Structure of PDB 5g5g Chain B Binding Site BS02

Receptor Information
>5g5g Chain B (length=316) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKAFTYERVNTPAEAALSAQRVPGAKFIAGGTNLLDLMKLEIETPTHLID
VNGLGLDKIEVTDAGGLRIGALVRNTDLAAHERVRRDYAVLSRALLAGAS
GQLRNQATTAGNLLQRTRCPYFYDTNQPCNKRLPGSGCAALEGFSRQHAV
VGVSEACIATHPSDMAVAMRLLDAVVETITPEGKTRSITLADFYHPPGKT
PHIETALLPGELIVAVTLPPPLGGKHIYRKVRDRASYAFALVSVAAIIQP
DGSGRVALGGVAHKPWRIEAADAQLSQGAQAVYDTLFASAHPTAENTFKL
LLAKRTLASVLAEARA
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 chain5g5g Chain B Residue 321 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g5g The Escherichia Coli Periplasmic Aldehyde Oxidoreductase is an Exceptional Member of the Xanthine Oxidase Family of Molybdoenzymes.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		K26 F27 A29 G30 G31 T32 N33 L34 G98 A99 L103 A107 T108 A110 G111 N112 L114 Q115 S163 D164 L212 I213 F239
Binding residue
(residue number reindexed from 1)		K26 F27 A29 G30 G31 T32 N33 L34 G98 A99 L103 A107 T108 A110 G111 N112 L114 Q115 S163 D164 L212 I213 F239
Annotation score1
Enzymatic activity
Enzyme Commision number 1.2.99.6: carboxylate reductase.
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016903 oxidoreductase activity, acting on the aldehyde or oxo group of donors
GO:0046872 metal ion binding
GO:0047770 carboxylate reductase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0051539 4 iron, 4 sulfur cluster binding
GO:0071949 FAD binding
Biological Process
GO:0009056 catabolic process
GO:0110095 cellular detoxification of aldehyde
Cellular Component
GO:0030288 outer membrane-bounded periplasmic space
GO:0042597 periplasmic space
GO:1990204 oxidoreductase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5g5g, PDBe:5g5g, PDBj:5g5g
PDBsum5g5g
PubMed27622978
UniProtP77324|PAOB_ECOLI Aldehyde oxidoreductase FAD-binding subunit PaoB (Gene Name=paoB)

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