Structure of PDB 3u33 Chain K Binding Site BS01

Receptor Information
>3u33 Chain K (length=540) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHWQTHTVFNQPIPLNNSNLYLSDGALCEAVTREGAGWDSDFLASIGQQL
GTAESLELGRLANVNPPELLRYDAQGRRLDDVRFHPAWHLLMQALCTNRV
HNLAWEEDARSGAFVARAARFMLHAQVEAGSLCPITMTFAATPLLLQMLP
APFQDWTTPLLSDRYDSHLLPGGQKRGLLIGMGMTEKQGGSDVMSNTTRA
ERLEDGSYRLVGHKWFFSVPQSDAHLVLAQTAGGLSCFFVPRFLPDGQRN
AIRLERLKDKLGNRSNASCEVEFQDAIGWLLGLEGEGIRLILKMGGMTRF
DCALGSHAMMRRAFSLAIYHAHQRHVFGNPLIQQPLMRHVLSRMALQLEG
QTALLFRLARAWDRRADAKEALWARLFTPAAKFVICKRGMPFVAEAMEVL
GGIGYCEESELPRLYREMPVNSIWEGSGNIMCLDVLRVLNKQAGVYDLLS
EAFVEVKGQDRYFDRAVRRLQQQLRKPAEELGREITHQLFLLGCGAQMLK
YASPPMAQAWCQVMLDTRGGVRLSEQIQNDLLLRATGGVC
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 chain3u33 Chain K Residue 1000 [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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PDB3u33 Flavin-induced oligomerization in Escherichia coli adaptive response protein AidB.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		M182 M184 T185 G190 S191 F216 S218 G426 S427 N429 L433
Binding residue
(residue number reindexed from 1)		M182 M184 T185 G190 S191 F216 S218 G426 S427 N429 L433
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) M184 T185 T298 E425 R437
Catalytic site (residue number reindexed from 1) M184 T185 T298 E425 R437
Enzyme Commision number 1.3.99.-
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0005515 protein binding
GO:0008470 3-methylbutanoyl-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:0043565 sequence-specific DNA binding
Biological Process
GO:0006974 DNA damage response
GO:0045892 negative regulation of DNA-templated transcription
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3u33, PDBe:3u33, PDBj:3u33
PDBsum3u33
PubMed22004173
UniProtP33224|AIDB_ECOLI Putative acyl-CoA dehydrogenase AidB (Gene Name=aidB)

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