Structure of PDB 5af7 Chain B Binding Site BS02

Receptor Information
>5af7 Chain B (length=391) Species: 1247726 (Advenella mimigardefordensis DPN7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPEQRTLQTQARELAQSVFASTAVQTDLTEQYPWDNVAQLRDAGFMGM
MLPTSVGGRGLSTLDTVIVIEEMAKACATMGRITVDSNLGAIGAITKYGS
EEQIKLAADLVLAGDKPAICISEPNAGSAASEMTTRADKNGDHYILNGEK
YWITGGGVSKLHLIFARVFDDGVEQGIGAFITVLDDHGPEGLKVGRRLYA
MGVRGIPETHLEFHDLKIHKSMMITFPDGLKRGFAALMSAYNAQRVGAGA
VALGIAQCAFEEGVAYLKRREQFGRPLAEFQGLQWMVADMSVQLEAARLM
LRSAAVSGETFPDINKAAQAKIFAAETANKVTNDALQFFGSSGYGRHNPM
ERHVRDARMFTIAGGTAQILRTQVASKILDMKLPQTRDGYL
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 chain5af7 Chain B Residue 410 [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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PDB5af7 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.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		I121 I123 S124 G129 S130 W154 T156 E210 M361 A365 T368 Q370 I371 Q387
Binding residue
(residue number reindexed from 1)		I119 I121 S122 G127 S128 W152 T154 E208 M359 A363 T366 Q368 I369 Q385
Annotation score1
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
PDBsum5af7
PubMed26057676
UniProtK4L7X3|SPCAD_ADVMD 3-sulfinopropanoyl-CoA desulfinase (Gene Name=acd)

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