Structure of PDB 3drw Chain A Binding Site BS01

Receptor Information
>3drw Chain A (length=460) Species: 53953 (Pyrococcus horikoshii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGRENLYFQGMIPEHLSIYTAYNANIAAIVKLNQETIQNLINAFDPDEVK
RRIEEYPREINEPIDFVARLVHTLKLGKPAAVPLVNEKMNEWFDKTFRYE
EERLGGQAGIIANTLAGLKIRKVIAYTPFLPKRLAELFKKGVLYPVVENG
ELQFKPIQEAYREGDPLKINRIFEFRKGLKFKLGDETIEIPNSGRFIVSA
RFESISRIETREDIKPFLGEIGKEVDGAIFSGYQGLRTKYSDGKDANYYL
RRAKEDIIEFKEKDVKIHVEFASVQDRKLRKKIITNILPFVDSVGIDEAE
IAQILSVLGYRELADRIFTYNRLEDSILGGMIILDELNFEILQVHTTYYL
MYITHRDNPLSEEELAKSLEFGTTLAAARASLGDIRGPDDYKVGLKVPFN
ERSEYVKLRFEEAKSRLRMREYKVVVIPTRLVQNPVLTVGLGDTISAGAF
LTYLEFLKRH
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3drw Chain A Residue 1484 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3drw ADP-dependent 6-phosphofructokinase from Pyrococcus horikoshii OT3: structure determination and biochemical characterization of PH1645.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T336 L421 V422 L431 I435
Binding residue
(residue number reindexed from 1)		T346 L431 V432 L441 I445
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.1.146: ADP-specific phosphofructokinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0008443 phosphofructokinase activity
GO:0016301 kinase activity
GO:0016773 phosphotransferase activity, alcohol group as acceptor
GO:0043844 ADP-specific phosphofructokinase activity
GO:0046872 metal ion binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006000 fructose metabolic process
GO:0006096 glycolytic process
GO:0016310 phosphorylation
GO:0046835 carbohydrate phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3drw, PDBe:3drw, PDBj:3drw
PDBsum3drw
PubMed19553681
UniProtO59355|K6PF_PYRHO ADP-specific phosphofructokinase (Gene Name=pfkC)

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