Structure of PDB 8jsv Chain A Binding Site BS01

Receptor Information
>8jsv Chain A (length=195) Species: 44276 (Leptospira interrogans serovar Pomona) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRKITVLSFITLDGVMQAPGGPEEDTSGGFKYGGWTAPYEDEVSGKIMEK
QMKPADYLLGRKTFEIFASYWPEHADFWPGINDGTKYVMSKTVKKSDWKN
SVFLESLADIKKLKNSEGSDIQVWGSGELIQLLFKNDLVDELWLKIFPVT
LNTGKRLFGDGTIPAAFTLIESSVTPSGVIIANYKRAGEVKTGTV
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain8jsv Chain A Residue 303 [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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PDB8jsv Dihydrofolate reductase-like enzyme from Leptospira interrogans (selenomethionine derivative)
Resolution2.55 Å
Binding residue
(original residue number in PDB)		F9 M16 Q17 A18 P19 E24 D25 G60 R61 K62 T63 M89 S90 K91 T92 G125 S126 G127 E128 L129 L132 K155
Binding residue
(residue number reindexed from 1)		F9 M16 Q17 A18 P19 E24 D25 G60 R61 K62 T63 M89 S90 K91 T92 G125 S126 G127 E128 L129 L132 K155
Annotation score4
External links