Structure of PDB 1e9f Chain A Binding Site BS01

Receptor Information
>1e9f Chain A (length=202) Species: 9606,83333 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRGALIVLEGVDGAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLL
SSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGV
AFTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRYENGAFQERA
LRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIATATEKPLGEL
WK
Ligand information
Ligand IDTMP
InChIInChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyGYOZYWVXFNDGLU-XLPZGREQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O
FormulaC10 H15 N2 O8 P
NameTHYMIDINE-5'-PHOSPHATE
ChEMBLCHEMBL394429
DrugBankDB01643
ZINCZINC000001678872
PDB chain1e9f Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e9f Potentiating Azt Activation: Structures of Wildtype and Mutant Human Thymidylate Kinase Suggest Reasons for the Mutants' Improved Kinetics with the HIV Prodrug Metabolite Aztmp
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F42 L57 F72 R76 R97 G102 F105
Binding residue
(residue number reindexed from 1)		F39 L54 F69 R73 R94 G99 F102
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.4.9: dTMP kinase.
Gene Ontology
Molecular Function
GO:0004798 thymidylate kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006233 dTDP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1e9f, PDBe:1e9f, PDBj:1e9f
PDBsum1e9f
PubMed11071809
UniProtP0A720|KTHY_ECOLI Thymidylate kinase (Gene Name=tmk);
P23919|KTHY_HUMAN Thymidylate kinase (Gene Name=DTYMK)

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