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(-) Description

Title :  CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THE INOSINE MONOPHOSPHATE DEHYDROGENASE FROM MYCOBACTERIUM TUBERCULOSIS IN THE COMPLEX WITH IMP AND THE INHIBITOR MAD1
 
Authors :  Y. Kim, M. Makowska-Grzyska, M. Gu, M. Kavitha, L. Hedstrom, W. F. Ander A. Joachimiak, Center For Structural Genomics Of Infectious D (Csgid)
Date :  10 May 15  (Deposition) - 17 Jun 15  (Release) - 08 Feb 17  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  1.90
Chains :  Asym. Unit :  A
Biol. Unit 1:  A  (4x)
Keywords :  Impdh, Delta Cbs, Mad1, Structural Genomics, Center For Membrane Proteins Of Infectious Diseases, Center For Structural Genomics Of Infectious Diseases, Csgid, Oxidoreductase-Oxidoreductase Inhibitor Complex (Keyword Search: [Gene Ontology, PubMed, Web (Google))
 
Reference :  M. Makowska-Grzyska, Y. Kim, S. K. Gorla, Y. Wei, K. Mandapati, M. Zhang, N. Maltseva, G. Modi, H. I. Boshoff, M. Gu, C. Aldrich, G. D. Cuny, L. Hedstrom, A. Joachimiak
Mycobacterium Tuberculosis Impdh In Complexes With Substrates, Products And Antitubercular Compounds.
Plos One V. 10 38976 2015
PubMed-ID: 26440283  |  Reference-DOI: 10.1371/JOURNAL.PONE.0138976

(-) Compounds

Molecule 1 - INOSINE-5'-MONOPHOSPHATE DEHYDROGENASE,INOSINE-5'- MONOPHOSPHATE DEHYDROGENASE
    ChainsA
    EC Number1.1.1.205, 1.1.1.205
    EngineeredYES
    Expression SystemESCHERICHIA COLI
    Expression System PlasmidPMCSG7
    Expression System StrainBL21(DE3) GOLD
    Expression System Taxid469008
    Expression System Vector TypePLASMID
    FragmentUNP RESIDUES 1-125 AND 253-529 LINKED BY LINKER (GLY GLY)
    GeneGUAB, GUAB2, RV3411C, MTCY78.17
    Organism ScientificMYCOBACTERIUM TUBERCULOSIS (STRAIN ATCC 25618 / H37RV)
    Organism Taxid83332
    StrainATCC 25618 / H37RV
    SynonymIMPDH,IMPDH

 Structural Features

(-) Chains, Units

  1
Asymmetric Unit A
Biological Unit 1 (4x)A

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (6, 6)

Asymmetric Unit (6, 6)
No.NameCountTypeFull Name
1GOL1Ligand/IonGLYCEROL
2IMP1Ligand/IonINOSINIC ACID
3K1Ligand/IonPOTASSIUM ION
4KP31Ligand/Ion5'-O-({1-[(2E)-4-(4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-1,3-DIHYDRO-2-BENZOFURAN-5-YL)-2-METHYLBUT-2-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}METHYL)ADENOSINE
5PGO1Ligand/IonS-1,2-PROPANEDIOL
6PO41Ligand/IonPHOSPHATE ION
Biological Unit 1 (5, 20)
No.NameCountTypeFull Name
1GOL4Ligand/IonGLYCEROL
2IMP4Ligand/IonINOSINIC ACID
3K-1Ligand/IonPOTASSIUM ION
4KP34Ligand/Ion5'-O-({1-[(2E)-4-(4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-1,3-DIHYDRO-2-BENZOFURAN-5-YL)-2-METHYLBUT-2-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}METHYL)ADENOSINE
5PGO4Ligand/IonS-1,2-PROPANEDIOL
6PO44Ligand/IonPHOSPHATE ION

(-) Sites  (6, 6)

