Structure of PDB 1sta Chain A Binding Site BS02

Receptor Information
>1sta Chain A (length=137) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHKEPGGATLIKAIDGDTVKLMYKGQPMTFRLLLVDTPETKHPKKGVEKY
GPEASAFTKKMVENAKKIEVEFDKGQRTDKYGRGLAYIYADGKMVNEALV
RQGLAKVAYVYKPNNTHEQHLRKSEAQAKKEKLNIWS
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 chain1sta Chain A Residue 151 [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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PDB1sta Accommodation of insertion mutations on the surface and in the interior of staphylococcal nuclease.
Resolution1.7 Å
Binding residue
(original residue number in PDB)
R35 D83 K84 Y85 R87 L89 Y113 Y115
Binding residue
(residue number reindexed from 1)
R31 D79 K80 Y81 R83 L85 Y109 Y111
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D21 R35 D40 T41 E43 R87
Catalytic site (residue number reindexed from 1) D17 R31 D36 T37 E39 R83
Enzyme Commision number 3.1.31.1: micrococcal nuclease.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0004518 nuclease activity

View graph for
Molecular Function
External links
PDB RCSB:1sta, PDBe:1sta, PDBj:1sta
PDBsum1sta
PubMed8019410
UniProtP00644|NUC_STAAU Thermonuclease (Gene Name=nuc)

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