Structure of PDB 8qqt Chain B Binding Site BS01

Receptor Information
>8qqt Chain B (length=457) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPVPTGGDDPTKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKRIRLR
VPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVETVKRSEA
GMVTDPVTCSPDNTLAEVDAMCARFRISGLPVVDDTGELVGIITNRDMRF
EVDQSKPVSEVMTKAPLITAKEGVSAEAALGLLRRHKIEKLPIVDGHGKL
TGLITVKDFVKTEQFPLSTKDSDGRLLVGAAVGVGDDAWTRAMTLVDAGV
DVLIVDTAHAHNRGVLDMVSRLKQAVGERVDVVGGNVATRAAAAALVEAG
ADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACKPYGVPVIADGGL
QYSGDIAKALAAGASTAMLGSLLAGTAESPGELIFVNGKQFKSYYFQDDV
LSEDKLVPERVPFRGPLGTVIHQLTGGLRAAMGYTGSATIEQLQQAQFVQ
ITAAGLK
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 chain8qqt Chain B Residue 600 [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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PDB8qqt Mycobacterium smegmatis inosine monophosphate dehydrogenase (IMPDH) apo form
Resolution2.76 Å
Binding residue
(original residue number in PDB)		T155 N156 R157 D158 T174 I179 I199 E200 K201
Binding residue
(residue number reindexed from 1)		T144 N145 R146 D147 T163 I168 I188 E189 K190
Annotation score3
External links