Structure of PDB 9c11 Chain A Binding Site BS01

Receptor Information
>9c11 Chain A (length=132) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLHKEPATLIKAIDGDTVKLMYKGQPMTFRRLLVDTPEFNEKYGPEASAF
TKKMVENAKKIEVEFDKGQRTDKYGRGLAYIYADGKMVNEALVRQGLAKV
AYVYKGNNTHEQLLRKAEAQAKKEKLNIWSED
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 A 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 K84 Y85 R87 L89 Y113
Binding residue
(residue number reindexed from 1)		R30 K73 Y74 R76 L78 Y102
Annotation score4
External links
PDB RCSB:9c11, PDBe:9c11, PDBj:9c11
PDBsum9c11
PubMed
UniProtP00644|NUC_STAAU Thermonuclease (Gene Name=nuc)

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