Structure of PDB 2a1t Chain S Binding Site BS01

Receptor Information
>2a1t Chain S (length=239) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELRVLVAVKRVIDYAVKIRVKPDRTGVVTDGVKHSMNPFCEIAVEEAVRL
KEKKLVKEVIAVSCGPAQCQETIRTALAMGADRGIHVEVPPAEAERLGPL
QVARVLAKLAEKEKVDLVLLGKQAIDDDCNQTGQMTAGFLDWPQGTFASQ
VTLEGDKLKVERAIDGGLETLRLKLPAVVTADLRLNEPRYATLPNIMKAK
KKKIEVIKPGDLGVDLTSKLSVISVEDPPTTEDLVAKLK
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 chain2a1t Chain S Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2a1t Stabilization of Non-productive Conformations Underpins Rapid Electron Transfer to Electron-transferring Flavoprotein
Resolution2.8 Å
Binding residue
(original residue number in PDB)		A9 K11 C42 C66 V104 L122 G123 Q125 A126 D129 C131 N132 T134
Binding residue
(residue number reindexed from 1)		A7 K9 C40 C64 V102 L120 G121 Q123 A124 D127 C129 N130 T132
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0009055 electron transfer activity
Biological Process
GO:0009063 amino acid catabolic process
GO:0022904 respiratory electron transport chain
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0045251 electron transfer flavoprotein complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2a1t, PDBe:2a1t, PDBj:2a1t
PDBsum2a1t
PubMed15975918
UniProtP38117|ETFB_HUMAN Electron transfer flavoprotein subunit beta (Gene Name=ETFB)

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