Structure of PDB 1lua Chain A Binding Site BS01

Receptor Information
>1lua Chain A (length=287) Species: 272630 (Methylorubrum extorquens AM1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKKLLFQFDTDATPSVFDVVVGYDGGADHITGYGNVTPDNVGAYVDGTIY
TRGGKEKQSTAIFVGGGDMAAGERVFEAVKKRFFGPFRVSCMLDSNGSNT
TAAAGVALVVKAAGGSVKGKKAVVLAGTGPVGMRSAALLAGEGAEVVLCG
RKLDKAQAAADSVNKRFKVNVTAAETADDASRAEAVKGAHFVFTAGAIGL
ELLPQAAWQNESSIEIVADYNAQPPLGIGGIDATDKGKEYGGKRAFGALG
IGGLKLKLHRACIAKLFESSEGVFDAEEIYKLAKEMA
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 chain1lua Chain A Residue 456 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1lua Structure of methylene-tetrahydromethanopterin dehydrogenase from methylobacterium extorquens AM1.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N97 T102 A127 T129 G130 P131 V132 R152 K156 G197 A198 I199 L201 Y221 K256
Binding residue
(residue number reindexed from 1)		N96 T101 A126 T128 G129 P130 V131 R151 K155 G196 A197 I198 L200 Y220 K255
Annotation score4
Enzymatic activity
Enzyme Commision number 1.5.1.-
1.5.1.5: methylenetetrahydrofolate dehydrogenase (NADP(+)).
Gene Ontology
Molecular Function
GO:0004488 methylenetetrahydrofolate dehydrogenase (NADP+) activity
GO:0016491 oxidoreductase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0046294 formaldehyde catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1lua, PDBe:1lua, PDBj:1lua
PDBsum1lua
PubMed12176390
UniProtP55818|MTDA_METEA Bifunctional protein MdtA (Gene Name=mtdA)

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