Structure of PDB 3urk Chain B Binding Site BS02

Receptor Information
>3urk 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 ID0CG
InChIInChI=1S/C3H6O7P2/c1-2-3-9-12(7,8)10-11(4,5)6/h1H,3H2,(H,7,8)(H2,4,5,6)
InChIKeyCEUAGVILADDFJF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C#CCOP(=O)(O)OP(=O)(O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(OCC#C)O
CACTVS 3.370O[P](O)(=O)O[P](O)(=O)OCC#C
FormulaC3 H6 O7 P2
Nameprop-2-yn-1-yl trihydrogen diphosphate
ChEMBLCHEMBL2251809
DrugBank
ZINCZINC000098207788
PDB chain3urk Chain B Residue 318 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3urk Discovery of acetylene hydratase activity of the iron-sulphur protein IspH.
Resolution1.5 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 score2
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:3urk, PDBe:3urk, PDBj:3urk
PDBsum3urk
PubMed22948824
UniProtP62623|ISPH_ECOLI 4-hydroxy-3-methylbut-2-enyl diphosphate reductase (Gene Name=ispH)

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