Structure of PDB 2pg0 Chain B Binding Site BS01

Receptor Information
>2pg0 Chain B (length=377) Species: 235909 (Geobacillus kaustophilus HTA426) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RYLREEHHMFRAAFRKFLEKEAYPHYNDWEKRGIIPRSFWAKMGENGFLC
PWVDEKYGGLNADFAYSVVINEELEKVGSSLVGIGLHNDIVTPYIASYGT
EEQKQKWLPKCVTGELITAIAMTEPGAGSDLANISTTAVKDGDYYIVNGQ
KTFITNGIHADLIVVACKTDPQAKPPHRGISLLVVERDTPGFTRGRKLEK
VGLHAQDTAELFFQDAKVPAYNLLGEEGKGFYYLMEKLQQERLVVAIAAQ
TAAEVMFSLTKQYVKQRTAFGKRVSEFQTVQFRLAEMATEIALGRTFVDR
VIEEHMAGKQIVTEVSMAKWWITEMAKRVAAEAMQLHGGYGYMEEYEIAR
RYRDIPVSAIYAGTNEMMKTIIARQLD
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 chain2pg0 Chain A Residue 401 [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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PDB2pg0 Crystal structure of acyl-CoA dehydrogenase from G. kaustophilus
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R274 F284 Q342 L343 G346
Binding residue
(residue number reindexed from 1)		R267 F277 Q335 L336 G339
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) M129 T130 E248 A369 R381
Catalytic site (residue number reindexed from 1) M122 T123 E241 A362 R374
Enzyme Commision number 1.3.99.3: Transferred entry: 1.3.8.7, 1.3.8.8 and 1.3.8.9.
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:2pg0, PDBe:2pg0, PDBj:2pg0
PDBsum2pg0
PubMed
UniProtQ5L0D5

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