Structure of PDB 6ksa Chain B Binding Site BS03

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 IDST9
InChIInChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/t28-,32-,33-,34+,38-/m1/s1
InChIKeySIARJEKBADXQJG-LFZQUHGESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
OpenEye OEToolkits 1.9.2CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
CACTVS 3.385CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
ACDLabs 12.01O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCCCCCCC
FormulaC39 H70 N7 O17 P3 S
NameSTEAROYL-COENZYME A
ChEMBL
DrugBank
ZINC
PDB chain6ksa Chain B Residue 702 [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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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)		W112 M130 M134 A160 M162 L164 S171 V173 T224 K225 I290 F294 Q299 R301 Y446 A447 I452 D456 R460 K461
Binding residue
(residue number reindexed from 1)		W115 M133 M137 A163 M165 L167 S174 V176 T227 K228 I293 F297 Q302 R304 Y449 A450 I455 D459 R463 K464
Annotation score4
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

View graph for
Molecular Function
View graph for
Biological Process
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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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