Structure of PDB 1e98 Chain A Binding Site BS02

Receptor Information
>1e98 Chain A (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKL
LSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSG
VAFTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYE
NGAFQERALRCFHQLMKDTTLNWKMVDASKRIEAVHEEIRVLSEDAIRTA
TEKPLGELWK
Ligand information
Ligand IDATM
InChIInChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8+/m0/s1
InChIKeyOIFWQOKDSPDILA-XLPZGREQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(\N=[N+]=[N-])C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N=[N+]=[N-]
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)N=[N+]=[N-]
CACTVS 3.341CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H14 N5 O7 P
Name3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL257695
DrugBankDB03666
ZINCZINC000012503817
PDB chain1e98 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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PDB1e98 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 Y151
Binding residue
(residue number reindexed from 1)		F40 L55 F70 R74 R95 G100 F103 Y149
Annotation score2
Enzymatic activity
Enzyme Commision number 2.7.4.9: dTMP kinase.
Gene Ontology
Molecular Function
GO:0004550 nucleoside diphosphate kinase activity
GO:0004798 thymidylate kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
Biological Process
GO:0006227 dUDP biosynthetic process
GO:0006233 dTDP biosynthetic process
GO:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0016310 phosphorylation
GO:0043627 response to estrogen
GO:0045445 myoblast differentiation
GO:0046105 thymidine biosynthetic process
GO:0046686 response to cadmium ion
GO:0046940 nucleoside monophosphate phosphorylation
GO:0071363 cellular response to growth factor stimulus
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1e98, PDBe:1e98, PDBj:1e98
PDBsum1e98
PubMed11071809
UniProtP23919|KTHY_HUMAN Thymidylate kinase (Gene Name=DTYMK)

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