Structure of PDB 1tt2 Chain A Binding Site BS02
Receptor Information
>1tt2 Chain A (length=130) Species:
1280
(Staphylococcus aureus) [
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KLHKEPATLIKAIDGDTVKLMYKGQPMTFRLLLVDTPEFNEKYGPEASAF
TKKMVENAKKIEVEFDKGQRTDKYGRGLAYKYADGKMVNEALVRQGLAKV
AYVYKGNNTHEQLLRKAEAQAKKEKLNIWS
Ligand information
Ligand ID
THP
InChI
InChI=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
InChIKey
CSNCBOPUCJOHLS-XLPZGREQSA-N
SMILES
Software
SMILES
CACTVS 3.341
CC1=CN([CH]2C[CH](O[P](O)(O)=O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04
O=C1NC(=O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)OP(=O)(O)O
CACTVS 3.341
CC1=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 1.5.0
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)O
Formula
C10 H16 N2 O11 P2
Name
THYMIDINE-3',5'-DIPHOSPHATE
ChEMBL
CHEMBL1235491
DrugBank
DB04205
ZINC
ZINC000011422512
PDB chain
1tt2 Chain A Residue 501 [
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Receptor-Ligand Complex Structure
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PDB
1tt2
X-ray and thermodynamic studies of staphylococcal nuclease variants I92E and I92K: insights into polarity of the protein interior
Resolution
1.85 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 score
4
Enzymatic activity
Catalytic site (original residue number in PDB)
D21 R35 D40 T41 E43 R87
Catalytic site (residue number reindexed from 1)
D16 R30 D35 T36 E38 R76
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:1tt2
,
PDBe:1tt2
,
PDBj:1tt2
PDBsum
1tt2
PubMed
15276844
UniProt
P00644
|NUC_STAAU Thermonuclease (Gene Name=nuc)
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