Structure of PDB 4ijn Chain A Binding Site BS01

Receptor Information
>4ijn Chain A (length=376) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVTVLVVNSGSSSLKYAVVRPASGEFLADGIIEEIGSGAVPDHDAALRAA
FDELAAAGLHLEDLDLKAVGHRMVHGGKTFYKPSVVDDELIAKARELSPL
APLHNPPAIKGIEVARKLLPDLPHIAVFDTAFFHDLPAPASTYAIDRELA
ETWHIKRYGFHGTSHEYVSQQAAIFLDRPLESLNQIVLHLGNGASASAVA
GGKAVDTSMGLTPMEGLVMGTRSGDIDPGVIMYLWRTAGMSVDDIESMLN
RRSGVLGLGGASDFRKLRELIESGDEHAKLAYDVYIHRLRKYIGAYMAVL
GRTDVISFTAGVGENVPPVRRDALAGLGGLGIEIDDALNSAKSDEPRLIS
TPDSRVTVLVVPTNEELAIARACVGV
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain4ijn Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4ijn Increasing the structural coverage of tuberculosis drug targets.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		G191 N192 D263 F264 R265 G311 V312 N315 V316
Binding residue
(residue number reindexed from 1)		G191 N192 D263 F264 R265 G311 V312 N315 V316
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) N8 R72 H161 R222 E365
Catalytic site (residue number reindexed from 1) N8 R72 H161 R222 E365
Enzyme Commision number 2.7.2.1: acetate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0008776 acetate kinase activity
GO:0016301 kinase activity
GO:0016774 phosphotransferase activity, carboxyl group as acceptor
GO:0046872 metal ion binding
Biological Process
GO:0006082 organic acid metabolic process
GO:0006083 acetate metabolic process
GO:0006085 acetyl-CoA biosynthetic process
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ijn, PDBe:4ijn, PDBj:4ijn
PDBsum4ijn
PubMed25613812
UniProtA0QQK1|ACKA_MYCS2 Acetate kinase (Gene Name=ackA)

[Back to BioLiP]