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(-) Description

Title :  CRYSTAL STRUCTURE ANALYSIS OF GSTA1-1 IN COMPLEX WITH CHLORAMBUCIL
 
Authors :  M. Karpusas, L. Chiniadis, N. E. Labrou
Date :  12 Oct 12  (Deposition) - 27 Mar 13  (Release) - 27 Mar 13  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  2.10
Chains :  Asym./Biol. Unit :  A,B
Keywords :  Alpha-Beta, Transferase (Keyword Search: [Gene Ontology, PubMed, Web (Google))
 
Reference :  M. Karpusas, I. Axarli, L. Chiniadis, A. Papakyriakou, K. Bethanis, K. Scopelitou, Y. D. Clonis, N. E. Labrou
The Interaction Of The Chemotherapeutic Drug Chlorambucil With Human Glutathione Transferase A1-1: Kinetic And Structural Analysis.
Plos One V. 8 56337 2013
PubMed-ID: 23460799  |  Reference-DOI: 10.1371/JOURNAL.PONE.0056337

(-) Compounds

Molecule 1 - GLUTATHIONE S-TRANSFERASE A1
    ChainsA, B
    EC Number2.5.1.18
    EngineeredYES
    Expression SystemESCHERICHIA COLI
    Expression System Taxid562
    GeneGSTA1
    Organism CommonHUMAN
    Organism ScientificHOMO SAPIENS
    Organism Taxid9606
    SynonymGST HA SUBUNIT 1, GST CLASS-ALPHA MEMBER 1, GST-EPSILON, GSTA1-1, GTH1

 Structural Features

(-) Chains, Units

  12
Asymmetric/Biological Unit AB

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (1, 2)

Asymmetric/Biological Unit (1, 2)
No.NameCountTypeFull Name
1LZ62Ligand/IonL-GAMMA-GLUTAMYL-S-(2-{[4-(3-CARBOXYPROPYL)PHENYL](2-CHLOROETHYL)AMINO}ETHYL)-L-CYSTEINYLGLYCINE

(-) Sites  (2, 2)

Asymmetric Unit (2, 2)
No.NameEvidenceResiduesDescription
1AC1SOFTWARETYR A:9 , ARG A:15 , ARG A:45 , GLN A:54 , VAL A:55 , GLN A:67 , THR A:68 , ILE A:106 , LEU A:107 , PRO A:110 , MET A:208 , PHE A:220 , HOH A:447 , HOH A:494 , ASP B:101 , ARG B:131 , HOH B:449BINDING SITE FOR RESIDUE LZ6 A 301
2AC2SOFTWAREASP A:101 , ARG A:131 , HOH A:495 , TYR B:9 , ARG B:15 , ARG B:45 , GLN B:54 , VAL B:55 , GLN B:67 , THR B:68 , ILE B:106 , LEU B:107 , PRO B:110 , MET B:208 , PHE B:220 , HOH B:458 , HOH B:477 , HOH B:508BINDING SITE FOR RESIDUE LZ6 B 301

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 4HJ2)

(-) Cis Peptide Bonds  (2, 2)

Asymmetric/Biological Unit
No.Residues
1Val A:55 -Pro A:56
2Val B:55 -Pro B:56

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 4HJ2)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 4HJ2)

(-) Exons   (0, 0)

(no "Exon" information available for 4HJ2)

(-) Sequences/Alignments

Asymmetric/Biological 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:217
                                                                                                                                                                                                                                                         
               SCOP domains d4hj2a1 A:4-80 Class alpha GST                                               d4hj2a2 A:81-220 Class alpha GST                                                                                                             SCOP domains
               CATH domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ..eeeee.....hhhhhhhhhhh....eeeee.hhhhhhhhhhh.........eeee..eeeehhhhhhhhhhhhh.....hhhhhhhhhhhhhhhhhhhhhhhh....hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh.........hhhhhhhhhhhhhhhhhh......hhhhhhhhhhhhhhhhhhhhhh..........hhhhhhhhhhh Sec.struct. author
                 SAPs(SNPs) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4hj2 A   4 KPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIF 220
                                    13        23        33        43        53        63        73        83        93       103       113       123       133       143       153       163       173       183       193       203       213       

Chain B from PDB  Type:PROTEIN  Length:213
                                                                                                                                                                                                                                                     
               SCOP domains d4hj2b1 B:4-80 Class alpha GST                                               d4hj2b2 B:81-220 Class alpha GST                                                                                                         SCOP domains
               CATH domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ..eeeee..hhhhhhhhhhhhhh....eeeee.hhhhhhhhhhh.........eeee..eeeehhhhhhhhhhhhh.....hhhhhhhhhhhhhhhhhhhhhhhhh...hhhhhhhhhhhhhhhhhhhhhhhhhhhh.........hhhhhhhhhhhhhhhhhh......hhhhhhhhhhhhhhhhhhhhhh.........hhhhhhhhhhhh Sec.struct. author
                 SAPs(SNPs) --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4hj2 B   4 KPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIF 220
                                    13        23        33        43        53        63        73        83        93       103       117       127       137       147       157       167       177       187       197       207       217   
                                                                                                                                     111|                                                                                                        
                                                                                                                                      116                                                                                                        

   Legend:   → Mismatch (orange background)
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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  (2, 4)

Asymmetric/Biological Unit

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 4HJ2)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 4HJ2)

(-) Gene Ontology  (9, 9)

Asymmetric/Biological Unit(hide GO term definitions)

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 Related Entries

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

UniProtKB/Swiss-Prot
        GSTA1_HUMAN | P082631gsd 1gse 1gsf 1guh 1k3l 1k3o 1k3y 1lbk 1pkw 1pkz 1pl1 1pl2 1usb 1xwg 1ydk 2r3x 2r6k 3i69 3i6a 3ik9 3ktl 3l0h 3q74 3u6v 3zfb 3zfl 5jcu 5lcz 5ld0

(-) Related Entries Specified in the PDB File

(no "Related Entries Specified in the PDB File" available for 4HJ2)