Structure of PDB 2a1t Chain B Binding Site BS01

Receptor Information
>2a1t Chain B (length=387) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWEL
GLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPII
IAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYI
INGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIG
RKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVV
AAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELAR
MSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTE
YPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain2a1t Chain A Residue 399 [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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PDB2a1t Stabilization of Non-productive Conformations Underpins Rapid Electron Transfer to Electron-transferring Flavoprotein
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R281 T283 F284 H291 Q349 I350 G353
Binding residue
(residue number reindexed from 1)		R272 T274 F275 H282 Q340 I341 G344
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) V135 T136 T255 E376 R388
Catalytic site (residue number reindexed from 1) V126 T127 T246 E367 R379
Enzyme Commision number 1.3.8.7: medium-chain acyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0003995 acyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0042802 identical protein binding
GO:0050660 flavin adenine dinucleotide binding
GO:0070991 medium-chain fatty acyl-CoA dehydrogenase activity
Biological Process
GO:0001889 liver development
GO:0005978 glycogen biosynthetic process
GO:0006082 organic acid metabolic process
GO:0006111 regulation of gluconeogenesis
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0007507 heart development
GO:0009409 response to cold
GO:0009437 carnitine metabolic process
GO:0009791 post-embryonic development
GO:0019254 carnitine metabolic process, CoA-linked
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
GO:0042594 response to starvation
GO:0045329 carnitine biosynthetic process
GO:0051791 medium-chain fatty acid metabolic process
GO:0051793 medium-chain fatty acid catabolic process
GO:0055007 cardiac muscle cell differentiation
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0030424 axon
GO:0031966 mitochondrial membrane

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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
UniProtP11310|ACADM_HUMAN Medium-chain specific acyl-CoA dehydrogenase, mitochondrial (Gene Name=ACADM)

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