Structure of PDB 6lq7 Chain A Binding Site BS02

Receptor Information
>6lq7 Chain A (length=607) Species: 1772 (Mycolicibacterium smegmatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSHYKSNVRDQVFNLFEVFGVDKVLGADKFSDLDADTAREMLTEIARLAE
GPIAESFVEGDRNPPVFDPETHTVTLPEGFKKSMRALFDGGWDKVGLAEH
LGGIPMPRALQWALIEHILGANPAAYMYAMGPGMSEIFYNNGTDEQKKWA
TIAAERGWGATMVLTEPDAGSDVGAGRTKAVQQPDGTWHIEGVKRFITSA
DSDDLFENIMHLVLARPEGAGPGTKGLSLFFVPKFHFDHETGEIGERNGV
FVTNVEHKMGLKVSATCELSLGQHGIPAVGWLVGEVHNGIAQMFDVIEQA
RMMVGTKAIATLSTGYLNALEYAKERVQGADMTQMTDKTAPRVTITHHPD
VRRSLMTQKAYAEGLRAIYLYTATFQDAEVAQAVHGVDGDLAARVNDLLL
PIVKGFGSETAYAKLTESLQTLGGSGFLQDYPIEQYIRDSKIDSLYAGTT
AIQAQDFFFRKIIRDKGQALAYVAGEIEQFIKNGRLKTERELLATALADV
QGMAASLTGYLMAAQEDAASIYKVGLGSVRFLMAVGDLLSGWLLARQAAV
AIEKLDAGATGADKSFYEGKIAAASFFAKNMLPLLTSTRQIIENLDNDVM
ELDEAAF
Ligand information
Ligand IDX90
InChIInChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
InChIKeyKEMQGTRYUADPNZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CCCCCCCCCCCCCCCCC(=O)O
ACDLabs 12.01O=C(O)CCCCCCCCCCCCCCCC
CACTVS 3.370CCCCCCCCCCCCCCCCC(O)=O
FormulaC17 H34 O2
Nameheptadecanoic acid
ChEMBLCHEMBL1172910
DrugBank
ZINCZINC000024805047
PDB chain6lq7 Chain A Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6lq7 Structural basis for the broad substrate specificity of two acyl-CoA dehydrogenases FadE5 from mycobacteria.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		M130 A160 Q299 Y446 A447
Binding residue
(residue number reindexed from 1)		M130 A160 Q299 Y446 A447
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
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Cellular Component
External links
PDB RCSB:6lq7, PDBe:6lq7, PDBj:6lq7
PDBsum6lq7
PubMed32601219
UniProtQ3L887|FADE5_MYCS2 Broad-specificity linear acyl-CoA dehydrogenase FadE5 (Gene Name=fadE5)

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