Structure of PDB 1un9 Chain B Binding Site BS01

Receptor Information
>1un9 Chain B (length=537) Species: 546 (Citrobacter freundii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNN
VAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTG
EAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPR
GIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQ
ETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPE
TGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDM
KGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEF
QPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIA
SLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQG
ANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFD
AAQAGAERTCLSSKALGNMDPGAQALAMVFKALAESE
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain1un9 Chain B Residue 1551 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1un9 Crystal Structure of the Citrobacter Freundii Dihydroxyacetone Kinase Reveals an Eight-Stranded Alpha-Helical Barrel ATP-Binding Domain
Resolution3.1 Å
Binding residue
(original residue number in PDB)		D385 D387 T388 G430 S432 L435 G468 A470 T476 M477 I478 D533 G535
Binding residue
(residue number reindexed from 1)		D385 D387 T388 G430 S432 L435 G468 A470 T476 M477 I478 D520 G522
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.1.29: glycerone kinase.
Gene Ontology
Molecular Function
GO:0004371 glycerone kinase activity
GO:0005524 ATP binding
GO:0008289 lipid binding
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0006071 glycerol metabolic process
GO:0016310 phosphorylation
GO:0019563 glycerol catabolic process
GO:0019588 anaerobic glycerol catabolic 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:1un9, PDBe:1un9, PDBj:1un9
PDBsum1un9
PubMed12966101
UniProtP45510|DHAK_CITFR Dihydroxyacetone kinase (Gene Name=dhaK)

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