Structure of PDB 8qqr Chain F Binding Site BS02

Receptor Information
>8qqr Chain F (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 IDG4P
InChIInChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
InChIKeyBUFLLCUFNHESEH-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O[P@@](O)(=O)O[P](O)(O)=O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3OP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O[P@](=O)(O)OP(=O)(O)O)O)N=C(NC2=O)N
FormulaC10 H17 N5 O17 P4
NameGUANOSINE-5',3'-TETRAPHOSPHATE;
guanosine tetraphosphate;
ppGpp
ChEMBL
DrugBankDB04022
ZINCZINC000008217069
PDB chain8qqr Chain F 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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PDB8qqr Mycobacterium smegmatis inosine monophosphate dehydrogenase (IMPDH) apo form
Resolution2.73 Å
Binding residue
(original residue number in PDB)		R83 C133 A134 R137 I138 S139 E200 K218
Binding residue
(residue number reindexed from 1)		R72 C122 A123 R126 I127 S128 E189 K207
Annotation score2
External links