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(-) Description

Title :  MONO-ZINC VIM-5 METALLO-BETA-LACTAMASE IN COMPLEX WITH (1-CHLORO-4-HYDROXYISOQUINOLINE-3-CARBONYL)-D-TRYPTOPHAN (COMPOUND 1)
 
Authors :  G. -B. Li, J. Brem, M. A. Mcdonough, C. J. Schofield
Date :  28 Feb 17  (Deposition) - 17 May 17  (Release) - 07 Jun 17  (Revision)
Method :  X-RAY DIFFRACTION
Resolution :  1.15
Chains :  Asym./Biol. Unit :  A
Keywords :  Metallo-Beta-Lactamase, Inhibitor, Complex, Antibiotic Resistance, Hydrolase (Keyword Search: [Gene Ontology, PubMed, Web (Google)] )
 
Reference :  G. B. Li, J. Brem, R. Lesniak, M. I. Abboud, C. T. Lohans, I. J. Clifton, S. Y. Yang, J. C. Jimenez-Castellanos, M. B. Avison, J. Spencer, M. A. Mcdonough, C. J. Schofield
Crystallographic Analyses Of Isoquinoline Complexes Reveal New Mode Of Metallo-Beta-Lactamase Inhibition.
Chem. Commun. (Camb. ) V. 53 5806 2017
PubMed-ID: 28470248  |  Reference-DOI: 10.1039/C7CC02394D

(-) Compounds

Molecule 1 - CLASS B METALLO-BETA-LACTAMASE
    Chains: A
    Engineered: YES
    Expression System: ESCHERICHIA COLI BL21(DE3)
    Expression System Plasmid: OPEN VECTOR BASED
    Expression System Taxid: 469008
    Expression System Vector Type: PLASMID
    Gene: BLAVIM-5
    Organism Scientific: KLEBSIELLA PNEUMONIAE
    Organism Taxid: 573
    Synonym: META-BETA-CARBAPENEM,METALLO-BETA-LACTAMASE

 Structural Features

(-) Chains, Units

  1
Asymmetric/Biological Unit : A

Summary Information (see also Sequences/Alignments below)

(-) Ligands, Modified Residues, Ions  (5, 8)

Asymmetric/Biological Unit (5, 8)
No.NameCountTypeFull Name
193W1Ligand/Ion(2~{R})-2-[(1-CHLORANYL-4-OXIDANYL-ISOQUINOLIN-3-YL)CARBONYLAMINO]-3-(1~{H}-INDOL-3-YL)PROPANOIC ACID
2CSD1Mod. Amino Acid3-SULFINOALANINE
3F2Ligand/IonFLUORIDE ION
4GOL1Ligand/IonGLYCEROL
5ZN3Ligand/IonZINC ION

(-) Sites  (7, 7)

Asymmetric Unit (7, 7)
No.NameEvidenceResiduesDescription
1AC1SOFTWAREHIS A:114 , HIS A:116 , HIS A:179 , CSD A:198 , ZN A:302 , F A:306binding site for residue ZN A 301
2AC2SOFTWAREASP A:118 , CSD A:198 , CYS A:198 , HIS A:240 , ZN A:301 , F A:306 , HOH A:553 , HOH A:573binding site for residue ZN A 302
3AC3SOFTWARE93W A:304 , HOH A:460 , HOH A:508 , HOH A:523 , HOH A:546binding site for residue ZN A 303
4AC4SOFTWARETYR A:67 , SER A:204 , ARG A:205 , THR A:206 , SER A:207 , GLY A:209 , HIS A:240 , ZN A:303 , HOH A:460 , HOH A:496 , HOH A:508 , HOH A:523 , HOH A:546 , HOH A:550binding site for residue 93W A 304
5AC5SOFTWAREGLN A:60 , ASP A:117 , HOH A:425 , HOH A:470 , HOH A:533binding site for residue GOL A 305
6AC6SOFTWAREHIS A:114 , HIS A:116 , ASP A:118 , HIS A:179 , CSD A:198 , ZN A:301 , ZN A:302 , HOH A:573binding site for residue F A 306
7AC7SOFTWAREHIS A:114 , ARG A:119 , CYS A:198 , CSD A:198 , HOH A:454binding site for residue F A 307

(-) SS Bonds  (0, 0)

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

(-) Cis Peptide Bonds  (0, 0)

(no "Cis Peptide Bond" information available for 5NAI)

 Sequence-Structure Mapping

(-) SAPs(SNPs)/Variants  (0, 0)

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(-) PROSITE Motifs  (0, 0)

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(-) Exons   (0, 0)

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(-) 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    
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SAPs(SNPs) PROSITE motifs Exons
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Chain A from PDB  Type:PROTEIN  Length:231
                                                                                                                                                                                                                                                                       
               SCOP domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SCOP domains
               CATH domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- CATH domains
               Pfam domains --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Pfam domains
         Sec.struct. author ....hhhhh.....eeeeee..eeeeeeeeee..eeeeeeeeeeee..eeeee....hhhhhhhhhhhhhhhh...eeeee....hhhhhhhhhhhhhh..eeeehhhhhhhhhhhh.....ee.........eeee..eeee...........eeee....eeeeehhh.................hhhhhhhhhhhhh....eeee.......hhhhhhhhhhhhhhhh Sec.struct. author
                 SAPs(SNPs) --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- SAPs(SNPs)
                    PROSITE --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- PROSITE
                 Transcript --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- Transcript
                 5nai A  31 GEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRKAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGcAVLALSRTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVTAHKN 261
                                    40        50        60        70        80        90       100       110       120       130       140       150       160       170       180       190       200       210       220       230       240       250       260 
                                                                                                                                                                                                 198-CSD
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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 5NAI)

(-) CATH Domains  (0, 0)

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(-) Pfam Domains  (0, 0)

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

(-) Gene Ontology  (0, 0)

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 Related Entries

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

UniProtKB/Swiss-Prot
        Q8GKX2_KLEPN | Q8GKX2: 5n55 5n58
UniProtKB/TrEMBL
        Q8GKX2_KLEPN | Q8GKX2: 5a87

(-) Related Entries Specified in the PDB File

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