Structure of PDB 1o96 Chain A Binding Site BS01

Receptor Information

>1o96 Chain A (length=261) Species: 17 (Methylophilus methylotrophus)

MKILVAVKQTAALEEDFEIRDGMDVDEDFMMYDLNEWDDFSLEEAMKIKE
SSDTDVEVVVVSVGPDRVDESLRKCLAKGADRAVRVWDDAAEGSDAIVVG
RILTEVIKKEAPDMVFAGVQSSDQAYASTGISVASYLNWPHAAVVADLQY
KPGDNKAVIRRELEGGMLQEVEINCPAVLTIQLGINKPRYASLRGIKQAA
TKPIEEVSLADIGLSANDVGAAQSMSRVRRMYIPEKGRATMIEGTISEQA
AKIIQIINEFK

Ligand information

• Ligand ID: AMP
• InChI: InChI=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
• InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
• Formula: C10 H14 N5 O7 P
• Name: ADENOSINE MONOPHOSPHATE
• ChEMBL: CHEMBL752
• DrugBank: DB00131
• ZINC: ZINC000003860156
• PDB chain: 1o96 Chain A Residue 1263

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1o96 Extensive Conformational Sampling in a Ternary Electron Transfer Complex.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): A6 V7 K8 D39 V64 V100 A118 G119 Q121 S122 Y127 A128 T130
• Binding residue (residue number reindexed from 1): A6 V7 K8 D38 V63 V99 A117 G118 Q120 S121 Y126 A127 T129
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0009055 electron transfer activity

External links

• PDB: RCSB:1o96, PDBe:1o96, PDBj:1o96
• PDBsum: 1o96
• PubMed: 12567183
• UniProt: P53570|ETFB_METME Electron transfer flavoprotein subunit beta (Gene Name=etfB)