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(-) Description

Title :  CRYSTAL STRUCTURE OF ARTHROBACTER SP. STRAIN SU 4-HYDROXYBENZOYL COA THIOESTERASE MUTANT Q58A COMPLEXED WITH 4-HYDROXYBENZOIC ACID AND COA
 
Authors :  H. M. Holden, J. B. Thoden, F. Song, Z. Zhuang, M. Trujillo, D. Dunaway-M
Date :  15 Mar 11  (Deposition) - 28 Mar 12  (Release) - 19 Sep 12  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  1.80
Chains :  Asym. Unit :  A,B
Biol. Unit 1:  A,B  (2x)
Keywords :  Thioesterase, Hotdog-Fold, Hydrolase, 4-Hydroxybenzoyl-Coa (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  F. Song, J. B. Thoden, Z. Zhuang, J. Latham, M. Trujillo, H. M. Holden, D. Dunaway-Mariano
The Catalytic Mechanism Of The Hotdog-Fold Enzyme Superfamily 4-Hydroxybenzoyl-Coa Thioesterase From Arthrobacter Sp. Strain Su.
Biochemistry V. 51 7000 2012
PubMed-ID: 22873756  |  Reference-DOI: 10.1021/BI301059M

(-) Compounds

Molecule 1 - 4-HYDROXYBENZOYL-COA THIOESTERASE
    Chains: A, B
    EC Number: 3.1.2.23
    Engineered: YES
    Expression System: ESCHERICHIA COLI
    Expression System Plasmid: PET23B
    Expression System Strain: BL21
    Expression System Taxid: 511693
    Expression System Vector Type: PLASMID
    Gene: FCBC, FCBC1
    Mutation: YES
    Organism Scientific: ARTHROBACTER SP.
    Organism Taxid: 1667
    Synonym: 4-HBA-COA THIOESTERASE

 Structural Features

(-) Chains, Units

  12
Asymmetric Unit : AB
Biological Unit 1 (2x): AB

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (2, 4)

Asymmetric Unit (2, 4)
No.NameCountTypeFull Name
1COA2Ligand/IonCOENZYME A
2PHB2Ligand/IonP-HYDROXYBENZOIC ACID
Biological Unit 1 (2, 8)
No.NameCountTypeFull Name
1COA4Ligand/IonCOENZYME A
2PHB4Ligand/IonP-HYDROXYBENZOIC ACID

(-) Sites  (4, 4)

Asymmetric Unit (4, 4)
No.NameEvidenceResiduesDescription
1AC1SOFTWAREMET A:90 , GLY A:93 , HIS A:117 , GLY A:119 , SER A:120 , THR A:121 , THR A:122 , ARG A:147 , PRO A:148 , ARG A:150 , PHB A:171 , HOH A:619 , HOH A:719 , HOH A:724 , VAL B:63 , PHE B:100 , PHE B:101 , ARG B:102 , PRO B:103BINDING SITE FOR RESIDUE COA A 170
2AC2SOFTWARELEU A:15 , GLU A:73 , MET A:74 , THR A:77 , GLU A:78 , VAL A:92 , GLY A:93 , COA A:170 , HOH A:640 , ALA B:58 , TRP B:60 , HIS B:64 , GLY B:65BINDING SITE FOR RESIDUE PHB A 171
3AC3SOFTWAREVAL A:63 , PHE A:100 , PHE A:101 , ARG A:102 , PRO A:103 , HOH A:604 , HOH A:699 , HOH A:741 , HOH A:1083 , HOH A:1139 , MET B:90 , GLY B:93 , HIS B:117 , GLY B:119 , SER B:120 , THR B:121 , THR B:122 , ARG B:147 , PRO B:148 , ARG B:150 , PHB B:171 , HOH B:753BINDING SITE FOR RESIDUE COA A 152
4AC4SOFTWAREALA A:58 , TRP A:60 , HIS A:64 , GLY A:65 , COA A:152 , LEU B:15 , GLU B:73 , MET B:74 , THR B:77 , GLU B:78 , GLY B:93 , HOH B:605BINDING SITE FOR RESIDUE PHB B 171

