Structure of PDB 6b11 Chain A Binding Site BS01

Receptor Information
>6b11 Chain A (length=385) Species: 1906 (Streptomyces fradiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIAWPVARTCPFSPPEQYAALRAEEPIARAELWDGAPVWLISRQDHVRAL
LADPRVSIHPAKLPRLSPSDGEAEASRSLLTLDPPDHGALRGHFIPEFGL
RRVRELRPSVEQIVTGLLDDLTARGDEADLLADFALPMATQVICRLLDIP
YEDRDYFQERTEQATRPAAGEEALEALLELRDYLDRLISGKTGDGMLGSM
VAQARGGGLSHADVLDNAVLLLAAGHETTASMVTMSVLVLLQHPTAWREL
TVNPGLLPGAVDELLRYLSIADGLRRSATADIEIDGHTIRAGDGLVFLLA
AANRDEAVFSEPEAFDIHRSARRHVAFGYGPHQCLGQNLARMELEVALGA
VLERLPALRPTTDVAGLRLKSDSAVFGVYELPVAW
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain6b11 Chain A Residue 501 [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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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)		L110 L111 H118 R122 L255 G260 T263 L309 R311 A361 F362 H367 C369 G371 A375
Binding residue
(residue number reindexed from 1)		L79 L80 H87 R91 L220 G225 T228 L274 R276 A326 F327 H332 C334 G336 A340
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R197 E262 T263 C369 L370 G371
Catalytic site (residue number reindexed from 1) R166 E227 T228 C334 L335 G336
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)

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