Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Structure of PDB 1w2h Chain A Binding Site BS01

Receptor Information

>1w2h Chain A (length=190) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAE
ALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASN
AAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERD
AELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLA

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

1w2h Chain A Residue 1209 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	1w2h The crystal structure of Mycobacterium tuberculosis thymidylate kinase in complex with 3'-azidodeoxythymidine monophosphate suggests a mechanism for competitive inhibition.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	D9 P37 Y39 F70 R74 R95 N100 Y103
Binding residue (residue number reindexed from 1)	D9 P37 Y39 F70 R74 R95 N100 Y103
Annotation score	2
Binding affinity	MOAD: Ki~10uM PDBbind-CN: -logKd/Ki=5.00,Ki=10uM

Enzymatic activity

Enzyme Commision number

2.7.4.9: dTMP kinase.

Gene Ontology

	Molecular Function
GO:0000287	magnesium ion binding
GO:0004798	thymidylate kinase activity
GO:0005524	ATP binding
GO:0005525	GTP binding
GO:0016301	kinase activity
GO:0042803	protein homodimerization activity
GO:0046872	metal ion binding

	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:0046044	TMP metabolic process
GO:0046940	nucleoside monophosphate phosphorylation

	Cellular Component
GO:0005737	cytoplasm
GO:0005829	cytosol

View graph for
Molecular Function

View graph for
Biological Process

View graph for
Cellular Component

External links

PDB	RCSB:1w2h, PDBe:1w2h, PDBj:1w2h
PDBsum	1w2h
PubMed	15628853
UniProt	P9WKE1\|KTHY_MYCTU Thymidylate kinase (Gene Name=tmk)

[Back to BioLiP]

zhanglab

zhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417