Structure of PDB 6p8c Chain B Binding Site BS01

Receptor Information
>6p8c Chain B (length=216) Species: 187420 (Methanothermobacter thermautotrophicus str. Delta H) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRPYVILNAAMTLDGKIATATGSSEISGEEDLRRVHELRRECDAIMVGIN
TVLADDPRLTVHRVDAAPGDNPVRVVVDSMARTPPHFRVLNDEAPTVIGV
SESAPPERVAELRKRAEVVVAGTRRVDLHLLLERLHGMGIERLMLEGGST
LNYSMLTGGLVDEVRVCIAPMIVGGRDARTLVDGEGIDEMADAIRLELKR
SYTLGEDLIVEYTVKG
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 chain6p8c Chain B Residue 302 [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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PDB6p8c The Crystal Structure of 2,5-diamino-6-(ribosylamino)-4(3H)-pyrimidinone 5'-phosphate reductase (MthRED) from Methanothermobacter thermautotrophicus
Resolution2.07 Å
Binding residue
(original residue number in PDB)		A9 A10 I17 G48 I49 N50 T51 D55 V77 S79 R82 R125 V126 E146 G148 S149 T150 L151 S154 R179
Binding residue
(residue number reindexed from 1)		A9 A10 I17 G48 I49 N50 T51 D55 V77 S79 R82 R125 V126 E146 G148 S149 T150 L151 S154 R179
Annotation score4
Enzymatic activity
Enzyme Commision number 1.1.1.302: 2,5-diamino-6-(ribosylamino)-4(3H)-pyrimidinone 5'-phosphate reductase.
Gene Ontology
Molecular Function
GO:0008703 5-amino-6-(5-phosphoribosylamino)uracil reductase activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
Biological Process
GO:0009231 riboflavin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6p8c, PDBe:6p8c, PDBj:6p8c
PDBsum6p8c
PubMed
UniProtO26337|RIB7_METTH 2,5-diamino-6-ribosylamino-4(3H)-pyrimidinone 5'-phosphate reductase (Gene Name=MTH_235)

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