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Structure of PDB 3cls Chain C Binding Site BS01

Receptor Information
>3cls Chain C (length=254) Species: 17 (Methylophilus methylotrophus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKILVAVKQTAALEEDFEIREDGMDVDEDFMMYDLNEWDDFSLEEAMKIK
ESSDTDVEVVVVSVGPDRVDESLRKCLAKGADRAVRVWDDAAEGSDAIVV
GRILTEVIKKEAPDMVFAGVQSSDQAYASTGISVASYLNWPHAAVVADLQ
YKPGDNKAVIRRELEGGMLQEVEINCPAVLTIQLGINKPRYASTKPIEEV
SLADIGLSANDVGAAQSMSRVRRMYIPEKGRATMIEGTISEQAAKIIQII
NEFK
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3cls Chain C Residue 1262 [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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PDB3cls Probing the dynamic interface between trimethylamine dehydrogenase (TMADH) and electron transferring flavoprotein (ETF) in the TMADH-2ETF complex: role of the Arg-alpha237 (ETF) and Tyr-442 (TMADH) residue pair.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		A6 V7 K8 D39 S63 V64 V100 A118 G119 Q121 S122 Y127 A128 S129 T130
Binding residue
(residue number reindexed from 1)		A6 V7 K8 D39 S63 V64 V100 A118 G119 Q121 S122 Y127 A128 S129 T130
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0009055 electron transfer activity

View graph for
Molecular Function
External links
PDB RCSB:3cls, PDBe:3cls, PDBj:3cls
PDBsum3cls
PubMed18407658
UniProtP53570|ETFB_METME Electron transfer flavoprotein subunit beta (Gene Name=etfB)

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