6CCV | pdb_00006ccv

Crystal structure of a Mycobacterium smegmatis RNA polymerase transcription initiation complex with inhibitor Rifampicin


Experimental Data Snapshot

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.05 ?
  • R-Value Free: 
    0.269 (Depositor), 0.267 (DCC) 
  • R-Value Work: 
    0.223 (Depositor), 0.225 (DCC) 
  • R-Value Observed: 
    0.224 (Depositor) 

Starting Model: experimental
View more details

wwPDB Validation   3D Report Full Report


Ligand Structure Quality Assessment 


This is version 1.4 of the entry. See complete history


Literature

Rifamycin congeners kanglemycins are active against rifampicin-resistant bacteria via a distinct mechanism.

Peek, J.Lilic, M.Montiel, D.Milshteyn, A.Woodworth, I.Biggins, J.B.Ternei, M.A.Calle, P.Y.Danziger, M.Warrier, T.Saito, K.Braffman, N.Fay, A.Glickman, M.S.Darst, S.A.Campbell, E.A.Brady, S.F.

(2018) Nat Commun 9: 4147-4147

  • DOI: https://doi.org/10.1038/s41467-018-06587-2
  • Primary Citation of Related Structures:  
    6CCE, 6CCV, 6DCF

  • PubMed Abstract: 

    Rifamycin antibiotics (Rifs) target bacterial RNA polymerases (RNAPs) and are widely used to treat infections including tuberculosis. The utility of these compounds is threatened by the increasing incidence of resistance (Rif R ). As resistance mechanisms found in clinical settings may also occur in natural environments, here we postulated that bacteria could have evolved to produce rifamycin congeners active against clinically relevant resistance phenotypes. We survey soil metagenomes and identify a tailoring enzyme-rich family of gene clusters encoding biosynthesis of rifamycin congeners (kanglemycins, Kangs) with potent in vivo and in vitro activity against the most common clinically relevant Rif R mutations. Our structural and mechanistic analyses reveal the basis for Kang inhibition of Rif R RNAP. Unlike Rifs, Kangs function through a mechanism that includes interfering with 5'-initiating substrate binding. Our results suggest that examining soil microbiomes for new analogues of clinically used antibiotics may uncover metabolites capable of circumventing clinically important resistance mechanisms.


  • Organizational Affiliation

    Laboratory of Genetically Encoded Small Molecules, The Rockefeller University, 1230 York Avenue, New York, NY, 10065, USA.


Macromolecules

Find similar proteins by:  (by identity cutoff)  |  3D Structure
Entity ID: 1
MoleculeChains Sequence LengthOrganismDetailsImage
DNA-directed RNA polymerase subunit alphaA,
B,
K [auth T]
350Mycolicibacterium smegmatis MC2 155Mutation(s): 0 
EC: 2.7.7.6
UniProt
Find proteins for A0QSL8 (Mycolicibacterium smegmatis (strain ATCC 700084 / mc(2)155))
Explore A0QSL8 
Go to UniProtKB:  A0QSL8
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA0QSL8
Sequence Annotations
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  • Reference Sequence
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Entity ID: 2
MoleculeChains Sequence LengthOrganismDetailsImage
DNA-directed RNA polymerase subunit beta1,169Mycolicibacterium smegmatis MC2 155Mutation(s): 0 
EC: 2.7.7.6
UniProt
Find proteins for P60281 (Mycolicibacterium smegmatis (strain ATCC 700084 / mc(2)155))
Explore P60281 
Go to UniProtKB:  P60281
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupP60281
Sequence Annotations
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  • Reference Sequence
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Entity ID: 3
MoleculeChains Sequence LengthOrganismDetailsImage
DNA-directed RNA polymerase subunit beta'1,317Mycolicibacterium smegmatis MC2 155Mutation(s): 0 
EC: 2.7.7.6
UniProt
Find proteins for A0QS66 (Mycolicibacterium smegmatis (strain ATCC 700084 / mc(2)155))
Explore A0QS66 
Go to UniProtKB:  A0QS66
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA0QS66
Sequence Annotations
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Entity ID: 4
MoleculeChains Sequence LengthOrganismDetailsImage
DNA-directed RNA polymerase subunit omega107Mycolicibacterium smegmatis MC2 155Mutation(s): 0 
EC: 2.7.7.6
UniProt
Find proteins for A0QWT1 (Mycolicibacterium smegmatis (strain ATCC 700084 / mc(2)155))
Explore A0QWT1 
Go to UniProtKB:  A0QWT1
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA0QWT1
Sequence Annotations
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Entity ID: 5
MoleculeChains Sequence LengthOrganismDetailsImage
RNA polymerase sigma factor SigA466Mycolicibacterium smegmatis MC2 155Mutation(s): 0 
Gene Names: sigAMSMEG_2758
UniProt
Find proteins for A0QW02 (Mycolicibacterium smegmatis (strain ATCC 700084 / mc(2)155))
Explore A0QW02 
Go to UniProtKB:  A0QW02
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA0QW02
Sequence Annotations
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  • Reference Sequence

