Structure of PDB 2dvl Chain A Binding Site BS01

Receptor Information
>2dvl Chain A (length=370) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTQEQRLVLDAVRRVAREVLYPLAPEYDRKAEYPWPQLKALAELGLLGMT
TPEEWGGVGLDSVTWALALEELAAADPSVAVIVSVTSGLPQYMLLRFGSE
AQKRRYLVPLARGEWIGAFCLTEPQAGSDAKSLRAEARRVKGGFVLNGVK
SWITSAGHAHLYVVMARTEKGISAFLVEKGTPGLSFGRPEEKMGLHAAHT
AEVRLEEVFVPEENLLGEEGRGLAYALAGLDSGRVGVAAQAVGIARGAFE
IAKAYAEEREQFGKKLKEHQAIAFKIADMHVKIAAARALVLEAARKKDRG
ERFTLEASAAKLFASAAAVEVTREAVQVLGGYGYHRDYRVERYYRDAKVT
EIYEGTSEIQRLVIARELYR
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 chain2dvl Chain A Residue 1001 [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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PDB2dvl Crystal structure of TT0160 from Thermus thermophilus HB8
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L123 T124 G129 S130 W154 I155 T156 T358 E360
Binding residue
(residue number reindexed from 1)		L121 T122 G127 S128 W152 I153 T154 T356 E358
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L123 T124 G235 E356 R368
Catalytic site (residue number reindexed from 1) L121 T122 G233 E354 R366
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:2dvl, PDBe:2dvl, PDBj:2dvl
PDBsum2dvl
PubMed
UniProtQ5SH14

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