Structure of PDB 9azo Chain A Binding Site BS01

Receptor Information
>9azo Chain A (length=315) Species: 285 (Comamonas testosteroni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTIKVALAGAGAFGIKHLDGIKNIDGVEVVSLVGRRFDQTKEVADKYGIA
HVATDLAESLALPEVDAVILCTPTQMHAEQAIACMKAGKHVQVEIPLADA
LKDAQEVAELQKQTGLVAMVGHTRRFNPSHQWVHKKIEAGEFNIQQMDVQ
TYFFRRTNMNALGQARSWTDHLLWHHAAHTVDLFAYQAGSPIVKANAVQG
PIHKDLGIAMDMSIQLKAANGAICTLSLSFNNDGPLGTFFRYIGDTGTYL
ARYDDLYTGKDEKIDVSQVDVSMNGIELQDREFFAAIREGREPNSSVQQV
FNCYKVLHDLEQQLN
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 chain9azo Chain A Residue 402 [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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PDB9azo Characterization of lignin degrading enzyme PmdC, which catalyzes a key step in the synthesis of polymer precursor 2-pyrone-4,6-dicarboxylic acid (PDC).
Resolution2.34 Å
Binding residue
(original residue number in PDB)		G11 G13 A14 F15 G36 R37 C73 T74 T76 H79 E96 I97 N162 R168 W170 H177 H181
Binding residue
(residue number reindexed from 1)		G9 G11 A12 F13 G34 R35 C71 T72 T74 H77 E94 I95 N160 R166 W168 H175 H179
Annotation score4
External links