7S14

Crystal structure of putative NAD(P)H-flavin oxidoreductase from Haemophilus influenzae 86-028NP

PDB DOI: https://doi.org/10.2210/pdb7S14/pdb

Classification: OXIDOREDUCTASE
Organism(s): Haemophilus influenzae 86-028NP
Expression System: Escherichia coli BL21(DE3)
Mutation(s): No

Deposited: 2021-08-31 Released: 2021-10-06
Deposition Author(s): Kim, Y., Maltseva, N., Endres, M., Crofts, T., Joachimiak, A., Center for Structural Genomics of Infectious Diseases (CSGID)
Funding Organization(s): National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.65 Å
R-Value Free: 0.191
R-Value Work: 0.152
R-Value Observed: 0.154

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.0 of the entry. See complete history.

Literature

Crystal structure of putative NAD(P)H-flavin oxidoreductase from Haemophilus influenzae 86-028NP

Kim, Y., Maltseva, N., Endres, M., Crofts, T., Joachimiak, A.

To be published.

Macromolecule Content

Total Structure Weight: 105.5 kDa
Atom Count: 7,622
Modelled Residue Count: 883
Deposited Residue Count: 892
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
Putative NAD(P)H nitroreductase	A, B, C, D	223	Haemophilus influenzae 86-028NP	Mutation(s): 0 Gene Names: NTHI1892 EC: 1
UniProt
Find proteins for Q4QJZ7 (Haemophilus influenzae (strain 86-028NP)) Explore Q4QJZ7 Go to UniProtKB: Q4QJZ7
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q4QJZ7
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 5 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
FMN (Subject of Investigation/LOI) Query on FMN Download Ideal Coordinates CCD File SDF format, chain E [auth A] SDF format, chain L [auth B] SDF format, chain O [auth C] SDF format, chain S [auth D] MOL2 format, chain E [auth A] MOL2 format, chain L [auth B] MOL2 format, chain O [auth C] MOL2 format, chain S [auth D]	E [auth A], L [auth B], O [auth C], S [auth D]	FLAVIN MONONUCLEOTIDE C₁₇ H₂₁ N₄ O₉ P FVTCRASFADXXNN-SCRDCRAPSA-N		Interactions Focus chain E [auth A] Focus chain L [auth B] Focus chain O [auth C] Focus chain S [auth D] Interactions & Density Focus chain E [auth A] Focus chain L [auth B] Focus chain O [auth C] Focus chain S [auth D]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain G [auth A] SDF format, chain K [auth B] SDF format, chain R [auth D] SDF format, chain F [auth A] MOL2 format, chain G [auth A] MOL2 format, chain K [auth B] MOL2 format, chain R [auth D] MOL2 format, chain F [auth A]	F [auth A], G [auth A], K [auth B], R [auth D]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain F [auth A] Focus chain G [auth A] Focus chain K [auth B] Focus chain R [auth D] Interactions & Density Focus chain F [auth A] Focus chain G [auth A] Focus chain K [auth B] Focus chain R [auth D]
CA Query on CA Download Ideal Coordinates CCD File SDF format, chain Q [auth C] SDF format, chain J [auth A] MOL2 format, chain Q [auth C] MOL2 format, chain J [auth A]	J [auth A], Q [auth C]	CALCIUM ION Ca BHPQYMZQTOCNFJ-UHFFFAOYSA-N		Interactions Focus chain J [auth A] Focus chain Q [auth C] Interactions & Density Focus chain J [auth A] Focus chain Q [auth C]
K Query on K Download Ideal Coordinates CCD File SDF format, chain H [auth A] SDF format, chain M [auth B] MOL2 format, chain H [auth A] MOL2 format, chain M [auth B]	H [auth A], M [auth B]	POTASSIUM ION K NPYPAHLBTDXSSS-UHFFFAOYSA-N		Interactions Focus chain H [auth A] Focus chain M [auth B] Interactions & Density Focus chain H [auth A] Focus chain M [auth B]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain N [auth B] SDF format, chain P [auth C] SDF format, chain I [auth A] MOL2 format, chain N [auth B] MOL2 format, chain P [auth C] MOL2 format, chain I [auth A]	I [auth A], N [auth B], P [auth C]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain I [auth A] Focus chain N [auth B] Focus chain P [auth C] Interactions & Density Focus chain I [auth A] Focus chain N [auth B] Focus chain P [auth C]