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(-) Description

Title :  HIGH-RESOLUTION STRUCTURE OF TXTE IN THE ABSENCE OF SUBSTRATE
 
Authors :  J. K. B. Cahn, S. C. Dodani, S. Brinkmann-Chen, T. Heinsich, J. A. Mcinto F. H. Arnold
Date :  08 Jun 14  (Deposition) - 10 Sep 14  (Release) - 15 Oct 14  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  1.18
Chains :  Asym./Biol. Unit :  A
Keywords :  Cytochrome, P450, Heme, Nitration, Oxidoreductase (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  S. C. Dodani, J. K. Cahn, T. Heinisch, S. Brinkmann-Chen, J. A. Mcintosh, F. H. Arnold
Structural, Functional, And Spectroscopic Characterization Of The Substrate Scope Of The Novel Nitrating Cytochrome P450 Txte.
Chembiochem V. 15 2259 2014
PubMed-ID: 25182183  |  Reference-DOI: 10.1002/CBIC.201402241

(-) Compounds

Molecule 1 - PUTATIVE P450-LIKE PROTEIN
    Chains: A
    Engineered: YES
    Expression System: ESCHERICHIA COLI
    Expression System Plasmid: PET28B+
    Expression System Strain: BL21(DE3)
    Expression System Taxid: 469008
    Expression System Vector Type: PLASMID
    Gene: SCAB_31831
    Organism Scientific: STREPTOMYCES SCABIES
    Organism Taxid: 680198
    Strain: 87.22

 Structural Features

(-) Chains, Units

  1
Asymmetric/Biological Unit : A

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (4, 11)

Asymmetric/Biological Unit (4, 11)
No.NameCountTypeFull Name
1GOL4Ligand/IonGLYCEROL
2HEM1Ligand/IonPROTOPORPHYRIN IX CONTAINING FE
3LI1Ligand/IonLITHIUM ION
4SO45Ligand/IonSULFATE ION

(-) Sites  (11, 11)

Asymmetric Unit (11, 11)
No.NameEvidenceResiduesDescription
01AC1SOFTWAREVAL A:87 , MET A:88 , HIS A:95 , ARG A:99 , ALA A:245 , THR A:250 , THR A:251 , SER A:254 , ASN A:293 , THR A:296 , ARG A:298 , LEU A:321 , SER A:349 , PHE A:350 , GLY A:351 , VAL A:354 , HIS A:355 , CYS A:357 , ALA A:359 , ILE A:363 , HOH A:723 , HOH A:745 , HOH A:848binding site for residue HEM A 501
02AC2SOFTWAREASP A:280 , SER A:364 , LEU A:365 , HOH A:727 , HOH A:769 , HOH A:972binding site for residue GOL A 502
03AC3SOFTWAREASN A:284 , ALA A:360 , GLN A:361 , SER A:364 , HOH A:769 , HOH A:834 , HOH A:905binding site for residue GOL A 503
04AC4SOFTWAREMET A:330 , PHE A:331 , GLU A:332 , ARG A:341 , PRO A:342 , ASN A:343binding site for residue GOL A 504
05AC5SOFTWARETHR A:2 , PRO A:4 , PRO A:266 , GLU A:270 , HOH A:651 , HOH A:699binding site for residue GOL A 505
06AC6SOFTWARETYR A:175 , ASN A:390 , GLU A:391 , ASN A:392 , ARG A:399 , LI A:507binding site for residue SO4 A 506
07AC7SOFTWAREASN A:390 , ARG A:399 , SO4 A:506 , HOH A:942binding site for residue LI A 507
08AC8SOFTWAREARG A:168 , HOH A:612 , HOH A:619 , HOH A:624 , HOH A:994binding site for residue SO4 A 508
09AC9SOFTWAREARG A:103 , THR A:107 , ARG A:108 , SO4 A:510 , HOH A:756binding site for residue SO4 A 509
10AD1SOFTWARETHR A:107 , ALA A:109 , SO4 A:509 , HOH A:713 , HOH A:756 , HOH A:867binding site for residue SO4 A 510
11AD2SOFTWAREMET A:173 , THR A:174 , TYR A:175 , ASN A:392 , GLU A:394 , PHE A:395binding site for residue SO4 A 511

(-) SS Bonds  (0, 0)

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

(-) Cis Peptide Bonds  (1, 1)

Asymmetric/Biological Unit
No.Residues
1Pro A:92 -Pro A:93

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

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

(-) PROSITE Motifs  (0, 0)

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

(-) Exons   (0, 0)

(no "Exon" information available for 4TPN)

(-) 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:386
                                                                                                                                                                                                                                                                                                                                                                                                                                  
               SCOP domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ........hhhhh..hhhhhhhhhhhh.eeeehhh.eeee.hhhhhhhhhhh..ee........hhhhhhhhhhhhhh..hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh......eeehhhhh.hhhhhhhhhhh...hhhhhhhhhhhhhhhh...hhhhhhhhhhhhhhhhhhhhh.........hhhhhhhhhhhhh...hhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhhh.....eeeee...eee..eee....eeeehhhhhh.................hhhhh...........hhhhhhhhhhhhhhhhhhhh...ee....ee........eee.eee.. Sec.struct. author
                 SAPs(SNPs) -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 4tpn A   1 MTVPSPLADPSIVPDPYPVYADLAQRRPVHWVERLNAWAVLTYADCAAGLKDPRLTADRGLPPDNIFHRWTKNVVMYTDPPLHDALRRSVRAGFTRAAHQHYDQVLQKVAHDLVASIPAGATEIDAVPALAAELPVRSAVHAFGVPEEDLGFLIPRVNTIMTYVTQEIILEKLTDLHTYASELLQGMRGKVLPDTVIARLAAAQDGLTETTPEQTVHQLALVFIALFAPTTPGSLSSGTLAFARNPRQVERFLADQACVDNTANEVLRYNASNQFTWRVAAKDVEMGGVRIEAGQTLALFLGSANRDANMFERPNDFDLDRPNSARHLSFGQGVHACLAAQLISLQLKWFYVALLNRFPGIRTAGEPIWNENLEFRSLRSLPLSLR 406
                                    10        20        30        40        50        60|       82        92       102       112       122       132       142       152       162       172  ||   190       200       210       220       230       240       250       260       270       280       290       300       310       320       330       340       350       360       370       380       390       400      
                                                                                      60|                                                                                                   175|                                                                                                                                                                                                                              
                                                                                       73                                                                                                    184
   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  (0, 0)

(no "SCOP Domain" information available for 4TPN)

(-) CATH Domains  (0, 0)

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

(-) Pfam Domains  (0, 0)

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

(-) Gene Ontology  (7, 7)

Asymmetric/Biological Unit(hide GO term definitions)

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        C9ZDC6_STRSW | C9ZDC6: 4l36 4tpo 5d3u 5d40

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4tpo