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(-) Description

Title :  THE STRUCTURE OF A NOVEL THERMOPHILIC ESTERASE FROM THE PLANCTOMYCETES SPECIES, THERMOGUTTA TERRIFONTIS, EST2-PROPIONATE BOUND
 
Authors :  C. Sayer, Z. Szabo, M. N. Isupov, C. Ingham, J. A. Littlechild
Date :  10 Sep 15  (Deposition) - 09 Dec 15  (Release) - 03 May 17  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  1.71
Chains :  Asym./Biol. Unit :  A
Keywords :  Hydrolase, Carboxyl Esterase (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  C. Sayer, Z. Szabo, M. N. Isupov, C. Ingham, J. A. Littlechild
The Structure Of A Novel Thermophilic Esterase From The Planctomycetes Species, Thermogutta Terrifontis Reveals An Open Active Site Due To A Minimal 'Cap' Domain.
Front. Microbiol. V. 6 1294 2015
PubMed-ID: 26635762  |  Reference-DOI: 10.3389/FMICB.2015.01294

(-) Compounds

Molecule 1 - ESTERASE
    Chains: A
    EC Number: 3.1.1.1
    Engineered: YES
    Expression System: ESCHERICHIA COLI
    Expression System Strain: BL21(DE3)
    Expression System Taxid: 469008
    Expression System Vector: PLATE31
    Expression System Vector Type: PLASMID
    Organism Scientific: THERMOGUTTA TERRIFONTIS
    Organism Taxid: 1331910
    Strain: R1

 Structural Features

(-) Chains, Units

  1
Asymmetric/Biological Unit : A

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (5, 13)

Asymmetric/Biological Unit (5, 13)
No.NameCountTypeFull Name
1CL1Ligand/IonCHLORIDE ION
2EDO5Ligand/Ion1,2-ETHANEDIOL
3PEG4Ligand/IonDI(HYDROXYETHYL)ETHER
4PG42Ligand/IonTETRAETHYLENE GLYCOL
5PPI1Ligand/IonPROPANOIC ACID

(-) Sites  (13, 13)

Asymmetric Unit (13, 13)
No.NameEvidenceResiduesDescription
01AC1SOFTWAREVAL A:138 , ASP A:140 , GLN A:153 , HOH A:2146 , HOH A:2224BINDING SITE FOR RESIDUE PG4 A 1283
02AC2SOFTWAREGLN A:118 , THR A:149 , SER A:151 , GLN A:153 , ASN A:155 , HOH A:2133 , HOH A:2134 , HOH A:2147 , HOH A:2226BINDING SITE FOR RESIDUE PG4 A 1284
03AC3SOFTWAREGLY A:53 , GLY A:54 , SER A:126 , ALA A:127 , HIS A:248 , PEG A:1286 , HOH A:2072BINDING SITE FOR RESIDUE PPI A 1285
04AC4SOFTWAREPPI A:1285BINDING SITE FOR RESIDUE PEG A 1286
05AC5SOFTWAREGLY A:54 , GLN A:56 , ARG A:187 , HOH A:2076 , HOH A:2114BINDING SITE FOR RESIDUE PEG A 1287
06AC6SOFTWAREVAL A:19 , TYR A:20 , LYS A:22 , TRP A:105 , GLU A:270 , GLU A:274 , HOH A:2029 , HOH A:2033 , HOH A:2141BINDING SITE FOR RESIDUE PEG A 1288
07AC7SOFTWAREASP A:42 , ARG A:44 , EDO A:1293 , HOH A:2059 , HOH A:2227BINDING SITE FOR RESIDUE PEG A 1289
08AC8SOFTWAREARG A:168BINDING SITE FOR RESIDUE EDO A 1290
09AC9SOFTWARESER A:86 , ARG A:87 , ASN A:89BINDING SITE FOR RESIDUE EDO A 1291
10BC1SOFTWAREALA A:61 , PHE A:253BINDING SITE FOR RESIDUE EDO A 1292
11BC2SOFTWARELYS A:119 , PHE A:277 , PEG A:1289BINDING SITE FOR RESIDUE EDO A 1293
12BC3SOFTWAREHIS A:248 , GLY A:249 , PHE A:250 , ARG A:255 , HOH A:2200 , HOH A:2208BINDING SITE FOR RESIDUE EDO A 1294
13BC4SOFTWAREASN A:217 , HIS A:248 , HOH A:2179 , HOH A:2180BINDING SITE FOR RESIDUE CL A 1295

(-) SS Bonds  (0, 0)

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

(-) Cis Peptide Bonds  (1, 1)

Asymmetric/Biological Unit
No.Residues
1Tyr A:8 -Pro A:9

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

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

(-) PROSITE Motifs  (0, 0)

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

(-) Exons   (0, 0)

(no "Exon" information available for 5AOA)

(-) 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:272
                                                                                                                                                                                                                                                                                                                
               SCOP domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ..........eeeeeeee..eeeeeeee..........eeeeeee........hhhhhhhhhhhhhhh..eeeee...hhhhhh.hhhhhhhhhhhhhhhhhhhhhhhheeeeeeeeeeehhhhhhhhhhhhh.................eeeee...........hhhhhhhhhhhhh.hhhhhhhhhhh......eeeeee......hhhhhhhhhhhhhhh...eeeeee...........hhhhhhhhhhhhhhhhhhhhh....... Sec.struct. author
                 SAPs(SNPs) -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5aoa A   6 LRYPPEMPGAEVKVYKKVDNVDLKLYIYKPADWKPADRRSAIVFFFGGGWQSGSPAQFRPQCEYFAGRGMVAMAADYRVGSRHNVKVADCVADAKSAIRWVRQHAAELGVDPQKIVASGGSAGGHLAACTVMVPDLEAPEEDHTISSQANAAILFNPVLILSREGLRQDWEERLRERLGTEPKAVSPYHHIRAGLPPMIIFHGTADNTVPFETIRLFAEAMKKAGNRCELVPFEGAAHGFFNFGRGDNLAYQKTLELADEFLVEIGFLAPKG 282
                                    15        25        35        45        55        65        75        85        95       105       115       125       135       145       155       165     ||180       190       200       210       220       230       240       250       260       270       280  
                                                                                                                                                                                               171|                                                                                                         
                                                                                                                                                                                                177
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  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 5AOA)

(-) CATH Domains  (0, 0)

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

(-) Pfam Domains  (0, 0)

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

(-) Gene Ontology  (0, 0)

Asymmetric/Biological Unit(hide GO term definitions)
    (no "Gene Ontology" information available for 5AOA)

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 Related Entries

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

UniProtKB/TrEMBL
        A0A0X1KHD1_9 | A0A0X1KHD1: 5ao9 5aob 5aoc

(-) Related Entries Specified in the PDB File

5ao9 THE STRUCTURE OF A NOVEL THERMOPHILIC ESTERASE FROM THE PLANCTOMYCETES SPECIES, THERMOGUTTA TERRIFONTIS, EST2- NATIVE
5aob THE STRUCTURE OF A NOVEL THERMOPHILIC ESTERASE FROM THE PLANCTOMYCETES SPECIES, THERMOGUTTA TERRIFONTIS, EST2- BUTYRATE BOUND
5aoc THE STRUCTURE OF A NOVEL THERMOPHILIC ESTERASE FROM THE PLANCTOMYCETES SPECIES, THERMOGUTTA TERRIFONTIS, EST2- VALERATE BOUND