7MX6

Leishmania major dihydroorotate dehydrogenase in complex with [4-(1H-pyrrol-1-yl)phenyl]methanol

PDB DOI: https://doi.org/10.2210/pdb7MX6/pdb

Classification: OXIDOREDUCTASE
Organism(s): Leishmania major
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2021-05-18 Released: 2022-05-18
Deposition Author(s): Pinheiro, M.P., Hunter, W.N., Cardoso, I.A., Nonato, M.C.
Funding Organization(s): Sao Paulo Research Foundation (FAPESP)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.80 Å
R-Value Free: 0.184
R-Value Work: 0.163

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

Leishmania major dihydroorotate dehydrogenase in complex with [4-(1H-pyrrol-1-yl)phenyl]methanol

Pinheiro, M.P., Hunter, W.N., Cardoso, I.A., Nonato, M.C.

To be published.

Macromolecule Content

Total Structure Weight: 71.58 kDa
Atom Count: 5,270
Modelled Residue Count: 612
Deposited Residue Count: 642
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Dihydroorotate dehydrogenase (fumarate)	A [auth AAA], B [auth BBB]	321	Leishmania major	Mutation(s): 0 Gene Names: DHODH, LMJF_16_0530 EC: 1.3.98.1
UniProt
Find proteins for Q4QEW7 (Leishmania major) Explore Q4QEW7 Go to UniProtKB: Q4QEW7
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q4QEW7
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 4 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
FMN Query on FMN Download Ideal Coordinates CCD File SDF format, chain C [auth AAA] SDF format, chain J [auth BBB] MOL2 format, chain C [auth AAA] MOL2 format, chain J [auth BBB] mmCIF format, chain C [auth AAA] mmCIF format, chain J [auth BBB]	C [auth AAA], J [auth BBB]	FLAVIN MONONUCLEOTIDE C₁₇ H₂₁ N₄ O₉ P FVTCRASFADXXNN-SCRDCRAPSA-N		Interactions Focus chain C [auth AAA] Focus chain J [auth BBB] Interactions & Density Focus chain C [auth AAA] Focus chain J [auth BBB]
SNU (Subject of Investigation/LOI) Query on SNU Download Ideal Coordinates CCD File SDF format, chain D [auth AAA] MOL2 format, chain D [auth AAA] mmCIF format, chain D [auth AAA]	D [auth AAA]	4-(1H-pyrrol-1-yl)aniline C₁₀ H₁₀ N₂ NHLHWHRXMZZWGA-UHFFFAOYSA-N		Interactions Focus chain D [auth AAA] Interactions & Density Focus chain D [auth AAA]
SO4 Query on SO4 Download Ideal Coordinates CCD File SDF format, chain E [auth AAA] SDF format, chain F [auth AAA] SDF format, chain G [auth AAA] SDF format, chain H [auth AAA] SDF format, chain K [auth BBB] SDF format, chain O [auth BBB] MOL2 format, chain E [auth AAA] MOL2 format, chain F [auth AAA] MOL2 format, chain G [auth AAA] MOL2 format, chain H [auth AAA] MOL2 format, chain K [auth BBB] MOL2 format, chain O [auth BBB] mmCIF format, chain E [auth AAA] mmCIF format, chain F [auth AAA] mmCIF format, chain G [auth AAA] mmCIF format, chain H [auth AAA] mmCIF format, chain K [auth BBB] mmCIF format, chain O [auth BBB]	E [auth AAA] F [auth AAA] G [auth AAA] H [auth AAA] K [auth BBB] E [auth AAA], F [auth AAA], G [auth AAA], H [auth AAA], K [auth BBB], O [auth BBB]	SULFATE ION O₄ S QAOWNCQODCNURD-UHFFFAOYSA-L		Interactions Focus chain E [auth AAA] Focus chain F [auth AAA] Focus chain G [auth AAA] Focus chain H [auth AAA] Focus chain K [auth BBB] Focus chain O [auth BBB] Interactions & Density Focus chain E [auth AAA] Focus chain F [auth AAA] Focus chain G [auth AAA] Focus chain H [auth AAA] Focus chain K [auth BBB] Focus chain O [auth BBB]
GOL Query on GOL Download Ideal Coordinates CCD File SDF format, chain I [auth AAA] SDF format, chain L [auth BBB] SDF format, chain M [auth BBB] SDF format, chain N [auth BBB] MOL2 format, chain I [auth AAA] MOL2 format, chain L [auth BBB] MOL2 format, chain M [auth BBB] MOL2 format, chain N [auth BBB] mmCIF format, chain I [auth AAA] mmCIF format, chain L [auth BBB] mmCIF format, chain M [auth BBB] mmCIF format, chain N [auth BBB]	I [auth AAA], L [auth BBB], M [auth BBB], N [auth BBB]	GLYCEROL C₃ H₈ O₃ PEDCQBHIVMGVHV-UHFFFAOYSA-N		Interactions Focus chain I [auth AAA] Focus chain L [auth BBB] Focus chain M [auth BBB] Focus chain N [auth BBB] Interactions & Density Focus chain I [auth AAA] Focus chain L [auth BBB] Focus chain M [auth BBB] Focus chain N [auth BBB]