Structure of PDB 8qqp Chain B Binding Site BS02

Receptor Information
>8qqp Chain B (length=464) 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
QYSGDIAKALAAGASTAMLGSLLAGTAESPGELIFVNGKQFKSYRRYFQD
DVLSEDKLVPEGIEGRVPFRGPLGTVIHQLTGGLRAAMGYTGSATIEQLQ
QAQFVQITAAGLKE
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[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=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain8qqp Chain B Residue 601 [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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PDB8qqp Mycobacterium smegmatis inosine monophosphate dehydrogenase (IMPDH) apo form
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R108 V114 V118 I138 S139 E200 K201 K218 D219
Binding residue
(residue number reindexed from 1)		R97 V103 V107 I127 S128 E189 K190 K207 D208
Annotation score2
External links