3DTG

Structural analysis of mycobacterial branched chain aminotransferase- implications for inhibitor design

PDB DOI: https://doi.org/10.2210/pdb3DTG/pdb

Classification: TRANSFERASE
Organism(s): Mycolicibacterium smegmatis
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2008-07-15 Released: 2009-06-23
Deposition Author(s): Castell, A., Unge, T.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.90 Å
R-Value Free: 0.274
R-Value Work: 0.238

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.3 of the entry. See complete history.

Literature

Structural analysis of mycobacterial branched chain aminotransferase - implications for inhibitor design

Castell, A., Unge, T.

To be published.

Macromolecule Content

Total Structure Weight: 81.53 kDa
Atom Count: 5,866
Modelled Residue Count: 726
Deposited Residue Count: 744
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Branched-chain amino acid aminotransferase	A, B	372	Mycolicibacterium smegmatis	Mutation(s): 0 Gene Names: ilvE, MSMEG_4276 EC: 2.6.1.42
UniProt
Find proteins for A0R066 (Mycolicibacterium smegmatis (strain ATCC 700084 / mc(2)155)) Explore A0R066 Go to UniProtKB: A0R066
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	A0R066
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
PLP Query on PLP Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain F [auth B] MOL2 format, chain C [auth A] MOL2 format, chain F [auth B]	C [auth A], F [auth B]	PYRIDOXAL-5'-PHOSPHATE C₈ H₁₀ N O₆ P NGVDGCNFYWLIFO-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain F [auth B] Interactions & Density Focus chain C [auth A] Focus chain F [auth B]
OBZ Query on OBZ Download Ideal Coordinates CCD File SDF format, chain D [auth A] MOL2 format, chain D [auth A]	D [auth A]	O-benzylhydroxylamine C₇ H₉ N O XYEOALKITRFCJJ-UHFFFAOYSA-N		Interactions Focus chain D [auth A] Interactions & Density Focus chain D [auth A]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain G [auth B] MOL2 format, chain E [auth A] MOL2 format, chain G [auth B]	E [auth A], G [auth B]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain G [auth B] Interactions & Density Focus chain E [auth A] Focus chain G [auth B]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 1.90 Å
R-Value Free: 0.274
R-Value Work: 0.238
Space Group: P 1 2₁ 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 60	α = 90
b = 87.8	β = 105.8
c = 72.9	γ = 90

Software Package:

Software Name	Purpose
HKL-2000	data collection
MOLREP	phasing
CNS	refinement
MOSFLM	data reduction
SCALA	data scaling

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2009-06-23

Deposition Author(s):

Castell, A.

Unge, T.

Revision History (Full details and data files)

Version 1.0: 2009-06-23
Type: Initial release
Version 1.1: 2011-07-13
Changes: Non-polymer description, Version format compliance
Version 1.2: 2018-05-23
Changes: Data collection
Version 1.3: 2023-11-01
Changes: Data collection, Database references, Derived calculations, Refinement description

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3DTG

Structural analysis of mycobacterial branched chain aminotransferase- implications for inhibitor design

Structural analysis of mycobacterial branched chain aminotransferase - implications for inhibitor design

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

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Experimental Data

Structure Validation

Ligand Structure Quality Assessment

Deposition Data

Revision History (Full details and data files)