Structure of PDB 3ll9 Chain B Binding Site BS01

Receptor Information
>3ll9 Chain B (length=249) Species: 145262 (Methanothermobacter thermautotrophicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMIILKLGGSVITRKDSEEPAIDRDNLERIASEIGNASPSSLMIVHGAGS
FGHPFAGEYRIGSEIENEEDLRRRRFGFALTQNWVKKLNSHVCDALLAEG
IPAVSMQPSAFIRAHAGRISHADISLIRSYLEEGMVPVVYGDVVLDSDRR
LKFSVISGDQLINHFSLRLMPERVILGTDVDGVYTRNPKKHPDARLLDVI
GSLDGMVGKIRELLLLAEKGVESEIINAAVPGNIERALLGEEVRGTRIT
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3ll9 Chain B Residue 268 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ll9 X-ray structures of isopentenyl phosphate kinase.
Resolution2.148 Å
Binding residue
(original residue number in PDB)		G7 S9 T177 D178 V179 Y183 R185 N186 P187 K188 M220 K223
Binding residue
(residue number reindexed from 1)		G8 S10 T178 D179 V180 Y184 R186 N187 P188 K189 M206 K209
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.4.26: isopentenyl phosphate kinase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0102043 isopentenyl phosphate kinase activity
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0016310 phosphorylation
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:3ll9, PDBe:3ll9, PDBj:3ll9
PDBsum3ll9
PubMed20402538
UniProtO26153|IPK_METTH Isopentenyl phosphate kinase (Gene Name=MTH_47)

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