Structure of PDB 5ahs Chain B Binding Site BS02

Receptor Information
>5ahs 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]
YELTPEQRTLQTQARELAQSVFASTAVQTDLTEQYPWDNVAQLRDAGFMG
MMLPTSVGGRGLSTLDTVIVIEEMAKACATMGRITVDSNLGAIGAITKYG
SEEQIKLAADLVLAGDKPAICISEPNAGSAASEMTTRADKNGDHYILNGE
KYWITGGGVSKLHLIFARVFDDGVEQGIGAFITVLDDHGPEGLKVGRRLY
AMGVRGIPETHLEFHDLKIHKSMMITFPDGLKRGFAALMSAYNAQRVGAG
AVALGIAQCAFEEGVAYLKRREQFGRPLAEFQGLQWMVADMSVQLEAARL
MLRSAAVSGETFPDINKAAQAKIFAAETANKVTNDALQFFGSSGYGRHNP
MERHVRDARMFTIAGGTAQILRTQVASKILDMKLPQTRDGY
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 chain5ahs 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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PDB5ahs 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.
Resolution2.3 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)		I120 I122 S123 G128 S129 W153 T155 E209 M360 A364 T367 Q369 I370 Q386
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) I123 S124 Q246 G366 S378
Catalytic site (residue number reindexed from 1) I122 S123 Q245 G365 S377
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:5ahs, PDBe:5ahs, PDBj:5ahs
PDBsum5ahs
PubMed26057676
UniProtK4L7X3|SPCAD_ADVMD 3-sulfinopropanoyl-CoA desulfinase (Gene Name=acd)

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