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(-) Description

Title :  CRYSTAL STRUCTURE OF ENOYL-COA HYDRATASE/ISOMERASE FAMILY PROTEIN
 
Authors :  Y. Kim, X. Xu, H. Cui, J. Ng, A. Savchenko, A. Edwards, A. Joachimiak, Mid Center For Structural Genomics (Mcsg)
Date :  14 Sep 09  (Deposition) - 22 Sep 09  (Release) - 13 Jul 11  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  2.30
Chains :  Asym. Unit :  A,B
Biol. Unit 1:  A  (1x)
Biol. Unit 2:  B  (1x)
Keywords :  Alpha-Beta Structure, Structural Genomics, Psi-2, Protein Structure Initiative, Midwest Center For Structural Genomics, Mcsg, Isomerase, Lyase (Keyword Search: [Gene Ontology, PubMed, Web (Google))
 
Reference :  Y. Kim, X. Xu, H. Cui, J. Ng, A. Savchenko, A. Edwards, A. Joachimiak
Crystal Structure Of Enoyl-Coa Hydratase/Isomerase Family Protein
To Be Published
PubMed: search

(-) Compounds

Molecule 1 - ENOYL-COA HYDRATASE/ISOMERASE FAMILY PROTEIN
    ChainsA, B
    EngineeredYES
    Expression SystemESCHERICHIA COLI BL21
    Expression System StrainBL21 MAGIC
    Expression System Taxid511693
    Expression System Vector TypePLASMID
    GeneSO_1681
    Organism ScientificSHEWANELLA ONEIDENSIS
    Organism Taxid211586
    StrainMR-1

 Structural Features

(-) Chains, Units

  12
Asymmetric Unit AB
Biological Unit 1 (1x)A 
Biological Unit 2 (1x) B

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (4, 38)

Asymmetric Unit (4, 38)
No.NameCountTypeFull Name
1ACY2Ligand/IonACETIC ACID
2FMT5Ligand/IonFORMIC ACID
3GOL1Ligand/IonGLYCEROL
4MSE30Mod. Amino AcidSELENOMETHIONINE
Biological Unit 1 (4, 19)
No.NameCountTypeFull Name
1ACY1Ligand/IonACETIC ACID
2FMT2Ligand/IonFORMIC ACID
3GOL1Ligand/IonGLYCEROL
4MSE15Mod. Amino AcidSELENOMETHIONINE
Biological Unit 2 (3, 19)
No.NameCountTypeFull Name
1ACY1Ligand/IonACETIC ACID
2FMT3Ligand/IonFORMIC ACID
3GOL-1Ligand/IonGLYCEROL
4MSE15Mod. Amino AcidSELENOMETHIONINE

(-) Sites  (8, 8)

Asymmetric Unit (8, 8)
No.NameEvidenceResiduesDescription
1AC1SOFTWARESER A:225 , PRO A:226 , HIS A:301 , TYR A:304 , ILE A:305 , HOH A:393 , HOH A:426BINDING SITE FOR RESIDUE ACY A 401
2AC2SOFTWAREHIS A:301 , HOH A:393 , HOH A:542 , HOH A:579BINDING SITE FOR RESIDUE FMT A 402
3AC3SOFTWARELEU A:44 , PHE A:105BINDING SITE FOR RESIDUE FMT A 403
4AC4SOFTWAREMSE A:259 , SER A:279 , THR A:280BINDING SITE FOR RESIDUE GOL A 404
5AC5SOFTWAREGLU B:255 , SER B:256 , MSE B:259BINDING SITE FOR RESIDUE FMT B 401
6AC6SOFTWARESER B:225 , PRO B:226 , ALA B:227 , HIS B:301 , TYR B:304 , ASN B:362BINDING SITE FOR RESIDUE ACY B 402
7AC7SOFTWAREPHE B:105BINDING SITE FOR RESIDUE FMT B 403
8AC8SOFTWAREARG B:274 , HOH B:481BINDING SITE FOR RESIDUE FMT B 404

