Structure of PDB 3djl Chain A Binding Site BS01

Receptor Information
>3djl Chain A (length=538) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WQTHTVFNQPIPLNNSNLYLSDGALCEAVTREGAGWDSDFLASIGQQLGT
AESLELGRLANVNPPELLRYDAQGRRLDDVRFHPAWHLLMQALCTNRVHN
LAWEEDARSGAFVARAARFMLHAQVEAGSLCPITMTFAATPLLLQMLPAP
FQDWTTPLLSDRYDSHLLPGGQKRGLLIGMGMTEKQGGSDVMSNTTRAER
LEDGSYRLVGHKWFFSVPQSDAHLVLAQTAGGLSCFFVPRFLPDGQRNAI
RLERLKDKLGNRSNASCEVEFQDAIGWLLGLEGEGIRLILKMGGMTRFDC
ALGSHAMMRRAFSLAIYHAHQRHVFGNPLIQQPLMRHVLSRMALQLEGQT
ALLFRLARAWDRRADAKEALWARLFTPAAKFVICKRGMPFVAEAMEVLGG
IGYCEESELPRLYREMPVNSIWEGSGNIMCLDVLRVLNKQAGVYDLLSEA
FVEVKGQDRYFDRAVRRLQQQLRKPAEELGREITHQLFLLGCGAQMLKYA
SPPMAQAWCQVMLDTRGGVRLSEQIQNDLLLRATGGVC
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 chain3djl Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3djl Structure and DNA binding of alkylation response protein AidB.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		M182 M184 T185 G190 S191 F216 S218 W424 G426 S427 N429 L433
Binding residue
(residue number reindexed from 1)		M180 M182 T183 G188 S189 F214 S216 W422 G424 S425 N427 L431
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) M184 T185 T298 E425 R437
Catalytic site (residue number reindexed from 1) M182 T183 T296 E423 R435
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3djl, PDBe:3djl, PDBj:3djl
PDBsum3djl
PubMed18829440
UniProtP33224|AIDB_ECOLI Putative acyl-CoA dehydrogenase AidB (Gene Name=aidB)

[Back to BioLiP]