-4H2,1H3,(H,9,10)(H2,6,7,8)/b5-2+
InChIKeyYSUKJHNOIKPIFM-GORDUTHDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=CCOP(=O)(O)OP(=O)(O)O)CS
CACTVS 3.370C\C(CS)=C/CO[P](O)(=O)O[P](O)(O)=O
CACTVS 3.370CC(CS)=CCO[P](O)(=O)O[P](O)(O)=O
ACDLabs 12.01O=P(OP(=O)(OC/C=C(\C)CS)O)(O)O
OpenEye OEToolkits 1.7.6C/C(=C\COP(=O)(O)OP(=O)(O)O)/CS
FormulaC5 H12 O7 P2 S
Name(2E)-3-methyl-4-sulfanylbut-2-en-1-yl trihydrogen diphosphate
ChEMBL
DrugBank
ZINCZINC000098207909
PDB chain4h4e Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4h4e Structures of Fluoro, Amino, and Thiol Inhibitors Bound to the [Fe(4) S(4) ] Protein IspH.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		V40 H41 A73 H74 H124 S225 S226 N227 S269
Binding residue
(residue number reindexed from 1)		V40 H41 A73 H74 H124 S225 S226 N227 S269
Annotation score3
Binding affinityMOAD: ic50=0.21uM
PDBbind-CN: -logKd/Ki=6.68,IC50=0.21uM
Enzymatic activity
Enzyme Commision number 1.17.7.4: 4-hydroxy-3-methylbut-2-enyl diphosphate reductase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0042380 hydroxymethylbutenyl pyrophosphate reductase activity
GO:0046872 metal ion binding
GO:0051538 3 iron, 4 sulfur cluster binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0051745 4-hydroxy-3-methylbut-2-enyl diphosphate reductase activity
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0016114 terpenoid biosynthetic process
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
GO:0050992 dimethylallyl diphosphate biosynthetic process
Cellular Component
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:4h4e, PDBe:4h4e, PDBj:4h4e
PDBsum4h4e
PubMed23307751
UniProtP62623|ISPH_ECOLI 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (Gene Name=ispH)

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