Structure of PDB 5uuf Chain A Binding Site BS03

Receptor Information
>5uuf Chain A (length=226) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHPFVKALQEHFTAHQNPEKAEPMARYMKNHFLFLGIQTPERRQLLKDII
QIHTLPDQKDFQIIIRELWDLPEREFQAAALDIMQKYKKHINETHIPFLE
ELIVTKSWWDSVDSIVPTFLGDIFLKHPELISAYIPKWIASDNIWLQRAA
ILFQLKYKQKMDEELLFWIIGQLHSSKEFFIQKAIGWVLREYAKTNPDVV
WEYVQNNELAPLSKREAIKHIKQNYG
Ligand information
Ligand IDYTA
InChIInChI=1S/C40H34N10O8S/c1-57-28-10-21-16(7-26(28)51)6-22(45-21)39(55)50-13-17(12-48-15-44-36(41)32-37(48)43-14-42-32)29-20-9-23(46-30(20)27(52)11-25(29)50)38(54)49-5-4-18-19-8-24(40(56)59-3)47-31(19)35(58-2)34(53)33(18)49/h6-11,14-15,17,45-47,51-53H,4-5,12-13,41H2,1-3H3/t17-/m1/s1
InChIKeyFJMCEQLVMJYVHU-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1cc2c(cc1O)cc([nH]2)C(=O)N3C[C@H](c4c3cc(c5c4cc([nH]5)C(=O)N6CCc7c6c(c(c8c7cc([nH]8)C(=O)SC)OC)O)O)Cn9cnc(c-1ncnc91)N
ACDLabs 12.01N9=CN(CC7CN(C(c1nc2cc(OC)c(cc2c1)O)=O)c6cc(O)c8nc(C(=O)N3c5c(CC3)c4cc(nc4c(c5O)OC)C(=O)SC)cc8c67)C=%10C(=C9N)N=CN=%10
CACTVS 3.385COc1cc2[nH]c(cc2cc1O)C(=O)N3C[CH](Cn4cnc(N)c5ncnc45)c6c3cc(O)c7[nH]c(cc67)C(=O)N8CCc9c%10cc([nH]c%10c(OC)c(O)c89)C(=O)SC
CACTVS 3.385COc1cc2[nH]c(cc2cc1O)C(=O)N3C[C@@H](Cn4cnc(N)c5ncnc45)c6c3cc(O)c7[nH]c(cc67)C(=O)N8CCc9c%10cc([nH]c%10c(OC)c(O)c89)C(=O)SC
OpenEye OEToolkits 2.0.6COc1cc2c(cc1O)cc([nH]2)C(=O)N3CC(c4c3cc(c5c4cc([nH]5)C(=O)N6CCc7c6c(c(c8c7cc([nH]8)C(=O)SC)OC)O)O)Cn9cnc(c-1ncnc91)N
FormulaC40 H34 N10 O8 S
Nameyatakemycin-adenine nucleobase adduct
ChEMBL
DrugBank
ZINC
PDB chain5uuf Chain B Residue 101 [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]
PDB5uuf Toxicity and repair of DNA adducts produced by the natural product yatakemycin.
Resolution1.612 Å
Binding residue
(original residue number in PDB)		M24 Y27 M28 Q38 W109 P117 K156
Binding residue
(residue number reindexed from 1)		M24 Y27 M28 Q38 W109 P117 K156
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5uuf, PDBe:5uuf, PDBj:5uuf
PDBsum5uuf
PubMed28759018
UniProtQ816E8

[Back to BioLiP]