Structure of PDB 9c11 Chain B Binding Site BS01

Receptor Information
>9c11 Chain B (length=139) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKLHKEPATLIKAIDGDTVKLMYKGQPMTFRRLLVDTPEFNEKYGPEASA
FTKKMVENAKKIEVEFDKGQRTDKYGRGLAYIYADGKMVNEALVRQGLAK
VAYVYKGNNTHEQLLRKAEAQAKKEKLNIWSEDNADSGQ
Ligand information
Ligand IDTHP
InChIInChI=1S/C10H16N2O11P2/c1-5-3-12(10(14)11-9(5)13)8-2-6(23-25(18,19)20)7(22-8)4-21-24(15,16)17/h3,6-8H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
InChIKeyCSNCBOPUCJOHLS-XLPZGREQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O[P](O)(O)=O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)O
FormulaC10 H16 N2 O11 P2
NameTHYMIDINE-3',5'-DIPHOSPHATE
ChEMBLCHEMBL1235491
DrugBankDB04205
ZINCZINC000011422512
PDB chain9c11 Chain B Residue 201 [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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PDB9c11 Domain-swapping promoted by the introduction of a charge in the hydrophobic interior of a protein
Resolution1.95 Å
Binding residue
(original residue number in PDB)		R35 Y85 R87 L89 Y113
Binding residue
(residue number reindexed from 1)		R31 Y75 R77 L79 Y103
Annotation score4
External links
PDB RCSB:9c11, PDBe:9c11, PDBj:9c11
PDBsum9c11
PubMed
UniProtP00644|NUC_STAAU Thermonuclease (Gene Name=nuc)

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