Structure of PDB 3iqe Chain A Binding Site BS02

Receptor Information
>3iqe Chain A (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 IDF42
InChIInChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1
InChIKeyGEHSZWRGPHDXJO-NALJQGANSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](O[P](O)(=O)OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[CH](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.7.5C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)O[P@](=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
OpenEye OEToolkits 1.7.5CC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
CACTVS 3.385C[C@H](O[P](O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)C(OP(=O)(O)OCC(O)C(O)C(O)CN3c1c(ccc(O)c1)C=C2C3=NC(=O)NC2=O)C)CCC(=O)O
FormulaC29 H36 N5 O18 P
NameCOENZYME F420
ChEMBL
DrugBankDB03913
ZINCZINC000198210272
PDB chain3iqe Chain A Residue 285 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		G12 L14 M44 P73 D99 M124 F222
Binding residue
(residue number reindexed from 1)		G11 L13 M43 P72 D98 M123 F221
Annotation score1
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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