The Hunt for Serendipitous Allosteric Sites: Discovery of a novel allosteric inhibitor of the bacterial sialidase NanB
Rogers, G.W., Brear, P., Yang, L., Chen, A.S., Mitchell, J.B.O., Taylor, G.L., Westwood, N.J.To be published.
Experimental Data Snapshot
Starting Model: experimental
View more details
Entity ID: 1 | |||||
---|---|---|---|---|---|
Molecule | Chains | Sequence Length | Organism | Details | Image |
Sialidase B | 660 | Streptococcus pneumoniae TIGR4 | Mutation(s): 1 Gene Names: nanB, SP_1687 EC: 3.2.1.18 | ||
UniProt | |||||
Find proteins for Q54727 (Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)) Explore Q54727 Go to UniProtKB: Q54727 | |||||
Entity Groups | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | Q54727 | ||||
Sequence AnnotationsExpand | |||||
|
Ligands 3 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
OPX Query on OPX | C [auth A] | (1s,3R,4S)-1-[(cyclohexylamino)methyl]-3,4-dihydroxycyclopentanesulfonic acid C12 H23 N O5 S RMLVAYWMDDDXFB-ZSBIGDGJSA-N | |||
DAN Query on DAN | B [auth A] | 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID C11 H17 N O8 JINJZWSZQKHCIP-UFGQHTETSA-N | |||
DMS Query on DMS | D [auth A], E [auth A], F [auth A] | DIMETHYL SULFOXIDE C2 H6 O S IAZDPXIOMUYVGZ-UHFFFAOYSA-N |
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 76.375 | α = 90 |
b = 82.498 | β = 90 |
c = 116.744 | γ = 90 |
Software Name | Purpose |
---|---|
HKL-2000 | data reduction |
PHASER | phasing |
PHENIX | refinement |
PDB_EXTRACT | data extraction |
HKL-2000 | data scaling |
Funding Organization | Location | Grant Number |
---|---|---|
Biotechnology and Biological Sciences Research Council | United Kingdom | -- |
SULSA | United Kingdom | -- |