Structure of PDB 1nmz Chain A Binding Site BS01

Receptor Information
>1nmz Chain A (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLL
SSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGV
AFTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYEN
GAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIATAT
EKPLGELWK
Ligand information
Ligand IDNYM
InChIInChI=1S/C10H16N3O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4,11H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyBQZMHQZNZNBJNF-XLPZGREQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC1=CN([C@H]2C[C@H](N)[C@@H](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)N
ACDLabs 10.04O=C1NC(=O)N(C=C1C)C2OC(C(N)C2)COP(=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)N
CACTVS 3.341CC1=CN([CH]2C[CH](N)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H16 N3 O7 P
Name3'-DEOXY-3'-AMINOTHYMIDINE MONOPHOSPHATE;
PHOSPHORIC ACID MONO-[3-AMINO-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER
ChEMBLCHEMBL1160597
DrugBankDB03233
ZINCZINC000006069512
PDB chain1nmz 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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PDB1nmz Structures of human thymidylate kinase in complex with prodrugs: implications for the structure-based design of novel compounds
Resolution1.75 Å
Binding residue
(original residue number in PDB)		D15 F42 L57 F72 R76 R97 G102 F105
Binding residue
(residue number reindexed from 1)		D12 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: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:1nmz, PDBe:1nmz, PDBj:1nmz
PDBsum1nmz
PubMed12614151
UniProtP23919|KTHY_HUMAN Thymidylate kinase (Gene Name=DTYMK)

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