Structure of PDB 4ol7 Chain B Binding Site BS01
Receptor Information
>4ol7 Chain B (length=132) Species:
1280
(Staphylococcus aureus) [
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KKLHKEPATLIKAIDGDTVKLMYKGQPMTFRLLLVDTPEFNEKYGPEASA
FTKKMEENAKKIEVEFDKGQRTDKYGRGLAYIYADGKMVNEALVRQGLEK
VAYVYKGNNTHEQLLRKAEAQAKKEKLNIWSE
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
4ol7 Chain B Residue 201 [
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Receptor-Ligand Complex Structure
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PDB
4ol7
Crystal structure of Staphylococcal nuclease variant Delta+PHS V66E A109E at cryogenic temperature
Resolution
1.67 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 score
4
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 R77
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:4ol7
,
PDBe:4ol7
,
PDBj:4ol7
PDBsum
4ol7
PubMed
UniProt
P00644
|NUC_STAAU Thermonuclease (Gene Name=nuc)
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