Structure of PDB 5uug Chain A Binding Site BS03

Receptor Information
>5uug Chain A (length=227) Species: 1396 (Bacillus cereus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VPMHPFVKALQEHFTAHQNPEKAEPMARYMKNHFLFLGIQTPERRQLLKD
IIQIHTLPDQKDFQIIIRELWDLPEREFQAAALDIMQKYKKHINETHIPF
LEELIVTKSWWDSVDSIVPTFLGDIFLKHPELISAYIPKWIASDNIWLQR
AAILFQLKYKQKMDEELLFWIIGQLHSSKEFFIQKAIGWVLREYAKTNPD
VVWEYVQNNELAPLSKREAIKHIKQNY
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 chain5uug 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

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PDB5uug Toxicity and repair of DNA adducts produced by the natural product yatakemycin.
Resolution1.712 Å
Binding residue
(original residue number in PDB)		Y27 Q38 W109 W187
Binding residue
(residue number reindexed from 1)		Y29 Q40 W111 W189
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:5uug, PDBe:5uug, PDBj:5uug
PDBsum5uug
PubMed28759018
UniProtQ816E8

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