Brand  (β version)

PDB ID: 2B1I

Hetero Atom Contents

  The number of atoms exceeds 100,000.
  So, it can not be displayed here.

Select unit:

Select hetatm:   

close
information
centroid:
interaction residue:

Select chain:   Sequence  

Data format:   

Color scheme of protein:

Ligands
Code Name Style Show Link
93A [3,4-dihydroxy-5r-(2,2,4-trioxo-1,2r,3s,4r-tetrahydro-2l6-imidazo[4,5-C][1,2,6]thiadiazin-7-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate PoSSuM
K Potassium ion PoSSuM
Non-standard Residues
Code Name Show
Glycosylation
Code Name Emphasize
Modification
Code Name Show

Structure summary

Code : 2B1I   PDBj   RCSB PDB   PDBe
Header : TRANSFERASE, HYDROLASE
Title : crystal structures of transition state analogue inhibitors of inosine monophosphate cyclohydrolase
Release Data : 2006-11-21
Compound :
mol_id molecule chains
1 Bifunctional purine biosynthesis protein PURH A,B
ec: 3.5.4.10, 2.1.2.3
other_details: Includes: Phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transformylase), IMP cyclohydrolase (Inosinicase, IMP synthetase, ATIC)
Source :
mol_id organism_scientific organism_common expression_system
1 Gallus gallus  (taxid:9031) Chicken Escherichia coli BL21(DE3)  (taxid:469008)
gene: ATIC, PURH
expression_system_strain: BL21(DE3)
expression_system_vector_type: plasmid
expression_system_plasmid: pET28a
Authors : Xu, L., Chong, Y., Hwang, I., D'Onofrio, A., Amore, K., Beardsley, G.P., Li, C., Olson, A.J., Boger, D.L., Wilson, I.A.
Keywords : ATIC, IMPCH, structure-base, transition state analogue, inhibitor, TRANSFERASE, HYDROLASE
Exp. method : X-RAY DIFFRACTION ( 2.020 Å )
Citation :

Structure-based Design, Synthesis, Evaluation, and Crystal Structures of Transition State Analogue Inhibitors of Inosine Monophosphate Cyclohydrolase.

Xu, L.,Chong, Y.,Hwang, I.  et al.
(2007)  J.Biol.Chem.  282 : 13033 - 13046

PubMed: 17324932
DOI: 10.1074/jbc.M607293200

Crystal structure of avian AICAR transformylase in complex with a novel non-folate inhibitor identified by virtual ligand screening

Xu, L.,Li, C.,Olson, A.J.  et al.
(2004)  J.Biol.Chem.  279 : 50555 - 50565

Successful virtual screening for human AICAR transformylase inhibitors against NCI diversity set using AutoDock.

Li, C.,Xu, L.,Wolan, D.W.  et al.
(2004)  J.Med.Chem.  47 : 6681 - 6690

Crystal structure of a bifunctional transformylase and cyclohydrolase enzyme in purine biosynthesis

Greasley, S.E.,Horton, P.,Ramcharan, J.  et al.
(2001)  Nat.Struct.Biol.  8 : 402 - 406

Structural insights into the avian AICAR transformylase mechanism

Wolan, D.W.,Greasley, S.E.,Beardsley, G.P.  et al.
(2002)  Biochemistry  41 : 15505 - 15513

Structure of avian AICAR transformylase with a multisubstrate adduct inhibitor beta-DADF identifies the folate binding site

Wolan, D.W.,Greasley, S.E.,Wall, M.J.  et al.
(2003)  Biochemistry  42 : 10904 - 10914

Structural insights into the human and avian IMP cyclohydrolase mechanism via crystal structures with the bound XMP Inhibitor

Wolan, D.W.,Cheong, C.-G.,Greasley, S.E.  et al.
(2004)  Biochemistry  43 : 1171 - 1183

Crystal structures of human bifunctional enzyme aminoimidazole-4-carboxamide ribonucleotide transformylase/IMP cyclohydrolase in complex with potent sulfonyl-containing antifolates

Cheong, C.G.,Wolan, D.W.,Greasley, S.E.  et al.
(2004)  J.Biol.Chem.  279 : 18034 - 18045

Reaction

Chain : A, B
UniProt : P31335 (PUR9_CHICK)
Reaction: EC: Evidence:
Physiological Direction:
(6R)-10-formyltetrahydrofolate + 5-amino-1-(5-phospho-beta-D- ribosyl)imidazole-4-carboxamide = (6S)-5,6,7,8-tetrahydrofolate + 5- formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide 2.1.2.3 PubMed:12501179
left-to-right
10-formyldihydrofolate + 5-amino-1-(5-phospho-beta-D- ribosyl)imidazole-4-carboxamide = 5-formamido-1-(5-phospho-D- ribosyl)imidazole-4-carboxamide + 7,8-dihydrofolate - UniProtKB:P31939
left-to-right
H2O + IMP = 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4- carboxamide 3.5.4.10 UniProtKB:P31939
right-to-left