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Target
4-hydroxy-3-methylbut-2-enyl diphosphate reductase
Ligand
BDBM228817
Substrate
n/a
Meas. Tech.
In Silico Screening
Ki
500±0.0 nM
Citation
 O'Dowd, B; Williams, S; Wang, H; No, JH; Rao, G; Wang, W; McCammon, JA; Cramer, SP; Oldfield, E Spectroscopic and Computational Investigations of Ligand Binding to IspH: Discovery of Non-diphosphate Inhibitors. Chembiochem 18:914-920 (2017) [PubMed]  Article 
Target
Name:
4-hydroxy-3-methylbut-2-enyl diphosphate reductase
Synonyms:
(E)-1-hydroxy-2-methyl-but-2-enyl 4-diphosphate reductase (IspH) | ISPH_PSEAE | ispH | lytB
Type:
Enzyme
Mol. Mass.:
34755.00
Organism:
Pseudomonas aeruginosa
Description:
Q9HVM7
Residue:
314
Sequence:
MQIKLANPRGFCAGVDRAIEIVNRALDVFGPPIYVRHEVVHNKFVVDNLRQRGAIFVEELDQVPNNVIVIFSAHGVSQAVRKEAEGRGLKVFDATCPLVTKVHMEVVRYSRDGHECVLIGHEGHPEVEGTMGQYDASNGGAIYLVEDEADVAALEVRKPEALHYVTQTTLSMDDTSKVIDALRAKFPQIQGPRKNDICYATQNRQDAVKELADQCDMVLVVGSPNSSNSNRLRELAERMGTPAYLIDGAEDMQRGWFDGVRRIGITAGASAPEVLVRGVIAQLREWGASEEQELEGREENITFSMPKELRVKAL
  
Inhibitor
Name:
BDBM228817
Synonyms:
IspH inhibitor, 8
Type:
Small organic molecule
Emp. Form.:
C17H21N5O3
Mol. Mass.:
343.3803
SMILES:
CCN1CCN2C(C1)C1(Cc3cc(N)ccc23)C(=O)NC(=O)NC1=O
Structure:
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