8SV5

Crystal structure of Bacillus anthracis dihydroneopterin aldolase in complex with 6-hydroxymethyl-7,8-dihydropterin

PDB DOI: https://doi.org/10.2210/pdb8SV5/pdb

Classification: LYASE
Organism(s): Bacillus anthracis
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2023-05-15 Released: 2023-06-07
Deposition Author(s): Shaw, G.X., Li, Y., Yan, H., Ji, X.
Funding Organization(s): National Institutes of Health/National Cancer Institute (NIH/NCI)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 2.16 Å
R-Value Free: 0.227
R-Value Work: 0.181
R-Value Observed: 0.183

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 Bacillus anthracis dihydroneopterin aldolase in complex with 6-hydroxymethyl-7,8-dihydropterin

Shaw, G.X., Li, Y., Yan, H., Ji, X.

To be published.

Macromolecule Content

Total Structure Weight: 113.64 kDa
Atom Count: 8,167
Modelled Residue Count: 960
Deposited Residue Count: 960
Unique protein chains: 1

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
7,8-dihydroneopterin aldolase	A, B, C, D, E A, B, C, D, E, F, G, H	120	Bacillus anthracis	Mutation(s): 0 Gene Names: folB, GBAA_0072 EC: 4.1.2.25
UniProt
Find proteins for A0A6L7HSV1 (Bacillus anthracis) Explore A0A6L7HSV1 Go to UniProtKB: A0A6L7HSV1
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	A0A6L7HSV1
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
PH2 (Subject of Investigation/LOI) Query on PH2 Download Ideal Coordinates CCD File SDF format, chain I [auth A] SDF format, chain J [auth B] SDF format, chain L [auth C] SDF format, chain M [auth D] SDF format, chain N [auth D] SDF format, chain O [auth E] SDF format, chain P [auth G] SDF format, chain Q [auth H] MOL2 format, chain I [auth A] MOL2 format, chain J [auth B] MOL2 format, chain L [auth C] MOL2 format, chain M [auth D] MOL2 format, chain N [auth D] MOL2 format, chain O [auth E] MOL2 format, chain P [auth G] MOL2 format, chain Q [auth H] mmCIF format, chain I [auth A] mmCIF format, chain J [auth B] mmCIF format, chain L [auth C] mmCIF format, chain M [auth D] mmCIF format, chain N [auth D] mmCIF format, chain O [auth E] mmCIF format, chain P [auth G] mmCIF format, chain Q [auth H]	I [auth A] J [auth B] L [auth C] M [auth D] N [auth D] I [auth A], J [auth B], L [auth C], M [auth D], N [auth D], O [auth E], P [auth G], Q [auth H]	2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE C₇ H₉ N₅ O₂ CQQNNQTXUGLUEV-UHFFFAOYSA-N		Interactions Focus chain I [auth A] Focus chain J [auth B] Focus chain L [auth C] Focus chain M [auth D] Focus chain N [auth D] Focus chain O [auth E] Focus chain P [auth G] Focus chain Q [auth H] Interactions & Density Focus chain I [auth A] Focus chain J [auth B] Focus chain L [auth C] Focus chain M [auth D] Focus chain N [auth D] Focus chain O [auth E] Focus chain P [auth G] Focus chain Q [auth H]
EDO Query on EDO Download Ideal Coordinates CCD File SDF format, chain K [auth B] SDF format, chain R [auth H] MOL2 format, chain K [auth B] MOL2 format, chain R [auth H] mmCIF format, chain K [auth B] mmCIF format, chain R [auth H]	K [auth B], R [auth H]	1,2-ETHANEDIOL C₂ H₆ O₂ LYCAIKOWRPUZTN-UHFFFAOYSA-N		Interactions Focus chain K [auth B] Focus chain R [auth H] Interactions & Density Focus chain K [auth B] Focus chain R [auth H]