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 3JU1)

(-) Cis Peptide Bonds  (0, 0)

(no "Cis Peptide Bond" information available for 3JU1)

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 3JU1)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 3JU1)

(-) Exons   (0, 0)

(no "Exon" information available for 3JU1)

(-) 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:361
 aligned with Q8EGC3_SHEON | Q8EGC3 from UniProtKB/TrEMBL  Length:383

    Alignment length:361
                                    22        32        42        52        62        72        82        92       102       112       122       132       142       152       162       172       182       192       202       212       222       232       242       252       262       272       282       292       302       312       322       332       342       352       362       372 
         Q8EGC3_SHEON    13 ATQNVVFQTLATASGKLVGVVTLNVEKALNALDLDMVRAMTVQLNLWKKDPLIACVVLDGSGEKAFCAGGDVRALYHASVAAKGQVTEVAKVFFEEEYRLDYLLHTYGKPVLVWGDGIVMGGGLGLMAGASHKVVTETSRIAMPEVTIGLYPDVGGSYFLNRMPGKMGLFLGLTAYHMNAADACYVGLADHYLNRDDKELMFDAMATLDWSDSPALNHQRLDTMINELSNQVDIPKGDSVLAESQEMIDRLMAGSLTDIVTRMSTLSTDEAWLSKACATMLAGSPISWHLAYIQTQLGTKLSLAQCFKWELTVSVNVCAKGDFCEGVRALLIDKDKQPKWQFADVQSVPNSVIEDILTSPW 373
               SCOP domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ....eeeeeee.....eeeeeee.hhhhh...hhhhhhhhhhhhhhhhhh..eeeeeeee....eee....hhhhhhhhhhhh...hhhhhhhhhhhhhhhhhhhh....eeee...eeehhhhhhhhhh.eeee....eeehhhhhhh.....hhhhhh.....hhhhhhhhhh...hhhhhhhh....ee.hhhhhhhhhhhhhh.....hhhhhhhhhhhhhhhhhh........hhhhhhhhhhhhhh..hhhhhhhhhhhh...hhhhhhhhhhhhhhhhhhhhhhhhhhhh....hhhhhhhhhhhhhhhhhhhhhhhhhhhhhh.................hhhhhhhhhh... Sec.struct. author
                 SAPs(SNPs) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 3ju1 A  13 ATQNVVFQTLATASGKLVGVVTLNVEKALNALDLDmVRAmTVQLNLWKKDPLIACVVLDGSGEKAFCAGGDVRALYHASVAAKGQVTEVAKVFFEEEYRLDYLLHTYGKPVLVWGDGIVmGGGLGLmAGASHKVVTETSRIAmPEVTIGLYPDVGGSYFLNRmPGKmGLFLGLTAYHmNAADACYVGLADHYLNRDDKELmFDAmATLDWSDSPALNHQRLDTmINELSNQVDIPKGDSVLAESQEmIDRLmAGSLTDIVTRmSTLSTDEAWLSKACATmLAGSPISWHLAYIQTQLGTKLSLAQCFKWELTVSVNVCAKGDFCEGVRALLIDKDKQPKWQFADVQSVPNSVIEDILTSPW 373
                                    22        32        42     |  52        62        72        82        92       102       112       122       132      |142       152  |    162       172  |   |182       192       202       212|   |  222       232   |   242       252      |262 |     272  |    282       292       302       312       322       332       342       352       362       372 
                                                              48-MSE                                                                             132-MSE  |             155-MSE             175-MSE        190-MSE                213-MSE                236-MSE                259-MSE|        275-MSE          292-MSE                                                                             
                                                                  52-MSE                                                                                139-MSE                                 179-MSE                               217-MSE                                        264-MSE                                                                                                         

Chain B from PDB  Type:PROTEIN  Length:360
 aligned with Q8EGC3_SHEON | Q8EGC3 from UniProtKB/TrEMBL  Length:383

