4UCS

Deposited: 2014-12-04 Released: 2015-10-14
Deposition Author(s): Hale, M., Brassington, C., Carcanague, D., Embrey, K., Eyermann, C.J., Giacobbe, R.A., Gingipali, L., Gowravaram, M., Harang, J., Howard, T., Ioannidis, G., Jahic, H., Kutschke, A., Laganas, V.A., Loch, J., Miller, M.D., Murphy-Benenato, K.E., Oguto, H., Otterbein, L., Patel, S.J., Shapiro, A.B., Boriack-Sjodin, P.A.

Experimental Data Snapshot

wwPDB Validation 3D Report Full Report

Ligand Structure Quality Assessment

This is version 1.1 of the entry. See complete history.

Literature

(2015) Tetrahedron Lett 56: 3108

Macromolecule Content

Macromolecules

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(by identity cutoff) | 3D Structure

Entity ID: 1
Molecule	Chains	Sequence Length	Organism	Details	Image
DNA LIGASE	A	324	Haemophilus influenzae	Mutation(s): 0 EC: 6.5.1.2
UniProt
Find proteins for P43813 (Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd)) Explore P43813 Go to UniProtKB: P43813
Entity Groups
Sequence Clusters	30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity
UniProt Group	P43813
Sequence Annotations Expand
Reference Sequence

Small Molecules

Ligands 2 Unique
ID	Chains	Name / Formula / InChI Key	2D Diagram	3D Interactions
IWH Query on IWH Download Ideal Coordinates CCD File SDF format, chain B [auth A] MOL2 format, chain B [auth A]	B [auth A]	1-(2,4-dimethylbenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide C₁₅ H₁₆ N₂ O₂ TUJVPUNUHQIBSM-UHFFFAOYSA-N		Interactions Focus chain B [auth A] Interactions & Density Focus chain B [auth A]
9MJ Query on 9MJ Download Ideal Coordinates CCD File SDF format, chain C [auth A] MOL2 format, chain C [auth A]	C [auth A]	5-amino-3-(furan-2-yl)-1H-1,2,4-triazole-1-carboxamide C₇ H₇ N₅ O₂ NBDYCQJTOKDLCM-UHFFFAOYSA-N		Interactions Focus chain C [auth A] Interactions & Density Focus chain C [auth A]