7I2X | pdb_00007i2x

Group deposition for crystallographic fragment screening of the NS5 RNA-dependent RNA polymerase from Dengue virus serotype 2 -- PanDDA analysis group deposition of ground-state model

PDB DOI: https://doi.org/10.2210/pdb7I2X/pdb
Deposition Group: G_1002341 (ground state) ExploreG_1002341

Classification: VIRAL PROTEIN
Organism(s): dengue virus type 2
Expression System: Escherichia coli
Mutation(s): No

Deposited: 2025-03-06 Released: 2025-04-02
Deposition Author(s): Aschenbrenner, J.C., Saini, M., Chopra, A., Marples, P.G., Balcomb, B.H., Lithgo, R.M., Fearon, D., von Delft, F., Ruiz, F.X., Arnold, E.
Funding Organization(s): National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)

Experimental Data Snapshot

Method: X-RAY DIFFRACTION
Resolution: 1.50 Å
R-Value Free:
0.220 (Depositor), 0.227 (DCC)
R-Value Work:
0.193 (Depositor), 0.199 (DCC)
R-Value Observed:
0.194 (Depositor)

wwPDB Validation 3D Report Full Report

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

Literature

PanDDA analysis group deposition of ground-state model

Aschenbrenner, J.C., Saini, M., Chopra, A., Marples, P.G., Balcomb, B.H., Lithgo, R.M., Fearon, D., von Delft, F., Ruiz, F.X., Arnold, E.

To be published.

Macromolecule Content

Total Structure Weight: 74.99 kDa
Atom Count: 5,346
Modelled Residue Count: 582
Deposited Residue Count: 637
Unique protein chains: 1

Macromolecules

Find similar proteins by:

(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
NS5 RNA-dependent RNA polymerase	A	637	dengue virus type 2	Mutation(s): 0
UniProt
Find proteins for Q91H74 (dengue virus type 2) Explore Q91H74 Go to UniProtKB: Q91H74
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	Q91H74
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 6 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
MES Query on MES Download Ideal Coordinates CCD File SDF format, chain E [auth A] MOL2 format, chain E [auth A] mmCIF format, chain E [auth A]	E [auth A]	2-(N-MORPHOLINO)-ETHANESULFONIC ACID C₆ H₁₃ N O₄ S SXGZJKUKBWWHRA-UHFFFAOYSA-N		Interactions Focus chain E [auth A] Interactions & Density Focus chain E [auth A]
PEG Query on PEG Download Ideal Coordinates CCD File SDF format, chain I [auth A] SDF format, chain K [auth A] SDF format, chain M [auth A] MOL2 format, chain I [auth A] MOL2 format, chain K [auth A] MOL2 format, chain M [auth A] mmCIF format, chain I [auth A] mmCIF format, chain K [auth A] mmCIF format, chain M [auth A]	I [auth A], K [auth A], M [auth A]	DI(HYDROXYETHYL)ETHER C₄ H₁₀ O₃ MTHSVFCYNBDYFN-UHFFFAOYSA-N		Interactions Focus chain I [auth A] Focus chain K [auth A] Focus chain M [auth A] Interactions & Density Focus chain I [auth A] Focus chain K [auth A] Focus chain M [auth A]
PO4 Query on PO4 Download Ideal Coordinates CCD File SDF format, chain L [auth A] SDF format, chain J [auth A] MOL2 format, chain L [auth A] MOL2 format, chain J [auth A] mmCIF format, chain L [auth A] mmCIF format, chain J [auth A]	J [auth A], L [auth A]	PHOSPHATE ION O₄ P NBIIXXVUZAFLBC-UHFFFAOYSA-K		Interactions Focus chain J [auth A] Focus chain L [auth A] Interactions & Density Focus chain J [auth A] Focus chain L [auth A]
DMS Query on DMS Download Ideal Coordinates CCD File SDF format, chain F [auth A] SDF format, chain G [auth A] SDF format, chain H [auth A] MOL2 format, chain F [auth A] MOL2 format, chain G [auth A] MOL2 format, chain H [auth A] mmCIF format, chain F [auth A] mmCIF format, chain G [auth A] mmCIF format, chain H [auth A]	F [auth A], G [auth A], H [auth A]	DIMETHYL SULFOXIDE C₂ H₆ O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N		Interactions Focus chain F [auth A] Focus chain G [auth A] Focus chain H [auth A] Interactions & Density Focus chain F [auth A] Focus chain G [auth A] Focus chain H [auth A]
ZN Query on ZN Download Ideal Coordinates CCD File SDF format, chain C [auth A] SDF format, chain D [auth A] MOL2 format, chain C [auth A] MOL2 format, chain D [auth A] mmCIF format, chain C [auth A] mmCIF format, chain D [auth A]	C [auth A], D [auth A]	ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Focus chain D [auth A] Interactions & Density Focus chain C [auth A] Focus chain D [auth A]
CL Query on CL Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A] mmCIF format, chain B [auth A]	B [auth A]	CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]