Structure of PDB 6tge Chain L Binding Site BS03

Receptor Information
>6tge Chain L (length=287) Species: 408 (Methylorubrum extorquens) [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 IDH4M
InChIInChI=1S/C31H45N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,33,34,35,45)/t13-,14+,17-,18+,19?,20+,22+,24-,25+,26+,30-/m0/s1
InChIKeyGBMIGEWJAPFSQI-UQXKJNEMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1NC2=C(N3CN([C@H](C)[C@@H]13)c4ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]5O[C@H](CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]5O)cc4)C(=O)NC(=N2)N
ACDLabs 12.01N1=C(N)NC(C2=C1NC(C3N2CN(C3C)c4ccc(cc4)CC(C(O)C(O)COC5OC(COP(=O)(O)OC(CCC(=O)O)C(=O)O)C(O)C5O)O)C)=O
CACTVS 3.385C[CH]1NC2=C(N3CN([CH](C)[CH]13)c4ccc(C[CH](O)[CH](O)[CH](O)CO[CH]5O[CH](CO[P](O)(=O)OC(CCC(O)=O)C(O)=O)[CH](O)[CH]5O)cc4)C(=O)NC(=N2)N
OpenEye OEToolkits 1.7.6CC1C2C(N(CN2C3=C(N1)N=C(NC3=O)N)c4ccc(cc4)CC(C(C(COC5C(C(C(O5)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O)C
OpenEye OEToolkits 1.7.6C[C@H]1[C@@H]2[C@H](N(CN2C3=C(N1)N=C(NC3=O)N)c4ccc(cc4)C[C@@H]([C@@H](C(CO[C@@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)OC(CCC(=O)O)C(=O)O)O)O)O)O)O)C
FormulaC31 H45 N6 O16 P
Name5,10-DIMETHYLENE TETRAHYDROMETHANOPTERIN
ChEMBL
DrugBank
ZINC
PDB chain6tge Chain L Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tge The Hydride Transfer Process in NADP-dependent Methylene-tetrahydromethanopterin Dehydrogenase.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		F18 D19 N97 G98 L250 G253 G254 K256
Binding residue
(residue number reindexed from 1)		F17 D18 N96 G97 L249 G252 G253 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:6tge, PDBe:6tge, PDBj:6tge
PDBsum6tge
PubMed32061937
UniProtP55818|MTDA_METEA Bifunctional protein MdtA (Gene Name=mtdA)

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