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BioLiP

Structure of PDB 1e99 Chain A Binding Site BS02

Receptor Information

>1e99 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

ADP

InChI

InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

XTWYTFMLZFPYCI-KQYNXXCUSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04	O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N

Formula

C10 H15 N5 O10 P2

Name

ADENOSINE-5'-DIPHOSPHATE

PDB chain

1e99 Chain A Residue 302 [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	1e99 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	1.8 Å
Binding residue (original residue number in PDB)	R16 G18 K19 S20 T21 R143 K182 I184
Binding residue (residue number reindexed from 1)	R13 G15 K16 S17 T18 R140 K179 I181
Annotation score	5

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:1e99, PDBe:1e99, PDBj:1e99
PDBsum	1e99
PubMed	11071809
UniProt	P23919\|KTHY_HUMAN Thymidylate kinase (Gene Name=DTYMK)

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