    Alignment length:360
                                    24        34        44        54        64        74        84        94       104       114       124       134       144       154       164       174       184       194       204       214       224       234       244       254       264       274       284       294       304       314       324       334       344       354       364       374
         Q8EGC3_SHEON    15 QNVVFQTLATASGKLVGVVTLNVEKALNALDLDMVRAMTVQLNLWKKDPLIACVVLDGSGEKAFCAGGDVRALYHASVAAKGQVTEVAKVFFEEEYRLDYLLHTYGKPVLVWGDGIVMGGGLGLMAGASHKVVTETSRIAMPEVTIGLYPDVGGSYFLNRMPGKMGLFLGLTAYHMNAADACYVGLADHYLNRDDKELMFDAMATLDWSDSPALNHQRLDTMINELSNQVDIPKGDSVLAESQEMIDRLMAGSLTDIVTRMSTLSTDEAWLSKACATMLAGSPISWHLAYIQTQLGTKLSLAQCFKWELTVSVNVCAKGDFCEGVRALLIDKDKQPKWQFADVQSVPNSVIEDILTSPWG 374
               SCOP domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ SCOP domains
               CATH domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ CATH domains
               Pfam domains ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ Pfam domains
         Sec.struct. author ..eeeeeee.....eeeeeee.hhhhh...hhhhhhhhhhhhhhhhhh..eeeeeeee....eee....hhhhhhhhhhhh...hhhhhhhhhhhhhhhhhhhh....eeeee..eeehhhhhhhhh..eeee....eee.hhhhhh.....hhhhhh.....hhhhhhhhhh...hhhhhhhh....ee.hhhhhhhhhhhhhhh....hhhhhhhhhhhhhhhhhhhh........hhhhhhhhhhhh..hhhhhhhhhhhh...hhhhhhhhhhhhhhhhhhhhhhhhhhhh....hhhhhhhhhhhhhhhhhhhhhhhhhhhhhh.................hhhhhhhhh..... Sec.struct. author
                 SAPs(SNPs) ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ SAPs(SNPs)
                    PROSITE ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ PROSITE
                 Transcript ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ Transcript
                 3ju1 B  15 QNVVFQTLATASGKLVGVVTLNVEKALNALDLDmVRAmTVQLNLWKKDPLIACVVLDGSGEKAFCAGGDVRALYHASVAAKGQVTEVAKVFFEEEYRLDYLLHTYGKPVLVWGDGIVmGGGLGLmAGASHKVVTETSRIAmPEVTIGLYPDVGGSYFLNRmPGKmGLFLGLTAYHmNAADACYVGLADHYLNRDDKELmFDAmATLDWSDSPALNHQRLDTmINELSNQVDIPKGDSVLAESQEmIDRLmAGSLTDIVTRmSTLSTDEAWLSKACATmLAGSPISWHLAYIQTQLGTKLSLAQCFKWELTVSVNVCAKGDFCEGVRALLIDKDKQPKWQFADVQSVPNSVIEDILTSPWG 374
                                    24        34        44   |   |54        64        74        84        94       104       114       124       134    |  144       154|      164       174|   |  184     | 194       204       214  |    224       234 |     244       254    |  264       274|      284       294       304       314       324       334       344       354       364       374
                                                            48-MSE                                                                             132-MSE  |             155-MSE             175-MSE        190-MSE                213-MSE                236-MSE                259-MSE|        275-MSE          292-MSE                                                                              
                                                                52-MSE                                                                                139-MSE                                 179-MSE                               217-MSE                                        264-MSE                                                                                                          

   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 3JU1)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 3JU1)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 3JU1)

(-) Gene Ontology  (2, 2)

Asymmetric Unit(hide GO term definitions)
Chain A,B   (Q8EGC3_SHEON | Q8EGC3)
molecular function
    GO:0003860    3-hydroxyisobutyryl-CoA hydrolase activity    Catalysis of the reaction: 3-hydroxy-2-methylpropanoyl-CoA + H2O = CoA + 3-hydroxy-2-methylpropanoate.
    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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