Asymmetric Unit (6, 6)
No.NameEvidenceResiduesDescription
1AC1SOFTWARESER A:83 , MET A:85 , GLY A:338 , SER A:339 , ILE A:340 , CYS A:341 , ASP A:374 , GLY A:375 , GLY A:376 , MET A:395 , GLY A:397 , SER A:398 , TYR A:421 , GLY A:423 , MET A:424 , GLY A:425 , GLU A:458 , GLY A:459 , KP3 A:602 , HOH A:717 , HOH A:744 , HOH A:763 , HOH A:807 , HOH A:828binding site for residue IMP A 601
2AC2SOFTWAREVAL A:59 , ARG A:108 , VAL A:261 , ASP A:283 , THR A:284 , ALA A:285 , ASN A:289 , ASN A:313 , GLY A:334 , VAL A:335 , GLY A:336 , CYS A:341 , THR A:343 , MET A:424 , GLY A:425 , GLU A:458 , ALA A:483 , GLY A:486 , TYR A:487 , IMP A:601binding site for residue KP3 A 602
3AC3SOFTWAREGLY A:336 , GLY A:338 , CYS A:341 , GLU A:511 , SER A:512 , HIS A:513binding site for residue K A 603
4AC4SOFTWARELEU A:399 , PRO A:524 , TYR A:527 , HOH A:706binding site for residue PO4 A 604
5AC5SOFTWAREASP A:48 , GLN A:378 , TYR A:379 , ASP A:382 , LYS A:510 , HIS A:515 , ASP A:516 , HOH A:709 , HOH A:778binding site for residue GOL A 605
6AC6SOFTWAREASP A:48 , ASP A:49 , THR A:505 , PRO A:506 , ALA A:507 , LEU A:509 , HOH A:868binding site for residue PGO A 606

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 4ZQP)

(-) Cis Peptide Bonds  (1, 1)

Asymmetric Unit
No.Residues
1Gly A:312 -Asn A:313

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 4ZQP)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 4ZQP)

(-) Exons   (0, 0)

(no "Exon" information available for 4ZQP)

(-) Sequences/Alignments

Asymmetric Unit
   Reformat: Number of residues per line =  ('0' or empty: single-line sequence representation)
  Number of residues per labelling interval =   
  UniProt sequence: complete  aligned part    
   Show mapping: SCOP domains CATH domains Pfam domains Secondary structure (by author)
SAPs(SNPs) PROSITE motifs Exons
(details for a mapped element are shown in a popup box when the mouse pointer rests over it)
Chain A from PDB  Type:PROTEIN  Length:354
                                                                                                                                                                                                                                                                                                                                                                                                  
               SCOP domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ SCOP domains
               CATH domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ CATH domains
               Pfam domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ Pfam domains
         Sec.struct. author ..................hhh.eee.......hhhhh...ee.....ee...eee.......hhhhhhhhhhh..eeee....hhhhhhhhhhhhhh......eeee..hhhhhhhhhhhhhhh..eeeee.....hhhhhhhhhhhhhhhh...eeeeeee.hhhhhhhhhhhh..eeee........hhhhhh....hhhhhhhhhhhhhhhhh..eeee....hhhhhhhhhhh...eeeehhhhhh.......eeee..eeeeeee...hhhhhh.......eeeee...hhhhhhhhhhhhhhhhhhhhh..hhhhhh...eee.hhhhhhhhh............... Sec.struct. author
                 SAPs(SNPs) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ SAPs(SNPs)
                    PROSITE ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ PROSITE
                 Transcript ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ Transcript
                 4zqp A  28 DPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRLKVPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSGGLLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKSEVGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAEAPGELIFVNGKQYKSYRGMGSLGAMRKLVPEGIEGRVPFRGPLSSVIHQLTGGLRAAMGYTGSPTIEVLQQAQFVRITPAGLKESHPHDVAMTVEAPNYYA 528
                                    37        47        57        67        77        87        97       107       117       127|      262       272       282       292       302       312       322       332       342       352       362       372       382       392       402       412       422       454       464       474       484       494       504       514       524    
                                                                                                                             127|                                                                                                                                                                               431|                                                                          
                                                                                                                              253                                                                                                                                                                                454                                                                          

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  x → Chemical Group (purple background, 'x', labelled with number + name, e.g. ACE or NH2)
  extra numbering lines below/above indicate numbering irregularities and modified residue names etc., number ends below/above '|'

 Classification and Annotation

(-) SCOP Domains  (0, 0)

(no "SCOP Domain" information available for 4ZQP)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 4ZQP)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 4ZQP)

(-) Gene Ontology  (13, 13)

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 Related Entries

(-) Entries Sharing at Least One Protein Chain (UniProt ID)

UniProtKB/Swiss-Prot
        IMDH_MYCTU | P9WKI74zqm 4zqn 4zqo 4zqr 5upu 5upv

(-) Related Entries Specified in the PDB File

4zqm THE SAME PROTEIN IN THE COMPLEX WITH XMP AND NAD
4zqn THE SAME PROTEIN IN THE COMPLEX WITH IMP AND THE INHIBITOR P41
4zqo THE SAME PROTEIN IN THE COMPLEX WITH IMP AND THE INHIBITOR Q67 RELATED ID: CSGID-IDP91646 RELATED DB: TARGETTRACK