Structure of PDB 4h4c Chain B Binding Site BS02

Receptor Information
>4h4c Chain B (length=310) 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
VFEVPKELRV
Ligand information
Ligand ID10D
InChIInChI=1S/C5H11FO7P2/c1-5(4-6)2-3-12-15(10,11)13-14(7,8)9/h2H,3-4H2,1H3,(H,10,11)(H2,7,8,9)/b5-2+
InChIKeyOAODEACEICJXDG-GORDUTHDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(CF)=CCO[P](O)(=O)O[P](O)(O)=O
CACTVS 3.370C\C(CF)=C/CO[P](O)(=O)O[P](O)(O)=O
ACDLabs 12.01O=P(O)(O)OP(=O)(OC\C=C(/C)CF)O
OpenEye OEToolkits 1.7.6C/C(=C\COP(=O)(O)OP(=O)(O)O)/CF
OpenEye OEToolkits 1.7.6CC(=CCOP(=O)(O)OP(=O)(O)O)CF
FormulaC5 H11 F O7 P2
Name(2E)-4-fluoro-3-methylbut-2-en-1-yl trihydrogen diphosphate
ChEMBL
DrugBank
ZINCZINC000013524840
PDB chain4h4c Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4h4c Structures of Fluoro, Amino, and Thiol Inhibitors Bound to the [Fe(4) S(4) ] Protein IspH.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V40 H41 H74 H124 T168 S225 S226 N227 S269
Binding residue
(residue number reindexed from 1)		V40 H41 H74 H124 T168 S225 S226 N227 S269
Annotation score3
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:4h4c, PDBe:4h4c, PDBj:4h4c
PDBsum4h4c
PubMed23307751
UniProtP62623|ISPH_ECOLI 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (Gene Name=ispH)

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