Structure of PDB 6lq6 Chain B Binding Site BS03

Receptor Information
>6lq6 Chain B (length=609) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSHYKSNVRDQVFNLFEVFGVDKVLGADKFSDLDADTAREMLTEIARLA
EGPIAESFVEGDRNPPVFDPETHTVTLPEGFKKSMRALFDGGWDKVGLAE
HLGGIPMPRALQWALIEHILGANPAAYMYAMGPGMSEIFYNNGTDEQKKW
ATIAAERGWGATMVLTEPDAGSDVGAGRTKAVQQPDGTWHIEGVKRFITS
ADSDDLFENIMHLVLARPEGAGPGTKGLSLFFVPKFHFDHETGEIGERNG
VFVTNVEHKMGLKVSATCELSLGQHGIPAVGWLVGEVHNGIAQMFDVIEQ
ARMMVGTKAIATLSTGYLNALEYAKERVQGADMTQMTDKTAPRVTITHHP
DVRRSLMTQKAYAEGLRAIYLYTATFQDAEVAQAVHGVDGDLAARVNDLL
LPIVKGFGSETAYAKLTESLQTLGGSGFLQDYPIEQYIRDSKIDSLYAGT
TAIQAQDFFFRKIIRDKGQALAYVAGEIEQFIKNNGRLKTERELLATALA
DVQGMAASLTGYLMAAQEDAASIYKVGLGSVRFLMAVGDLLSGWLLARQA
AVAIEKLDAGATGADKSFYEGKIAAASFFAKNMLPLLTSTRQIIENLDND
VMELDEAAF
Ligand information
Ligand IDDCR
InChIInChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22)
InChIKeyVKOBVWXKNCXXDE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCCCCCCCCCCCCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCCCCCC(=O)O
CACTVS 3.341CCCCCCCCCCCCCCCCCCCC(O)=O
FormulaC20 H40 O2
Nameicosanoic acid
ChEMBLCHEMBL1173381
DrugBank
ZINCZINC000006920376
PDB chain6lq6 Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lq6 Structural basis for the broad substrate specificity of two acyl-CoA dehydrogenases FadE5 from mycobacteria.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q111 M130 G133 M134 A160 T161 T198 V296 Q299 Y446 A447
Binding residue
(residue number reindexed from 1)		Q112 M131 G134 M135 A161 T162 T199 V297 Q300 Y447 A448
Annotation score1
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:6lq6, PDBe:6lq6, PDBj:6lq6
PDBsum6lq6
PubMed32601219
UniProtQ3L887|FADE5_MYCS2 Broad-specificity linear acyl-CoA dehydrogenase FadE5 (Gene Name=fadE5)

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