Structure of PDB 5af7 Chain A Binding Site BS02
Receptor Information
>5af7 Chain A (length=390) Species:
1247726
(Advenella mimigardefordensis DPN7) [
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ELTPEQRTLQTQARELAQSVFASTAVQTDLTEQYPWDNVAQLRDAGFMGM
MLPTSVGGRGLSTLDTVIVIEEMAKACATMGRITVDSNLGAIGAITKYGS
EEQIKLAADLVLAGDKPAICISEPNAGSAASEMTTRADKNGDHYILNGEK
YWITGGGVSKLHLIFARVFDDGVEQGIGAFITVLDDHGPEGLKVGRRLYA
MGVRGIPETHLEFHDLKIHKSMMITFPDGLKRGFAALMSAYNAQRVGAGA
VALGIAQCAFEEGVAYLKRREQFGRPLAEFQGLQWMVADMSVQLEAARLM
LRSAAVSGETFPDINKAAQAKIFAAETANKVTNDALQFFGSSGYGRHNPM
ERHVRDARMFTIAGGTAQILRTQVASKILDMKLPQTRDGY
Ligand information
Ligand ID
FAD
InChI
InChI=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
InChIKey
VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
Software
SMILES
CACTVS 3.341
Cc1cc2N=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 1.5.0
Cc1cc2c(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 1.5.0
Cc1cc2c(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 3.341
Cc1cc2N=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 10.04
O=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
Formula
C27 H33 N9 O15 P2
Name
FLAVIN-ADENINE DINUCLEOTIDE
ChEMBL
CHEMBL1232653
DrugBank
DB03147
ZINC
ZINC000008215434
PDB chain
5af7 Chain B Residue 410 [
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Receptor-Ligand Complex Structure
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PDB
5af7
3-Sulfinopropionyl-Coenzyme a (3Sp-Coa) Desulfinase from Advenella Mimigardefordensis Dpn7(T): Crystal Structure and Function of a Desulfinase with an Acyl-Coa Dehydrogenase Fold.
Resolution
1.89 Å
Binding residue
(original residue number in PDB)
R272 Q274 F275 L279 F282 L285 Q339 F340 G342 S343
Binding residue
(residue number reindexed from 1)
R270 Q272 F273 L277 F280 L283 Q337 F338 G340 S341
Annotation score
1
Enzymatic activity
Catalytic site (original residue number in PDB)
I123 S124 Q246 G366 S378
Catalytic site (residue number reindexed from 1)
I121 S122 Q244 G364 S376
Enzyme Commision number
3.13.1.4
: 3-sulfinopropanoyl-CoA desulfinase.
Gene Ontology
Molecular Function
GO:0003995
acyl-CoA dehydrogenase activity
GO:0016627
oxidoreductase activity, acting on the CH-CH group of donors
GO:0016787
hydrolase activity
GO:0050660
flavin adenine dinucleotide binding
View graph for
Molecular Function
External links
PDB
RCSB:5af7
,
PDBe:5af7
,
PDBj:5af7
PDBsum
5af7
PubMed
26057676
UniProt
K4L7X3
|SPCAD_ADVMD 3-sulfinopropanoyl-CoA desulfinase (Gene Name=acd)
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