Structure of PDB 5l4l Chain A Binding Site BS02

Receptor Information
>5l4l Chain A (length=278) Species: 1890 (Streptomyces antibioticus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KILVTGARGSIGSRVAGKLVERGLPVRGGVRDLAAPGLPEGVEAVQADLT
RPETLARALEGVDKVFLYTVPEGIAGFVDEARAAGVRHVVLLSSIAVTWP
DADRDPIGRMHLAVERPIEESGLGWTFVRPEALATNALGWAPEIRGGDMV
RCAYPGAYTTPVHEEDIADVVVAALTTPGHRSAAYALTGPETLTQAEQVA
LIGEALGRAVRCERMPEQEARAVLEGLYPAEVVDAILAGQAARDGRPAEV
LDTIRAVTGRPARTFREWAGDHVAAFRP
Ligand information
Ligand ID7OX
InChIInChI=1S/C46H40ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,50,52,55-56,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4-,7-5+,10-8?,11-9+/t21-,27-,28-,30+,38-,43-,44+,45-,46-/m1/s1
InChIKeyTZISEEMOFSALAS-XKGZBDEISA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@H]1O[C@H](C[C@@H](OC(=O)/C=C/C=C/C=C\C=CC(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[C@@H]1OC(C)=O)c4ccc5C(=O)[C@@]67O[C@@]6([C@@H](O)C[C@]8(O)CC(=CC(=O)[C@]78O)C)C(=O)c5c4O
OpenEye OEToolkits 2.0.5CC1C(C(CC(O1)c2ccc3c(c2O)C(=O)C45C(CC6(CC(=CC(=O)C6(C4(C3=O)O5)O)C)O)O)OC(=O)C=CC=CC=CC=CC(=O)NC7=C(c8ccc(c(c8OC7=O)Cl)O)O)OC(=O)C
OpenEye OEToolkits 2.0.5C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c2ccc3c(c2O)C(=O)[C@@]45[C@H](C[C@@]6(CC(=CC(=O)[C@@]6([C@]4(C3=O)O5)O)C)O)O)OC(=O)/C=C/C=C/C=CC=CC(=O)NC7=C(c8ccc(c(c8OC7=O)Cl)O)O)OC(=O)C
CACTVS 3.385C[CH]1O[CH](C[CH](OC(=O)C=CC=CC=CC=CC(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[CH]1OC(C)=O)c4ccc5C(=O)[C]67O[C]6([CH](O)C[C]8(O)CC(=CC(=O)[C]78O)C)C(=O)c5c4O
FormulaC46 H40 Cl N O18
Name7-oxo-simocyclinone D8
ChEMBL
DrugBank
ZINC
PDB chain5l4l Chain A Residue 303 [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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PDB5l4l Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		S95 I108 M111 H112 E132 A133 Y229 P230 V233 I237
Binding residue
(residue number reindexed from 1)		S94 I107 M110 H111 E131 A132 Y228 P229 V232 I236
Annotation score1
Binding affinityMOAD: ic50=75uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:5l4l, PDBe:5l4l, PDBj:5l4l
PDBsum5l4l
PubMed27617849
UniProtG9VYV4

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