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BioLiP

Structure of PDB 1e9b Chain A Binding Site BS01

Receptor Information

>1e9b 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 ID

ATM

InChI

InChI=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

InChIKey

OIFWQOKDSPDILA-XLPZGREQSA-N

SMILES

Software	SMILES
CACTVS 3.341	CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04	O=C1NC(=O)N(C=C1C)C2OC(C(\N=[N+]=[N-])C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)N=[N+]=[N-]
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)N=[N+]=[N-]
CACTVS 3.341	CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O

Formula

C10 H14 N5 O7 P

Name

3'-AZIDO-3'-DEOXYTHYMIDINE-5'-MONOPHOSPHATE

PDB chain

1e9b 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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Structure summary

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PDB	1e9b Potentiating Azt Activation: Structures of Wildtype and Mutant Human Thymidylate Kinase Suggest Reasons for the Mutants' Improved Kinetics with the HIV Prodrug Metabolite Aztmp
Resolution	1.7 Å
Binding residue (original residue number in PDB)	F42 P43 R45 L57 F72 R76 R97 G102 F105 Y151
Binding residue (residue number reindexed from 1)	F39 P40 R42 L54 F69 R73 R94 G99 F102 Y148
Annotation score	2

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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Cellular Component

External links

PDB	RCSB:1e9b, PDBe:1e9b, PDBj:1e9b
PDBsum	1e9b
PubMed	11071809
UniProt	P23919\|KTHY_HUMAN Thymidylate kinase (Gene Name=DTYMK)

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