5CZT | pdb_00005czt

Neisseria meningitidis 3 dexy-D-arabino-heptulosonate 7-phosphate synthase Glu176Ala variant

PDB DOI: https://doi.org/10.2210/pdb5CZT/pdb

Classification: TRANSFERASE
Organism(s): Neisseria meningitidis MC58
Expression System: Escherichia coli
Mutation(s): Yes

Deposited: 2015-08-01 Released: 2016-08-10
Deposition Author(s): Heyes, L.C., Parker, E.J.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.04 Å
R-Value Free:
0.206 (Depositor), 0.210 (DCC)
R-Value Work:
0.171 (Depositor), 0.180 (DCC)
R-Value Observed:
0.173 (Depositor)

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.2 of the entry. See complete history.

Literature

Neisseria meningitidis 3 dexy-D-arabino-heptulosonate 7-phosphate synthase Glu176Ala variant at 2.04 Angstroms resolution

Heyes, L.C., Parker, E.J.

To be published.

Macromolecule Content

Total Structure Weight: 155.6 kDa
Atom Count: 11,344
Modelled Residue Count: 1,382
Deposited Residue Count: 1,404
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Phospho-2-dehydro-3-deoxyheptonate aldolase	A, B, C, D	351	Neisseria meningitidis MC58	Mutation(s): 1 Gene Names: aroG, NMB0307 EC: 2.5.1.54
UniProt
Find proteins for Q9K169 (Neisseria meningitidis serogroup B (strain ATCC BAA-335 / MC58)) Explore Q9K169 Go to UniProtKB: Q9K169
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q9K169
Sequence Annotations Expand
Reference Sequence LOADING

Small Molecules

Ligands 3 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
PHE Query on PHE Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain K [auth C] SDF format, chain O [auth D] SDF format, chain H [auth B] MOL2 format, chain F [auth A] MOL2 format, chain K [auth C] MOL2 format, chain O [auth D] MOL2 format, chain H [auth B] mmCIF format, chain F [auth A] mmCIF format, chain K [auth C] mmCIF format, chain O [auth D] mmCIF format, chain H [auth B]	F [auth A], H [auth B], K [auth C], O [auth D]	PHENYLALANINE C₉ H₁₁ N O₂ COLNVLDHVKWLRT-QMMMGPOBSA-N		Interactions Focus chain F [auth A] Focus chain H [auth B] Focus chain K [auth C] Focus chain O [auth D] Interactions & Density Focus chain F [auth A] Focus chain H [auth B] Focus chain K [auth C] Focus chain O [auth D]
MN Query on MN Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain I [auth C] SDF format, chain L [auth D] SDF format, chain G [auth B] MOL2 format, chain E [auth A] MOL2 format, chain I [auth C] MOL2 format, chain L [auth D] MOL2 format, chain G [auth B] mmCIF format, chain E [auth A] mmCIF format, chain I [auth C] mmCIF format, chain L [auth D] mmCIF format, chain G [auth B]	E [auth A], G [auth B], I [auth C], L [auth D]	MANGANESE (II) ION Mn WAEMQWOKJMHJLA-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Focus chain G [auth B] Focus chain I [auth C] Focus chain L [auth D] Interactions & Density Focus chain E [auth A] Focus chain G [auth B] Focus chain I [auth C] Focus chain L [auth D]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain J [auth C] SDF format, chain M [auth D] SDF format, chain N [auth D] MOL2 format, chain J [auth C] MOL2 format, chain M [auth D] MOL2 format, chain N [auth D] mmCIF format, chain J [auth C] mmCIF format, chain M [auth D] mmCIF format, chain N [auth D]	J [auth C], M [auth D], N [auth D]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain J [auth C] Focus chain M [auth D] Focus chain N [auth D] Interactions & Density Focus chain J [auth C] Focus chain M [auth D] Focus chain N [auth D]

Experimental Data & Validation

Experimental Data

Method: X-RAY DIFFRACTION
Resolution: 2.04 Å
R-Value Free: 0.206 (Depositor), 0.210 (DCC)
R-Value Work: 0.171 (Depositor), 0.180 (DCC)
R-Value Observed: 0.173 (Depositor)

Space Group: P 1 2₁ 1

Unit Cell:

Length ( Å )	Angle ( ˚ )
a = 75.647	α = 90
b = 140.828	β = 98.56
c = 77.266	γ = 90

Software Package:

Software Name	Purpose
REFMAC	refinement
XDS	data reduction
Aimless	data scaling
PHASER	phasing

Structure Validation

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Ligand Structure Quality Assessment

Entry History

Deposition Data

Released Date: 2016-08-10

Deposition Author(s):

Heyes, L.C.

Parker, E.J.

Revision History (Full details and data files)

Version 1.0: 2016-08-10
Type: Initial release
Version 1.1: 2017-11-01
Changes: Author supporting evidence, Data collection, Derived calculations, Structure summary
Version 1.2: 2024-03-06
Changes: Data collection, Database references, Derived calculations

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Neisseria meningitidis 3 dexy-D-arabino-heptulosonate 7-phosphate synthase Glu176Ala variant

Neisseria meningitidis 3 dexy-D-arabino-heptulosonate 7-phosphate synthase Glu176Ala variant at 2.04 Angstroms resolution

Entity ID: 1

UniProt

Entity Groups

Sequence Annotations

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