1GO6

Balhimycin in complex with Lys-D-ala-D-ala


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 0.98 Å
  • R-Value Free: 0.159 
  • R-Value Observed: 0.129 

wwPDB Validation   3D Report Full Report


This is version 2.4 of the entry. See complete history


Literature

Structures of Glycopeptide Antibiotics with Peptides that Model Bacterial Cell-Wall Precursors

Lehmann, C.Bunkoczi, G.Vertesy, L.Sheldrick, G.M.

(2002) J Mol Biol 318: 723

  • DOI: https://doi.org/10.1016/S0022-2836(02)00146-8
  • Primary Citation of Related Structures:  
    1GO6, 1HHU, 1HHY, 1HHZ

  • PubMed Abstract: 

    The vancomycin-related antibiotics balhimycin and degluco-balhimycin have been crystallized in complexes with di-, tri- and pentapeptides that emulate bacterial cell-wall precursors, and four structures determined at atomic resolution (<1 A). In addition to the features expected from previous structural and spectroscopic studies, two new motifs were observed that may prove important in the design of antibiotics modified to overcome bacterial resistance. A changed binding mode was found in two dipeptide complexes, and a new type of face-to-face oligomerization (in addition to the well-established back-to-back dimerization) was seen when the model peptide reaches a critical fraction of the size of the cell-wall precursor pentapeptide. The extensive interactions involving both antibiotic and peptide molecules in this interface should appreciably enhance the kinetic and thermodynamic stability of the complexes. In the pentapeptide complex, the relative positions of the peptides are close to those required for d-Ala elimination, so this structure may provide a realistic model for the prevention of the enzyme-catalyzed cell-wall crosslinking by antibiotic binding.


  • Organizational Affiliation

    Lehrstuhl für Strukturchemie, Institute für Anorganische Chemie, Universität Göttingen, Tammannstrasse 4, D-37077 Göttingen, Germany.


Macromolecules

Find similar proteins by:  Sequence   |   3D Structure  

Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
BALHIMYCIN7Amycolatopsis sp.Mutation(s): 0 
Sequence Annotations
Expand
  • Reference Sequence

Find similar proteins by:  Sequence   |   3D Structure  

Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
PEPTIDE LYS-DAL-DAL
B, D, F, H
3synthetic constructMutation(s): 0 
Sequence Annotations
Expand
  • Reference Sequence
Small Molecules
Ligands 5 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
CIT
Query on CIT

Download Ideal Coordinates CCD File 
BA [auth K],
FA [auth M],
IA [auth O],
S [auth E],
X [auth I]
CITRIC ACID
C6 H8 O7
KRKNYBCHXYNGOX-UHFFFAOYSA-N
BGC
Query on BGC

Download Ideal Coordinates CCD File 
DA [auth M]
GA [auth O]
M [auth A]
O [auth C]
Q [auth E]
DA [auth M],
GA [auth O],
M [auth A],
O [auth C],
Q [auth E],
T [auth G],
V [auth I],
Z [auth K]
beta-D-glucopyranose
C6 H12 O6
WQZGKKKJIJFFOK-VFUOTHLCSA-N
DVC
Query on DVC

Download Ideal Coordinates CCD File 
AA [auth K]
EA [auth M]
HA [auth O]
N [auth A]
P [auth C]
AA [auth K],
EA [auth M],
HA [auth O],
N [auth A],
P [auth C],
R [auth E],
U [auth G],
W [auth I]
(2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol
C7 H15 N O4
ATGUYZRYRGIDLC-JKUQZMGJSA-N
MPD
Query on MPD

Download Ideal Coordinates CCD File 
CA [auth K](4S)-2-METHYL-2,4-PENTANEDIOL
C6 H14 O2
SVTBMSDMJJWYQN-YFKPBYRVSA-N
MRD
Query on MRD

Download Ideal Coordinates CCD File 
Y [auth I](4R)-2-METHYLPENTANE-2,4-DIOL
C6 H14 O2
SVTBMSDMJJWYQN-RXMQYKEDSA-N
Modified Residues  1 Unique
IDChains TypeFormula2D DiagramParent
OMY
Query on OMY
A
C
E
G
I
A,
C,
E,
G,
I,
J [auth K],
K [auth M],
L [auth O]
L-PEPTIDE LINKINGC9 H10 Cl N O4TYR
Biologically Interesting Molecules (External Reference) 1 Unique
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 0.98 Å
  • R-Value Free: 0.159 
  • R-Value Observed: 0.129 
  • Space Group: P 21 21 2
Unit Cell:
Length ( Å )Angle ( ˚ )
a = 88.927α = 90
b = 28.025β = 90
c = 50.707γ = 90
Software Package:
Software NamePurpose
SHELXL-97refinement
DENZOdata reduction
SCALEPACKdata scaling
SHELXDphasing

Structure Validation

View Full Validation Report



Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2002-06-13
    Type: Initial release
  • Version 1.1: 2011-07-13
    Changes: Atomic model, Database references, Derived calculations, Structure summary, Version format compliance
  • Version 1.2: 2012-07-25
    Changes: Atomic model, Non-polymer description, Other
  • Version 1.3: 2012-11-30
    Changes: Other
  • Version 1.4: 2013-02-27
    Changes: Derived calculations
  • Version 1.5: 2013-03-20
    Changes: Derived calculations
  • Version 1.6: 2017-02-08
    Changes: Source and taxonomy
  • Version 2.0: 2019-04-24
    Changes: Data collection, Derived calculations, Other, Polymer sequence
  • Version 2.1: 2019-05-22
    Changes: Data collection, Refinement description
  • Version 2.2: 2019-07-10
    Changes: Data collection
  • Version 2.3: 2019-07-24
    Changes: Data collection
  • Version 2.4: 2020-07-29
    Type: Remediation
    Reason: Carbohydrate remediation
    Changes: Data collection, Derived calculations, Structure summary