Structure of PDB 6u1v Chain B Binding Site BS02

Receptor Information
>6u1v Chain B (length=389) Species: 1114943 (Streptomyces tsukubensis NRRL18488) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSESERLGIVRDFVAREILGREGILDSLADAPLALYERFAETGLMNWWVP
KEHGGLGLGLEESVRIVSELAYGDAGVAFTLFLPVLTTSMIGWYGSEELK
ERFLGPLVARRGFCATLGSEHEAGSELARISTTVRRDGDTLVLDGTKAFS
TSTDFARFLVVIARSADDPARYTAVTVPRDAPGLRVDKRWDVIGMRASAT
YQVSFSDCRVPGDNALNGNGLRLLEIGLNASRILIAASALGVARRIRDVC
MEYGKTKSLKGAPLVKDGVFAGRLGQFEMQIDVMANQCLAAARAYDATAA
RPDAARVLLRQGAQKSALTAKMFCGQTAWQIASTASEMFGGIGYTHDMVI
GKLLRDVRHASIIEGGDDVLRDLVYQRFVVPTAKRTLEH
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 chain6u1v Chain D Residue 401 [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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PDB6u1v Structural Mechanism of Regioselectivity in an Unusual Bacterial Acyl-CoA Dehydrogenase.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		Y253 K257 L259 M338 G340 G341
Binding residue
(residue number reindexed from 1)		Y253 K257 L259 M338 G340 G341
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G118 S119 S231 Q376
Catalytic site (residue number reindexed from 1) G118 S119 S231 Q376
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0003995 acyl-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

View graph for
Molecular Function
External links
PDB RCSB:6u1v, PDBe:6u1v, PDBj:6u1v
PDBsum6u1v
PubMed31793780
UniProtI2MTW3

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