Structure of PDB 6b11 Chain B Binding Site BS02

Receptor Information
>6b11 Chain B (length=383) Species: 1906 (Streptomyces fradiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIAWPVARTCPFSPPEQYAALRAEEPIARAELWDGAPVWLISRQDHVRAL
LADPRVSIHPAKLPRLSPSDGEAEASRSLLTLDPPDHGALRGHFIPEFGL
RRVRELRPSVEQIVTGLLDDLTARGDEADLLADFALPMATQVICRLLDIP
YEDRDYFQERTEQATRPAAGEEALEALLELRDYLDRLISGKDGMLGSMVA
QARGGGLSHADVLDNAVLLLAAGHETTASMVTMSVLVLLQHPTAWRELTV
NPGLLPGAVDELLRYLSIADGLRRSATADIEIDGHTIRAGDGLVFLLAAA
NRDEAVFSEPEAFDIHRSARRHVAFGYGPHQCLGQNLARMELEVALGAVL
ERLPALRPTTDVAGLRLKSDSAVFGVYELPVAW
Ligand information
Ligand IDCGM
InChIInChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1
InChIKeyFERSDKADYZRIAA-CQGKBTLCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\C)C
OpenEye OEToolkits 2.0.6CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CC=O)C)C)C
CACTVS 3.385CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(=C\[C@@H]1C)C
ACDLabs 12.01C1C(=O)OC(CC)C(C=C(C=CC(=O)C(C)CC(CC=O)C(C(C1O)C)OC2OC(C)C(C(C2O)N(C)C)O)C)C
CACTVS 3.385CC[CH]1OC(=O)C[CH](O)[CH](C)[CH](O[CH]2O[CH](C)[CH](O)[CH]([CH]2O)N(C)C)[CH](CC=O)C[CH](C)C(=O)C=CC(=C[CH]1C)C
FormulaC31 H51 N O9
Name(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl 3,6-dideoxy-3-(dimethylamino)-beta-D-glucopyranoside
ChEMBLCHEMBL43197
DrugBank
ZINCZINC000049772331
PDB chain6b11 Chain B Residue 502 [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]
PDB6b11 TylHI in complex with native substrate 23-deoxy-5-O-mycaminosyl-tylonolide (23-DMTL)
Resolution1.99 Å
Binding residue
(original residue number in PDB)		G102 E103 E105 A195 P198 A204 L205 V254 L255 A258 A409
Binding residue
(residue number reindexed from 1)		G71 E72 E74 A164 P167 A173 L174 V217 L218 A221 A372
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R197 E262 T263 C369 L370 G371
Catalytic site (residue number reindexed from 1) R166 E225 T226 C332 L333 G334
Enzyme Commision number 1.14.15.34: 20-oxo-5-O-mycaminosyltylactone 23-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0016999 antibiotic metabolic process
GO:0017000 antibiotic biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6b11, PDBe:6b11, PDBj:6b11
PDBsum6b11
PubMed
UniProtQ9ZHQ1|TYLH1_STRFR 20-oxo-5-O-mycaminosyltylactone 23-monooxygenase (Gene Name=tylH1)

[Back to BioLiP]