Structure of PDB 3swo Chain C Binding Site BS02

Receptor Information
>3swo Chain C (length=386) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYAPLELFDTDRLLDQDERDIAATVRQFVDTRLKPNVEGWFESATLPSEL
AKEFGNLGVLGMHLQGYGCAGTNAVSYGLACMELEAGDSGFRSFVSVQGS
LSMFSIYRYGSEEQKNEWLPRLAAGDAIGCFGLTEPDFGSNPAGMRTRAR
RDGSDWILNGTKMWITNGNLADVATVWAQTDDGIRGFLVPTDTPGFTANE
IHRKLSLRASVTSELVLDNVRLPASAQLPLAEGLSAPLSCLNEARFGIVF
GALGAARDSLETTIAYTQSREVFDKPLSNYQLTQEKLANMTVELGKGMLL
AIHLGRIKDAEGVRPEQISLGKLNNVREAIAIARECRTLLGGSGITLEYS
PLRHANNLESVLTYEGTSEMHLLSIGKALTGKAAFR
Ligand information
Ligand IDFDA
InChIInChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyYPZRHBJKEMOYQH-UYBVJOGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(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
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(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
ACDLabs 10.04O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)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
FormulaC27 H35 N9 O15 P2
NameDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000095099885
PDB chain3swo Chain C Residue 500 [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]
PDB3swo Increasing the structural coverage of tuberculosis drug targets.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		F141 L143 T144 G149 S150 W174 I175 T176 T373 Y374 T377 E379 M380 F395
Binding residue
(residue number reindexed from 1)		F131 L133 T134 G139 S140 W164 I165 T166 T363 Y364 T367 E369 M370 F385
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L143 T144 A254 E375 K387
Catalytic site (residue number reindexed from 1) L133 T134 A244 E365 K377
Enzyme Commision number 1.3.8.6: glutaryl-CoA dehydrogenase (ETF).
Gene Ontology
Molecular Function
GO:0000062 fatty-acyl-CoA binding
GO:0004361 glutaryl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
GO:0046949 fatty-acyl-CoA biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3swo, PDBe:3swo, PDBj:3swo
PDBsum3swo
PubMed25613812
UniProtA0R6V6

[Back to BioLiP]