7DNQ | pdb_00007dnq

Crystal structure of M.tuberculosis imidazole glycerol phosphate dehydratase in complex with an inhibitor

PDB DOI: https://doi.org/10.2210/pdb7DNQ/pdb

Classification: LYASE
Organism(s): Mycobacterium tuberculosis H37Rv
Expression System: Mycolicibacterium smegmatis
Mutation(s): No

Deposited: 2020-12-10 Released: 2021-12-22
Deposition Author(s): Tiwari, S., Pal, R.K., Biswal, B.K.

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.28 Å
R-Value Free:
0.210 (Depositor), 0.210 (DCC)
R-Value Work:
0.159 (Depositor), 0.170 (DCC)

Starting Model: experimental
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wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.1 of the entry. See complete history.

Literature

Crystal structure of M.tuberculosis imidazole glycerol phosphate dehydratase in complex with an inhibitor

Tiwari, S., Pal, R.K., Biswal, B.K.

To be published.

Macromolecule Content

Total Structure Weight: 24.02 kDa
Atom Count: 1,582
Modelled Residue Count: 190
Deposited Residue Count: 216
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Imidazoleglycerol-phosphate dehydratase	A	216	Mycobacterium tuberculosis H37Rv	Mutation(s): 0 Gene Names: hisB, Rv1601, MTCY336.03c EC: 4.2.1.19
UniProt
Find proteins for P9WML9 (Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)) Explore P9WML9 Go to UniProtKB: P9WML9
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P9WML9
Sequence Annotations Expand
Reference Sequence LOADING

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
HB3 (Subject of Investigation/LOI) Query on HB3 Download Ideal Coordinates CCD File SDF format, chain F [auth A] MOL2 format, chain F [auth A] mmCIF format, chain F [auth A]	F [auth A]	2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine C₄ H₈ N₄ S VKHQZYSNDYRJDZ-UHFFFAOYSA-N		Interactions Focus chain F [auth A] Interactions & Density Focus chain F [auth A]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain G [auth A] MOL2 format, chain G [auth A] mmCIF format, chain G [auth A]	G [auth A]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain G [auth A] Interactions & Density Focus chain G [auth A]
MN Query on MN Download Ideal Coordinates CCD File SDF format, chain B [auth A] SDF format, chain C [auth A] MOL2 format, chain B [auth A] MOL2 format, chain C [auth A] mmCIF format, chain B [auth A] mmCIF format, chain C [auth A]	B [auth A], C [auth A]	MANGANESE (II) ION Mn WAEMQWOKJMHJLA-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Focus chain C [auth A] Interactions & Density Focus chain B [auth A] Focus chain C [auth A]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain D [auth A] SDF format, chain E [auth A] MOL2 format, chain D [auth A] MOL2 format, chain E [auth A] mmCIF format, chain D [auth A] mmCIF format, chain E [auth A]	D [auth A], E [auth A]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain D [auth A] Focus chain E [auth A] Interactions & Density Focus chain D [auth A] Focus chain E [auth A]