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(-) Description

Title :  CRYSTAL STRUCTURE OF HGSTP1-1 COMPLEXED WITH FERROCENE-GLUTATHIONE CONJUGATE
 
Authors :  F. J. Lopez-Jaramillo, L. Garcia-Fuentes, A. Vargas-Berenguel
Date :  01 Jun 16  (Deposition) - 28 Jun 17  (Release) - 28 Jun 17  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  2.00
Chains :  Asym./Biol. Unit :  A,B
Keywords :  Glutathione S-Transferases, Ferrocene-Glutathione Conjugate, Inhibitor Complex, Detoxification, Transferase (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  F. J. Lopez-Jaramillo, A. Vargas-Berenguel, L. Garcia-Fuentes
Crystal Structure Of Hgstp1-1 Complexed With Ferrocene-Glutathione Conjugate
To Be Published
PubMed: search

(-) Compounds

Molecule 1 - GLUTATHIONE S-TRANSFERASE P
    Chains: A, B
    EC Number: 2.5.1.18
    Engineered: YES
    Expression System: ESCHERICHIA COLI
    Expression System Taxid: 562
    Gene: GSTP1, FAEES3, GST3
    Mutation: YES
    Organism Common: HUMAN
    Organism Scientific: HOMO SAPIENS
    Organism Taxid: 9606
    Synonym: GST CLASS-PI,GSTP1-1

 Structural Features

(-) Chains, Units

  12
Asymmetric/Biological Unit : AB

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (2, 13)

Asymmetric/Biological Unit (2, 13)
No.NameCountTypeFull Name
16SG2Ligand/IonS-[N-(FERROCENYLMETHYL)CARBAMOYLMETHYL]-GLUTATHIONE
2AZI11Ligand/IonAZIDE ION

(-) Sites  (13, 13)

Asymmetric Unit (13, 13)
No.NameEvidenceResiduesDescription
01AC1SOFTWARE6SG A:307 , HOH A:454 , HOH A:459 , HOH A:510binding site for residue AZI A 301
02AC2SOFTWAREARG A:13 , ILE A:104 , 6SG A:307 , HOH A:459 , HOH A:467 , HOH A:470 , HOH A:473binding site for residue AZI A 302
03AC3SOFTWAREGLN A:147 , ILE A:148 , ARG A:186binding site for residue AZI A 303
04AC4SOFTWAREGLU A:97 , CYS A:101 , HOH A:402 , ASP B:98 , AZI B:304 , HOH B:419binding site for residue AZI A 304
05AC5SOFTWAREASP A:171 , HOH A:407 , GLU B:30 , VAL B:32binding site for residue AZI A 305
06AC6SOFTWAREASP A:57 , GLY A:58 , HOH A:505binding site for residue AZI A 306
07AC7SOFTWARETYR A:7 , PHE A:8 , VAL A:10 , ARG A:13 , VAL A:35 , TRP A:38 , LYS A:44 , GLY A:50 , GLN A:51 , LEU A:52 , GLN A:64 , SER A:65 , TYR A:108 , GLY A:205 , AZI A:301 , AZI A:302 , HOH A:402 , HOH A:454 , HOH A:473 , HOH A:519 , ASP B:98binding site for residue 6SG A 307
08AC8SOFTWAREILE B:104 , 6SG B:306 , HOH B:413 , HOH B:433 , HOH B:503 , HOH B:540binding site for residue AZI B 301
09AC9SOFTWAREGLN B:147 , ILE B:148 , ARG B:186binding site for residue AZI B 302
10AD1SOFTWAREARG B:182 , HOH B:439binding site for residue AZI B 303
11AD2SOFTWARECYS A:101 , AZI A:304 , CYS B:101 , HOH B:460 , HOH B:498 , HOH B:533binding site for residue AZI B 304
12AD3SOFTWAREARG A:74 , ARG B:74 , TYR B:79 , HOH B:550binding site for residue AZI B 305
13AD4SOFTWAREASP A:98 , TYR B:7 , PHE B:8 , ARG B:13 , TRP B:38 , LYS B:44 , GLN B:51 , LEU B:52 , GLN B:64 , SER B:65 , TYR B:108 , GLY B:205 , AZI B:301 , HOH B:433 , HOH B:470 , HOH B:507 , HOH B:509 , HOH B:541 , HOH B:552binding site for residue 6SG B 306

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 5L6X)

(-) Cis Peptide Bonds  (2, 2)

Asymmetric/Biological Unit
No.Residues
1Leu A:52 -Pro A:53
2Leu B:52 -Pro B:53

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 5L6X)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 5L6X)

(-) Exons   (0, 0)

(no "Exon" information available for 5L6X)

(-) 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:210
                                                                                                                                                                                                                                                  
               SCOP domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ SCOP domains
               CATH domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ CATH domains
               Pfam domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ Pfam domains
         Sec.struct. author ...eeeee...hhhhhhhhhhhhhh....eeee.hhhhhhhhhhhhhh......eeee..eeeehhhhhhhhhhhhh.....hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhhhhhhh.hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh......... Sec.struct. author
                 SAPs(SNPs) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ SAPs(SNPs)
                    PROSITE ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ PROSITE
                 Transcript ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ Transcript
                 5l6x A   0 MAPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ 209
                                     9        19        29        39        49        59        69        79        89        99       109       119       129       139       149       159       169       179       189       199       209


Chain B from PDB  Type:PROTEIN  Length:208
                                                                                                                                                                                                                                                
               SCOP domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author .eeeee...hhhhhhhhhhhhhh...eeeee.hhhhhhhhhhhhhh......eeee..eeeehhhhhhhhhhhhhh....hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhhhhhhh......hhhhhhhhhhhhhhhhhhhhhhhhhhhh......... Sec.struct. author
                 SAPs(SNPs) ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5l6x B   2 PYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ 209
                                    11        21        31        41        51        61        71        81        91       101       111       121       131       141       151       161       171       181       191       201
   Legend:   → Mismatch (orange background)
  - → Gap (green background, '-', border residues have a numbering label)
    → Modified Residue (blue background, lower-case, 'x' indicates undefined single-letter code, labelled with number + name)
  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 5L6X)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 5L6X)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 5L6X)

(-) Gene Ontology  (63, 63)

Asymmetric/Biological Unit(hide GO term definitions)

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  Cis Peptide Bonds
    Leu A:52 - Pro A:53   [ RasMol ]  
    Leu B:52 - Pro B:53   [ RasMol ]  
 

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 Related Entries

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

UniProtKB/Swiss-Prot
        GSTP1_HUMAN | P09211: 10gs 11gs 12gs 13gs 14gs 16gs 17gs 18gs 19gs 1aqv 1aqw 1aqx 1eog 1eoh 1gss 1kbn 1lbk 1md3 1md4 1pgt 1px6 1px7 1zgn 20gs 22gs 2a2r 2a2s 2gss 2j9h 2pgt 3csh 3csi 3csj 3dd3 3dgq 3gss 3gus 3hjm 3hjo 3hkr 3ie3 3km6 3kmn 3kmo 3n9j 3pgt 4gss 4pgt 5dak 5dal 5dcg 5ddl 5djl 5djm 5gss 5j41 5jcw 6gss 7gss 8gss 9gss

(-) Related Entries Specified in the PDB File

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