Crystal structure of MOX-1 complexed with a boronic acid transition state inhibitor S02030
Ishikawa, T., Furukawa, N., Caselli, E., Prati, F., Taracila, M.A., Bonomo, R.A., Ishii, Y., Shimizu-Ibuka, A.To be published.
Experimental Data Snapshot
Starting Model: experimental
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Entity ID: 1 | |||||
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Molecule | Chains | Sequence Length | Organism | Details | Image |
Beta-lactamase | 380 | Klebsiella pneumoniae | Mutation(s): 0  Gene Names: blaMOX-1 EC: 3.5.2.6 | ||
UniProt | |||||
Find proteins for Q51578 (Klebsiella pneumoniae) Explore Q51578  Go to UniProtKB:  Q51578 | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | Q51578 | ||||
Sequence AnnotationsExpand | |||||
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Ligands 3 Unique | |||||
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ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
ZXM (Subject of Investigation/LOI) Query on ZXM | B [auth A] | 1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid C11 H13 B N4 O5 S ZXGRTNOGXAKRBS-VIFPVBQESA-N | |||
ZN Query on ZN | K [auth A] L [auth A] M [auth A] N [auth A] O [auth A] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N | |||
ACT Query on ACT | C [auth A] D [auth A] E [auth A] F [auth A] G [auth A] | ACETATE ION C2 H3 O2 QTBSBXVTEAMEQO-UHFFFAOYSA-M |
Length ( Å ) | Angle ( ˚ ) |
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a = 49.64 | α = 90 |
b = 59.2 | β = 102.03 |
c = 62.89 | γ = 90 |
Software Name | Purpose |
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REFMAC | refinement |
MOSFLM | data reduction |
SCALA | data scaling |
MOLREP | phasing |