Structure of PDB 8ciw Chain B Binding Site BS01

Receptor Information
>8ciw Chain B (length=555) Species: 78543 (Pseudomonas migulae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLPITAADDVQGLLLQLRGLLEQAISALASRCTKGRQLDAELLDLMQVPT
FELAWASAELLAAERSLQAIDAGTSSVDRRLILVFAVEAITLVHSRLEAI
YAELDLADGTLHAIAADQKLRALRRSVLSSTALHDSARLMVERPEQIGQV
AMGDELSMIEDQFRRFAADTVAPLAEHIHREDLIIPDSLLAALRDMGVFG
LSIPERYGGSAPDDQEDPLTMIVVTEALSQASLAAAGSLITRPEILSRAL
LSGGTESQKQHWLARLAVGDPLCAIAITEPDYGSDVAGLTLRGTPCEGGW
RLNGAKTWCTFAGKAGVLMVVTRTNPDKSLGHRGLSLLLAEKPSYDGHEF
DFRQPGGGSLTGRAIPTIGYRGMHSFDLSFEDFFVPDGNVIGEAQGLGKG
FYHTMAGMTGGRMQTAGRASGVMRAALLAGLRYATERKVFGSPLLDYPLT
GAKLTKMAARYVASRYLTYSVGRMLAQGEGRMEASLVKLFACRSAELVTR
ESLQIHGGMGYAEEVAVSRYFVDARVLSIFEGAEETLALKVIGRSLLEAA
LKAEA
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 chain8ciw Chain A Residue 601 [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]
PDB8ciw Exploring alternative pathways for the in vitro establishment of the HOPAC cycle for synthetic CO 2 fixation.
Resolution1.93 Å
Binding residue
(original residue number in PDB)		R437 V439 F440 L444 Q504 I505 G508
Binding residue
(residue number reindexed from 1)		R437 V439 F440 L444 Q504 I505 G508
Annotation score3
Enzymatic activity
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:8ciw, PDBe:8ciw, PDBj:8ciw
PDBsum8ciw
PubMed37315145
UniProtA0A1H5ILA2

[Back to BioLiP]