Structure of PDB 3iqe Chain B Binding Site BS01

Receptor Information
>3iqe Chain B (length=282) Species: 2320 (Methanopyrus kandleri) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVAKAIFIKCGNLGTSMMMDMLLDERADREDVEFRVVGTSVKMDPECVEA
AVEMALDIAEDFEPDFIVYGGPNPAAPGPSKAREMLADSEYPAVIIGDAP
GLKVKDEMEEQGLGYILVKPDAMLGARREFLDPVEMAIYNADLMKVLAAT
GVFRVVQEAFDELIEKAKEDEISENDLPKLVIDRNTLLEREEFENPYAMV
KAMAALEIAENVADVSVEGCFVEQDKERYVPIVASAHEMMRKAAELADEA
RELEKSNDAVLRTPHAPDGKVLSKRKFMEDPE
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 chain3iqe Chain B Residue 284 [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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PDB3iqe Structural basis of the hydride transfer mechanism in F(420)-dependent methylenetetrahydromethanopterin dehydrogenase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N13 M124 L125 A127 R128 R129 E130 M137 N141 C221 Y230
Binding residue
(residue number reindexed from 1)		N12 M123 L124 A126 R127 R128 E129 M136 N140 C220 Y229
Annotation score4
Enzymatic activity
Enzyme Commision number 1.5.98.1: methylenetetrahydromethanopterin dehydrogenase.
Gene Ontology
Molecular Function
GO:0008901 ferredoxin hydrogenase activity
GO:0016491 oxidoreductase activity
GO:0030268 methylenetetrahydromethanopterin dehydrogenase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0015948 methanogenesis
GO:0019386 methanogenesis, from carbon dioxide

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3iqe, PDBe:3iqe, PDBj:3iqe
PDBsum3iqe
PubMed19761261
UniProtP94951|MTD_METKA F420-dependent methylenetetrahydromethanopterin dehydrogenase (Gene Name=mtd)

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