Structure of PDB 9cij Chain A Binding Site BS01

Receptor Information
>9cij Chain A (length=129) Species: 158878 (Staphylococcus aureus subsp. aureus Mu50) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHKEPATLIKAIDGDTEKLMYKGQPMTFRRLLVDTPEFNEKYGPEASAFT
KKMVENAKKIEVEFDKGQRTDKYGRGLAYIYADGKMVNEALVRQGLAKVA
YVYKGNNTHEQLLRKAEAQAKKEKLNIWS
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 chain9cij 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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PDB9cij Crystal structure of Staphylococcal nuclease variant Delta+PHS V23E/L36R at cryogenic temperature
Resolution1.9 Å
Binding residue
(original residue number in PDB)		R35 K84 Y85 R87 L89 Y113 Y115
Binding residue
(residue number reindexed from 1)		R29 K72 Y73 R75 L77 Y101 Y103
Annotation score4
External links
PDB RCSB:9cij, PDBe:9cij, PDBj:9cij
PDBsum9cij
PubMed
UniProtQ5HHM4|NUC_STAAC Thermonuclease (Gene Name=nuc)

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