Structure of PDB 6ksa Chain B Binding Site BS01

Receptor Information
>6ksa Chain B (length=611) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGSMSHYKSNVRDQVFNLFEVFGVDKVLGADKFSDLDADTAREMLTEIAR
LAEGPIAESFVEGDRNPPVFDPETHTVTLPEGFKKSMRALFDGGWDKVGL
AEHLGGIPMPRALQWALIEHILGANPAAYMYAMGPGMSEIFYNNGTDEQK
KWATIAAERGWGATMVLTEPDAGSDVGAGRTKAVQQPDGTWHIEGVKRFI
TSADSDDLFENIMHLVLARPEGAGPGTKGLSLFFVPKFHFDHETGEIGER
NGVFVTNVEHKMGLKVSATCELSLGQHGIPAVGWLVGEVHNGIAQMFDVI
EQARMMVGTKAIATLSTGYLNALEYAKERVQGADMTQMTDKTAPRVTITH
HPDVRRSLMTQKAYAEGLRAIYLYTATFQDAEVAQAVHGVDGDLAARVND
LLLPIVKGFGSETAYAKLTESLQTLGGSGFLQDYPIEQYIRDSKIDSLYA
GTTAIQAQDFFFRKIIRDKGQALAYVAGEIEQFIKNNGRLKTERELLATA
LADVQGMAASLTGYLMAAQEDAASIYKVGLGSVRFLMAVGDLLSGWLLAR
QAAVAIEKLDAGATGADKSFYEGKIAAASFFAKNMLPLLTSTRQIIENLD
NDVMELDEAAF
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 chain6ksa Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ksa Structural basis for the broad substrate specificity of two acyl-CoA dehydrogenases FadE5 from mycobacteria.
Resolution1.768 Å
Binding residue
(original residue number in PDB)		R326 I345 H348 Q420 T421 G423 G424
Binding residue
(residue number reindexed from 1)		R329 I348 H351 Q423 T424 G426 G427
Annotation score3
Enzymatic activity
Enzyme Commision number 1.3.8.1: short-chain acyl-CoA dehydrogenase.
1.3.8.7: medium-chain acyl-CoA dehydrogenase.
1.3.8.8: long-chain-acyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0004466 long-chain fatty acyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0016937 short-chain fatty acyl-CoA dehydrogenase activity
GO:0070991 medium-chain fatty acyl-CoA dehydrogenase activity
Biological Process
GO:0006631 fatty acid metabolic process
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6ksa, PDBe:6ksa, PDBj:6ksa
PDBsum6ksa
PubMed32601219
UniProtQ3L887|FADE5_MYCS2 Broad-specificity linear acyl-CoA dehydrogenase FadE5 (Gene Name=fadE5)

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