Structure of PDB 6kse Chain A Binding Site BS03

Receptor Information
>6kse Chain A (length=607) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSHYRSNVRDQVFNLFEVLGVDKALGHGEFSDVDVDTARDMLAEVSRLAE
GPVAESFVEGDRNPPVFDPKTHSVMLPESFKKSVNAMLEAGWDKVGIDEA
LGGMPMPKAVVWALHEHILGANPAVWMYAGGAGFAQILYHLGTEEQKKWA
VLAAERGWGSTMVLTEPDAGSDVGAARTKAVQQADGSWHIDGVKRFITSG
DSGDLFENIFHLVLARPEGAGPGTKGLSLYFVPKFLFDVETGEPGERNGV
FVTNVEHKMGLKVSATCELAFGQHGVPAKGWLVGEVHNGIAQMFEVIEQA
RMMVGTKAIATLSTGYLNALQYAKSRVQGADLTQMTDKTAPRVTITHHPD
VRRSLMTQKAYAEGLRALYLYTATFQDAAVAEVVHGVDAKLAVKVNDLML
PVVKGVGSEQAYAKLTESLQTLGGSGFLQDYPIEQYIRDAKIDSLYAGTT
AIQAQDFFFRKIVRDKGVALAHVSGQIQEFVDSGRLKTERALLAKALTDV
QGMAAALTGYLMAAQQDVTSLYKVGLGSVRFLMSVGDLIIGWLLQRQAAV
AVAALDAGATGDERSFYEGKVAVASFFAKNFLPLLTSTREVIETLDNDIM
ELDEAAF
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 chain6kse Chain B Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6kse Structural basis for the broad substrate specificity of two acyl-CoA dehydrogenases FadE5 from mycobacteria.
Resolution1.998 Å
Binding residue
(original residue number in PDB)		R326 Q328 I345 H348 Q420 T421 G423 G424
Binding residue
(residue number reindexed from 1)		R326 Q328 I345 H348 Q420 T421 G423 G424
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L164 T165 A300 R460
Catalytic site (residue number reindexed from 1) L164 T165 A300 R460
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
GO:0052572 response to host immune response
Cellular Component
GO:0005576 extracellular region
GO:0005886 plasma membrane

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6kse, PDBe:6kse, PDBj:6kse
PDBsum6kse
PubMed32601219
UniProtO53666|FADE5_MYCTU Broad-specificity linear acyl-CoA dehydrogenase FadE5 (Gene Name=fadE5)

[Back to BioLiP]