Structure of PDB 3lfz Chain A Binding Site BS03

Receptor Information
>3lfz Chain A (length=280) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFVRVMKIAQNKKIVTVYPTTTIRKALMTMNENKYRRLPVVNAGNNKVVG
IITSMDIVDFMGGGSKYNLIREKHERNFLAAINEPVREIMEENVITLKEN
ADIDEAIETFLTKNVGGAPIVNDENQLISLITERDVIRALLDKIDENEVI
DDYITRDVIVATPGERLKDVARTMVRNGFRRLPVVSEGRLVGIITSTDFI
KLLGSDWAFNHMQTGNVREITNVRMEEIMKRDVITAKEGDKLKKIAEIMV
TNDIGALPVVDENLRIKGIITEKDVLKYFA
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3lfz Chain A Residue 283 [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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PDB3lfz The crystal structure of protein MJ1225 from Methanocaldococcus jannaschii shows strong conservation of key structural features seen in the eukaryal gamma-AMPK.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R134 R180 R181 I193 T195 T197 D198 V233 I234 G255
Binding residue
(residue number reindexed from 1)		R134 R180 R181 I193 T195 T197 D198 V233 I234 G255
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3lfz, PDBe:3lfz, PDBj:3lfz
PDBsum3lfz
PubMed20382158
UniProtQ58622|Y1225_METJA Uncharacterized protein MJ1225 (Gene Name=MJ1225)

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