Structure of PDB 3sf6 Chain A Binding Site BS01

Receptor Information
>3sf6 Chain A (length=387) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRGADDLIGINAVLSAEEREIRDTVRSVVQRRIKPHIASWYEDGELPARE
LAVELGELGLLGMHLKGYGCAGMSAVAYGLACLELEAGDSGIRSLVSVQG
SLAMYAIHAFGSDEQKDQWLPDMASGHRIGCFGLTEPDHGSDPAGMRTRA
TRSGDDWILTGTKMWITNGSVADVAVVWARTDEGIRGFVVPTDTPGFTAN
TIKSKMSLRASVTSELVLDGVRLPDSARLPGATSLGAPLRCLNEARFGIV
FGALGAARDCLETALAYACSREQFDRPIGGFQLTQQKLADMTLEYGKGFL
LALHLGRQKDAGELAPEQVSLGKLNNVREAIEIARTARTVLGASGITGEY
PVMRHANNLESVLTYEGTSEMHTLIIGQALTGVGAFR
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 chain3sf6 Chain A Residue 400 [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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PDB3sf6 Increasing the structural coverage of tuberculosis drug targets.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F144 L146 T147 G152 S153 W177 I178 T179 S373 T376 Y377 T380 E382 M383
Binding residue
(residue number reindexed from 1)		F132 L134 T135 G140 S141 W165 I166 T167 S361 T364 Y365 T368 E370 M371
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L146 T147 A257 E378 Q390
Catalytic site (residue number reindexed from 1) L134 T135 A245 E366 Q378
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:3sf6, PDBe:3sf6, PDBj:3sf6
PDBsum3sf6
PubMed25613812
UniProtA0QV68

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