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Entity ID: 6
MoleculeChains Sequence LengthOrganismDetailsImage
Unknown Peptide17Mycolicibacterium smegmatis MC2 155Mutation(s): 0 
Sequence Annotations
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Entity ID: 7
MoleculeChains Sequence LengthOrganismDetailsImage
RNA polymerase-binding protein RbpAH [auth J]114Mycolicibacterium smegmatis MC2 155Mutation(s): 0 
Gene Names: rbpAMSMEG_3858MSMEI_3768
UniProt
Find proteins for A0QZ11 (Mycolicibacterium smegmatis (strain ATCC 700084 / mc(2)155))
Explore A0QZ11 
Go to UniProtKB:  A0QZ11
Entity Groups  
Sequence Clusters30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt GroupA0QZ11
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Entity ID: 8
MoleculeChains LengthOrganismImage
DNA (31-MER)I [auth O]31synthetic construct
Sequence Annotations
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Entity ID: 9
MoleculeChains LengthOrganismImage
DNA (26-MER)J [auth P]26synthetic construct
Sequence Annotations
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  • Reference Sequence
Small Molecules
Ligands 5 Unique
IDChains Name / Formula / InChI Key2D Diagram3D Interactions
RFP
Query on RFP

Download Ideal Coordinates CCD File 
P [auth C]RIFAMPICIN
C43 H58 N4 O12
JQXXHWHPUNPDRT-WLSIYKJHSA-N
GLU
Query on GLU

Download Ideal Coordinates CCD File 
DA [auth D]GLUTAMIC ACID
C5 H9 N O4
WHUUTDBJXJRKMK-VKHMYHEASA-N
SO4
Query on SO4

Download Ideal Coordinates CCD File 
BA [auth D]
EA [auth F]
FA [auth F]
GA [auth F]
HA [auth F]
BA [auth D],
EA [auth F],
FA [auth F],
GA [auth F],
HA [auth F],
L [auth C],
M [auth C],
N [auth C],
Q [auth C],
U [auth D],
V [auth D],
W [auth D],
X [auth D]
SULFATE ION
O4 S
QAOWNCQODCNURD-UHFFFAOYSA-L
ZN
Query on ZN

Download Ideal Coordinates CCD File 
S [auth D],
T [auth D]
ZINC ION
Zn
PTFCDOFLOPIGGS-UHFFFAOYSA-N
EDO
Query on EDO

Download Ideal Coordinates CCD File 
AA [auth D]
CA [auth D]
IA [auth F]
JA [auth F]
O [auth C]
AA [auth D],
CA [auth D],
IA [auth F],
JA [auth F],
O [auth C],
R [auth C],
Y [auth D],
Z [auth D]
1,2-ETHANEDIOL
C2 H6 O2
LYCAIKOWRPUZTN-UHFFFAOYSA-N
Experimental Data & Validation

Experimental Data

  • Method: X-RAY DIFFRACTION
  • Resolution: 3.05 ?
  • R-Value Free:  0.269 (Depositor), 0.267 (DCC) 
  • R-Value Work:  0.223 (Depositor), 0.225 (DCC) 
  • R-Value Observed: 0.224 (Depositor) 
Space Group: P 1 21 1
Unit Cell:
Length ( ? )Angle ( ? )
a = 132.353¦Á = 90
b = 162.325¦Â = 107.37
c = 139.401¦Ã = 90
Software Package:
Software NamePurpose
PHENIXrefinement
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing

Structure Validation

View Full Validation Report



Ligand Structure Quality Assessment 


Entry History 

Deposition Data

Revision History  (Full details and data files)

  • Version 1.0: 2018-08-15
    Type: Initial release
  • Version 1.1: 2019-02-27
    Changes: Data collection, Database references
  • Version 1.2: 2019-05-15
    Changes: Author supporting evidence, Data collection
  • Version 1.3: 2023-10-04
    Changes: Data collection, Database references, Derived calculations, Refinement description
  • Version 1.4: 2024-12-25
    Changes: Advisory, Derived calculations, Structure summary
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