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 3R3A)

(-) Cis Peptide Bonds  (0, 0)

(no "Cis Peptide Bond" information available for 3R3A)

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 3R3A)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 3R3A)

(-) Exons   (0, 0)

(no "Exon" information available for 3R3A)

(-) 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:141
 aligned with 4HBT_ARTSP | Q04416 from UniProtKB/Swiss-Prot  Length:151

    Alignment length:141
                                    20        30        40        50        60        70        80        90       100       110       120       130       140       150 
           4HBT_ARTSP    11 TGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD 151
               SCOP domains d3r3aa_ A: automated matches                                                                                                                  SCOP domains
               CATH domains --------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains --------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author hhhhh.........hhhhhhhhhhh.eeeee...eeeeeee.hhhhh......hhhhhhhhhhhhhhhhhhhhhh...eeeeeeeeeeee.......eeeeeeeeeee...eeeeeeeee.....eeeeeeeeeeeee... Sec.struct. author
                 SAPs(SNPs) --------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE --------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript --------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 3r3a A  11 TGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRARWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD 151
                                    20        30        40        50        60        70        80        90       100       110       120       130       140       150 


Chain B from PDB  Type:PROTEIN  Length:140
 aligned with 4HBT_ARTSP | Q04416 from UniProtKB/Swiss-Prot  Length:151

    Alignment length:140
                                    21        31        41        51        61        71        81        91       101       111       121       131       141       151
           4HBT_ARTSP    12 GGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD 151
               SCOP domains d3r3ab_ B: automated matches                                                                                                                 SCOP domains
               CATH domains -------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains -------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author .............hhhhhhhhhhh.eeeee...eeeeeee.hhhhh......hhhhhhhhhhhhhhhhhhhhhh...eeeeeeeeeeee.......eeeeeeeeeee...eeeeeeeee.....eeeeeeeeeeeee... Sec.struct. author
                 SAPs(SNPs) -------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE -------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript -------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 3r3a B  12 GGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRARWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD 151
                                    21        31        41        51        61        71        81        91       101       111       121       131       141       151
   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  (1, 2)

Asymmetric Unit
(-)
Class: Alpha and beta proteins (a+b) (23004)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 3R3A)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 3R3A)

(-) Gene Ontology  (2, 2)

Asymmetric Unit(hide GO term definitions)
Chain A,B   (4HBT_ARTSP | Q04416)
molecular function
    GO:0018739    4-hydroxybenzoyl-CoA thioesterase activity    Catalysis of the reaction: 4-hydroxybenzoyl-CoA + H(2)O = 4-hydroxybenzoate + CoA + H(+).
    GO:0016787    hydrolase activity    Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. Hydrolase is the systematic name for any enzyme of EC class 3.

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 Related Entries

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

UniProtKB/Swiss-Prot
        4HBT_ARTSP | Q04416: 1q4s 1q4t 1q4u 3r32 3r34 3r35 3r36 3r37 3r3b 3r3c 3r3d 3r3f 3tea

(-) Related Entries Specified in the PDB File

3r32 E73A MUTANT IN COMPLEX WITH 4-HYDROXYPHENACYL COA
3r34 E73D MUTANT IN COMPLEX WITH COENZYME A
3r35 E73D MUTANT IN COMPLEX WITH 4-HYDROXYPHENACYL COA
3r36 E73Q MUTANT IN COMPLEX WITH 4-HYDROXYBENZOIC ACID
3r37 E73Q MUTANT IN COMPLEX WITH 4-HYDROXYPHENACYL COA
3r3b Q58A MUTANT IN COMPLEX WITH 4-HYDROXYPHENACYL COA
3r3c H64A MUTANT IN COMPLEX WITH 4-HYDROXYPHENACYL COA
3r3d T77S MUTANT IN COMPLEX WITH 4-HYDROXYPHENACYL COA
3r3f T77A MUTANT IN COMPLEX WITH 4-HYDROXYPHENACYL COA