Structure of PDB 3lfz Chain A Binding Site BS01

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 281 [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)		R37 I51 T53 M55 D56 E91 V94 I95 V115 G116 R180
Binding residue
(residue number reindexed from 1)		R37 I51 T53 M55 D56 E91 V94 I95 V115 G116 R180
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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