Structure of PDB 1enc Chain A Binding Site BS02

Receptor Information
>1enc Chain A (length=135) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LHKEPATLIKAIDGETVKLMYKGQPMTFRLLLVDTPETKHPKKGVEKYGP
EASAFTKKMVENAKKIEVEFDKGQRTDKYGRGLAYIYADGKMVNEALVRQ
GLAKVAYVYKPNNTHEQHLRKSEAQAKKEKLNIWS
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 chain1enc 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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PDB1enc Crystal structures of the binary Ca2+ and pdTp complexes and the ternary complex of the Asp21-->Glu mutant of staphylococcal nuclease. Implications for catalysis and ligand binding.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		E21 R35 D83 K84 Y85 R87 L89 Y113 Y115
Binding residue
(residue number reindexed from 1)		E15 R29 D77 K78 Y79 R81 L83 Y107 Y109
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) E21 R35 D40 T41 E43 R87
Catalytic site (residue number reindexed from 1) E15 R29 D34 T35 E37 R81
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:1enc, PDBe:1enc, PDBj:1enc
PDBsum1enc
PubMed8025105
UniProtP00644|NUC_STAAU Thermonuclease (Gene Name=nuc)

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