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(-) Description

Title :  THE COMPLEX STRUCTURE OF POPH S172C WITH LIGAND, ACA
 
Authors :  Y. Yang, T. P. Ko, J. H. Li, L. Liu, C. H. Huang, H. C. Chan, F. F. Ren, D. X. Ji J. Wang, R. T. Guo, J. Chen, G. C. Du
Date :  08 Nov 13  (Deposition) - 24 Sep 14  (Release) - 24 Sep 14  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  1.67
Chains :  Asym./Biol. Unit :  A
Keywords :  Alpha/Beta-Hydrolase, Oxi-Polyvinyl Alcohol Hydrolase, Hydrolase (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  Y. Yang, T. P. Ko, L. Liu, J. Li, C. H. Huang, H. C. Chan, F. Ren, D. Jia, A. H. -J. Wang, R. T. Guo, J. Chen, G. Du
Structural Insights Into Enzymatic Degradation Of Oxidized Polyvinyl Alcohol
Chembiochem V. 15 1882 2014
PubMed-ID: 25044912  |  Reference-DOI: 10.1002/CBIC.201402166

(-) Compounds

Molecule 1 - OXIDIZED POLYVINYL ALCOHOL HYDROLASE
    Chains: A
    EC Number: 3.7.1.7
    Engineered: YES
    Expression System: ESCHERICHIA COLI
    Expression System Plasmid: PET32A
    Expression System Strain: BL21(DE3)
    Expression System Taxid: 562
    Expression System Vector Type: PLASMID
    Fragment: UNP RESIDUES 30-379
    Gene: PVAB
    Mutation: YES
    Organism Scientific: PSEUDOMONAS SP.
    Organism Taxid: 306
    Strain: VM15C
    Synonym: OPH, OXIDIZED PVA HYDROLASE, BETA-DIKETONE HYDROLASE

 Structural Features

(-) Chains, Units

  1
Asymmetric/Biological Unit : A

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (3, 3)

Asymmetric/Biological Unit (3, 3)
No.NameCountTypeFull Name
1CIT1Ligand/IonCITRIC ACID
2OCS1Mod. Amino AcidCYSTEINESULFONIC ACID
3P2D1Ligand/IonPENTANE-2,4-DIONE

(-) Sites  (2, 2)

Asymmetric Unit (2, 2)
No.NameEvidenceResiduesDescription
1AC1SOFTWAREASN A:120 , TRP A:121 , OCS A:172 , TYR A:200 , TRP A:255 , TYR A:270 , HOH A:1123 , HOH A:1227BINDING SITE FOR RESIDUE P2D A 901
2AC2SOFTWAREARG A:110 , ASN A:304 , THR A:305 , GLN A:306 , GLU A:307 , ARG A:310 , HOH A:1060 , HOH A:1072 , HOH A:1295BINDING SITE FOR RESIDUE CIT A 902

(-) SS Bonds  (4, 4)

Asymmetric/Biological Unit
No.Residues
1A:22 -A:154
2A:99 -A:111
3A:257 -A:267
4A:292 -A:339

(-) Cis Peptide Bonds  (1, 1)

Asymmetric/Biological Unit
No.Residues
1Tyr A:233 -Pro A:234

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 3WL7)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 3WL7)

(-) Exons   (0, 0)

(no "Exon" information available for 3WL7)

(-) 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:336
 aligned with OPH_PSESP | Q9LCQ7 from UniProtKB/Swiss-Prot  Length:379

    Alignment length:336
                                                                                                                                                                                                                                                                                                                                                                    379     
                                    58        68        78        88        98       108       118       128       138       148       158       168       178       188       198       208       218       228       238       248       258       268       278       288       298       308       318       328       338       348       358       368       378|     
            OPH_PSESP    49 VKWECPAGYEVKEGLNVDFPHKGMKRAFIVYPAKNVSGPAPVWVPMTGSVESTNDNLTVARSGANSILADHGYTVIAPVRACANQDPNIRGERCNGPGSNGWNWNPWFEGRAADPSGEHWKNDEGPDSSFFVAMVQCVGTKYKLDARRLFLGGISSGGTMTNRALLFRSNFWAGGLPISGEWYVTSDDGTPLSFDDARAAVAAAPTKIHQGRVGPYPLPAKVGPLIVMTVWGGEKDLWNCTRPDGSRFLCADYRPSTQAGSNFFSAQPDVVHVACSSTHGHMWPQLNTQEFNRWALDTLASHPKGSDPRSFKLTQPPEGYTCHVGPFTGLY-----   -
               SCOP domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ SCOP domains
               CATH domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ CATH domains
               Pfam domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ Pfam domains
         Sec.struct. author .............eeeeeeee..eeeeeeee........eeeeeee.....hhhhhhhhhhhhhhhhhhhhh.eeeee.hhhhh.............................hhhhhhhhh..hhhhhhhhhhhhhhh....eeeeeeeeeeehhhhhhhhhhhhhh.....eeeee..............hhhhhhhhhhhh....................eeeeeee.....eeeee.....eeeeeehhhhhhhhhhhhhhh..eeeeeee..........hhhhhhhhhhhhhhh.....hhhhh.........eeee............ Sec.struct. author
                 SAPs(SNPs) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ SAPs(SNPs)
                    PROSITE ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ PROSITE
                 Transcript ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ Transcript
                 3wl7 A  18 VKWECPAGYEVKEGLNVDFPHKGMKRAFIVYPAKNVSGPAPVWVPMTGSVESTNDNLTVARSGANSILADHGYTVIAPVRACANQDPNIRGERCNGPGSNGWNWNPWFEGRAADPSGEHWKNDEGPDSSFFVAMVQCVGTKYKLDARRLFLGGIcSGGTMTNRALLFRSNFWAGGLPISGEWYVTSDDGTPLSFDDARAAVAAAPTKIHQGRVGPYPLPAKVGPLIVMTVWGGEKDLWNCTRPDGSRFLCADYRPSTQAGSNFFSAQPDVVHVACSSTHGHMWPQLNTQEFNRWALDTLASHPKGSDPRSFKLTQPPEGYTCHVGPFTGLYASAWS 353
                                    27        37        47        57        67        77        87        97       107       117       127       137       147       157       167    |  177       187       197       207       217       227       237       247       257       267       277       287       297       307       317       327       337       347      
                                                                                                                                                                                    172-OCS
   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 3WL7)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 3WL7)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 3WL7)

(-) Gene Ontology  (2, 2)

Asymmetric/Biological Unit(hide GO term definitions)
Chain A   (OPH_PSESP | Q9LCQ7)
molecular function
    GO:0047699    beta-diketone hydrolase activity    Catalysis of the reaction: H(2)O + nonane-4,6-dione = butanoate + H(+) + pentan-2-one.
    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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  3wl7
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  3.7.1.7
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 Related Entries

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

UniProtKB/Swiss-Prot
        OPH_PSESP | Q9LCQ7: 3wl5 3wl6 3wl8 3wwc 3wwd 3wwe

(-) Related Entries Specified in the PDB File

3wl5 3wl6 3wl8 3wla