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(-) Description

Title :  STRUCTURE OF THE Y34NS91G DOUBLE MUTANT OF DEHALOPEROXIDASE FROM AMPHITRITE ORNATA WITH 2,4,6-TRICHLOROPHENOL
 
Authors :  C. Wang, L. Lovelace, L. Lebioda
Date :  08 May 13  (Deposition) - 04 Sep 13  (Release) - 25 Dec 13  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  1.78
Chains :  Asym. Unit :  A,B
Biol. Unit 1:  A  (1x)
Biol. Unit 2:  B  (1x)
Keywords :  Globin, Oxygen Storage, Peroxidase, Oxidoreductase, Oxidoreductase- Oxidoreductase Inhibitor Complex (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  C. Wang, L. L. Lovelace, S. Sun, J. H. Dawson, L. Lebioda
Complexes Of Dual-Function Hemoglobin/Dehaloperoxidase With Substrate 2, 4, 6-Trichlorophenol Are Inhibitory And Indicate Binding Of Halophenol To Compound I.
Biochemistry V. 52 6203 2013
PubMed-ID: 23952341  |  Reference-DOI: 10.1021/BI400627W

(-) Compounds

Molecule 1 - DEHALOPEROXIDASE A
    Chains: A, B
    Engineered: YES
    Expression System: ESCHERICHIA COLI
    Expression System Plasmid: PET16
    Expression System Taxid: 562
    Expression System Vector Type: PLASMID
    Mutation: YES
    Organism Scientific: AMPHITRITE ORNATA
    Organism Taxid: 129555

 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  (3, 7)

Asymmetric Unit (3, 7)
No.NameCountTypeFull Name
1HEM2Ligand/IonPROTOPORPHYRIN IX CONTAINING FE
2SO42Ligand/IonSULFATE ION
3T6C3Ligand/Ion2,4,6-TRICHLOROPHENOL
Biological Unit 1 (2, 3)
No.NameCountTypeFull Name
1HEM1Ligand/IonPROTOPORPHYRIN IX CONTAINING FE
2SO4-1Ligand/IonSULFATE ION
3T6C2Ligand/Ion2,4,6-TRICHLOROPHENOL
Biological Unit 2 (3, 4)
No.NameCountTypeFull Name
1HEM1Ligand/IonPROTOPORPHYRIN IX CONTAINING FE
2SO42Ligand/IonSULFATE ION
3T6C1Ligand/Ion2,4,6-TRICHLOROPHENOL

(-) Sites  (7, 7)

Asymmetric Unit (7, 7)
No.NameEvidenceResiduesDescription
1AC1SOFTWAREGLU A:31 , PHE A:35 , HIS A:55 , LYS A:58 , VAL A:59 , MET A:63 , LEU A:83 , MET A:86 , GLN A:88 , HIS A:89 , LEU A:92 , ASN A:96 , PHE A:97 , LEU A:127 , T6C A:202 , T6C A:203BINDING SITE FOR RESIDUE HEM A 201
2AC2SOFTWAREPHE A:21 , PHE A:35 , TYR A:38 , HIS A:55 , VAL A:59 , HEM A:201 , T6C A:203 , HOH A:382BINDING SITE FOR RESIDUE T6C A 202
3AC3SOFTWAREILE A:20 , PHE A:21 , PHE A:24 , THR A:56 , VAL A:59 , PHE A:60 , LEU A:100 , HEM A:201 , T6C A:202BINDING SITE FOR RESIDUE T6C A 203
4AC4SOFTWAREHIS B:55 , LYS B:58 , VAL B:59 , MET B:63 , MET B:86 , GLN B:88 , HIS B:89 , LEU B:92 , PHE B:97 , T6C B:202BINDING SITE FOR RESIDUE HEM B 201
5AC5SOFTWAREPHE B:21 , PHE B:35 , TYR B:38 , HIS B:55 , THR B:56 , VAL B:59 , HEM B:201 , HOH B:413BINDING SITE FOR RESIDUE T6C B 202
6AC6SOFTWAREARG A:32 , GLY A:40 , HOH A:331 , GLY B:1 , PHE B:2 , LYS B:3 , ASP B:116 , HOH B:310 , HOH B:330 , HOH B:343 , HOH B:357BINDING SITE FOR RESIDUE SO4 B 203
7AC7SOFTWAREGLY A:1 , PHE A:2 , LYS A:3 , HOH A:319 , ARG B:32 , VAL B:39 , GLY B:40 , HOH B:348BINDING SITE FOR RESIDUE SO4 B 204

(-) SS Bonds  (0, 0)

(no "SS Bond" information available for 4KN3)

(-) Cis Peptide Bonds  (0, 0)

(no "Cis Peptide Bond" information available for 4KN3)

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

(no "SAP(SNP)/Variant" information available for 4KN3)

(-) PROSITE Motifs  (0, 0)

(no "PROSITE Motif" information available for 4KN3)

(-) Exons   (0, 0)

(no "Exon" information available for 4KN3)

(-) 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:137
                                                                                                                                                                         
               SCOP domains d4kn3a_ A: automated matches                                                                                                              SCOP domains
               CATH domains ----------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ----------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh..hhhhhh.hhhhhhhhhhhhhhhhhhhhhh.....hhhhhhhhhhhhhhh..hhhhhhhhhhhhhhhhhhh....hhhhhhhhhhhhhhhhhhh... Sec.struct. author
                 SAPs(SNPs) ----------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ----------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ----------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4kn3 A   1 GFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRNFKNYVGKSDQELKSMAKFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSGLTTGNFEKLFVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK 137
                                    10        20        30        40        50        60        70        80        90       100       110       120       130       


Chain B from PDB  Type:PROTEIN  Length:137
                                                                                                                                                                         
               SCOP domains d4kn3b_ B: automated matches                                                                                                              SCOP domains
               CATH domains ----------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains ----------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author .hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh..hhhhhhhhhhhhhhhhhhhhhhhhhhhhh.....hhhhhhhhhhhhhhh..hhhhhhhhhhhhhhhhhhh....hhhhhhhhhhhhhhhhhhh... Sec.struct. author
                 SAPs(SNPs) ----------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE ----------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript ----------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4kn3 B   1 GFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRNFKNYVGKSDQELKSMAKFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSGLTTGNFEKLFVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK 137
                                    10        20        30        40        50        60        70        80        90       100       110       120       130
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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  (1, 2)

Asymmetric Unit
(-)
Class: All alpha proteins (14657)

(-) CATH Domains  (0, 0)

(no "CATH Domain" information available for 4KN3)

(-) Pfam Domains  (0, 0)

(no "Pfam Domain" information available for 4KN3)

(-) Gene Ontology  (8, 8)

Asymmetric Unit(hide GO term definitions)

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 Related Entries

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

UniProtKB/TrEMBL
        Q9NAV8_9ANNE | Q9NAV8: 1ew6 1ewa 2qfk 2qfn 3dr9 3k3u 3kun 3kuo 3lb1 3lb2 3lb3 3lb4 3mou 3mym 3myn 3o7n 3oj1 3ok5 3ord 4dwt 4dwu 4fh6 4fh7 4gzg 4hsw 4hsx 4ilz 4jac 4jyq 4kjt 4kmv 4kmw

(-) Related Entries Specified in the PDB File

4kjt 4kmv 4kmw