1G23

THE STRUCTURAL BASIS OF THE CATALYTIC MECHANISM AND REGULATION OF GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE (RMLA). GLUCOSE-1-PHOSPHATE COMPLEX.

PDB DOI: https://doi.org/10.2210/pdb1G23/pdb

Classification: TRANSFERASE
Organism(s): Pseudomonas aeruginosa
Expression System: Escherichia coli
Mutation(s): Yes

Deposited: 2000-10-16 Released: 2000-12-27
Deposition Author(s): Blankenfeldt, W., Asuncion, M., Lam, J.S., Naismith, J.H.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.80 Å
R-Value Free: 0.226
R-Value Work: 0.199
R-Value Observed: 0.201

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

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

Macromolecule Content

Total Structure Weight: 264.74 kDa
Atom Count: 18,473
Modelled Residue Count: 2,336
Deposited Residue Count: 2,344
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE	A, B, C, D, E A, B, C, D, E, F, G, H	293	Pseudomonas aeruginosa	Mutation(s): 4 EC: 2.7.7.24
UniProt
Find proteins for Q9HU22 (Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1)) Explore Q9HU22 Go to UniProtKB: Q9HU22
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q9HU22
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
G1P Query on G1P Download Ideal Coordinates CCD File SDF format, chain U [auth F] SDF format, chain BA [auth H] SDF format, chain I [auth A] SDF format, chain K [auth B] SDF format, chain M [auth C] SDF format, chain O [auth D] SDF format, chain R [auth E] SDF format, chain Y [auth G] MOL2 format, chain U [auth F] MOL2 format, chain BA [auth H] MOL2 format, chain I [auth A] MOL2 format, chain K [auth B] MOL2 format, chain M [auth C] MOL2 format, chain O [auth D] MOL2 format, chain R [auth E] MOL2 format, chain Y [auth G]	BA [auth H] I [auth A] K [auth B] M [auth C] O [auth D] BA [auth H], I [auth A], K [auth B], M [auth C], O [auth D], R [auth E], U [auth F], Y [auth G]	1-O-phosphono-alpha-D-glucopyranose C₆ H₁₃ O₉ P HXXFSFRBOHSIMQ-VFUOTHLCSA-N		Interactions Focus chain BA [auth H] Focus chain I [auth A] Focus chain K [auth B] Focus chain M [auth C] Focus chain O [auth D] Focus chain R [auth E] Focus chain U [auth F] Focus chain Y [auth G] Interactions & Density Focus chain BA [auth H] Focus chain I [auth A] Focus chain K [auth B] Focus chain M [auth C] Focus chain O [auth D] Focus chain R [auth E] Focus chain U [auth F] Focus chain Y [auth G]
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain P [auth D] SDF format, chain T [auth E] SDF format, chain W [auth F] SDF format, chain AA [auth G] SDF format, chain CA [auth H] SDF format, chain J [auth A] SDF format, chain L [auth B] SDF format, chain N [auth C] SDF format, chain Q [auth D] SDF format, chain S [auth E] SDF format, chain V [auth F] SDF format, chain X [auth F] SDF format, chain Z [auth G] MOL2 format, chain P [auth D] MOL2 format, chain T [auth E] MOL2 format, chain W [auth F] MOL2 format, chain AA [auth G] MOL2 format, chain CA [auth H] MOL2 format, chain J [auth A] MOL2 format, chain L [auth B] MOL2 format, chain N [auth C] MOL2 format, chain Q [auth D] MOL2 format, chain S [auth E] MOL2 format, chain V [auth F] MOL2 format, chain X [auth F] MOL2 format, chain Z [auth G]	AA [auth G] CA [auth H] J [auth A] L [auth B] N [auth C] AA [auth G], CA [auth H], J [auth A], L [auth B], N [auth C], P [auth D], Q [auth D], S [auth E], T [auth E], V [auth F], W [auth F], X [auth F], Z [auth G]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain AA [auth G] Focus chain CA [auth H] Focus chain J [auth A] Focus chain L [auth B] Focus chain N [auth C] Focus chain P [auth D] Focus chain Q [auth D] Focus chain S [auth E] Focus chain T [auth E] Focus chain V [auth F] Focus chain W [auth F] Focus chain X [auth F] Focus chain Z [auth G] Interactions & Density Focus chain AA [auth G] Focus chain CA [auth H] Focus chain J [auth A] Focus chain L [auth B] Focus chain N [auth C] Focus chain P [auth D] Focus chain Q [auth D] Focus chain S [auth E] Focus chain T [auth E] Focus chain V [auth F] Focus chain W [auth F] Focus chain X [auth F] Focus chain Z [auth G]

Modified Residues 1 Unique
ID	Chains	Type	Formula	2D Diagram	Parent
MSE Query on MSE	A, B, C, D, E A, B, C, D, E, F, G, H	L-PEPTIDE LINKING	C₅ H₁₁ N O₂ Se		MET

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.80 Å
R-Value Free: 0.226
R-Value Work: 0.199
R-Value Observed: 0.201
Space Group: P 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 71.583	α = 89.81
b = 73.901	β = 80.31
c = 133.748	γ = 80.18

Software Package:

Software Name	Purpose
SOLVE	phasing
REFMAC	refinement
MOSFLM	data reduction
CCP4	data scaling

Structure Validation

View Full Validation Report

Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2000-12-27

Deposition Author(s):

Revision History (Full details and data files)

Version 1.0: 2000-12-27
Type: Initial release
Version 1.1: 2008-04-27
Changes: Version format compliance
Version 1.2: 2011-07-13
Changes: Version format compliance
Version 1.3: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Data collection, Database references, Derived calculations, Structure summary