Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA2259
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: IPC1295_16470 kdgR_3 PA2259 ptxS PAERUG_P19_London_7_VIM_2_05_10_04680 GUL26_31270 CAZ10_28275
Status: annotated
Amino acids: 340
Structure source: AlphaFold

GO

GO:0032993 A macromolecular complex containing both protein and DNA molecules. GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons. GO:0001217 A DNA-binding transcription factor activity that represses or decreases the transcription of specific gene sets. GO:0000976 Binding to a specific sequence of DNA that is part of a regulatory region that controls transcription of that section of the DNA. The transcribed region might be described as a gene, cistron, or operon. GO:0045892 Any process that stops, prevents, or reduces the frequency, rate or extent of cellular DNA-templated transcription. GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket 0.596

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MNGSVLPSRGRVTINQVAEAAGVSKASVSRYIGGDRQLLADATARRIERAIDQLDYRPNQMARGLKRGRTRLIGMLVADILNPYSVAVMHGVETACREHGYSLVVCNTDRDDEQERHHLAALQSYNVEGLIVNTLGHHPGELRALHRELPMVLVDRQLAELDTDLVGLDNADAVEQALDHLQHRGFRDILLVTEPLDGTSSRIERVQAFNASIGRRPALKGQVLQTDDFFRDGLRAFLSASGPGPKALFTCNGVATLCATRQLRDLGCRLFDEVGLLALDELDWYPLVGSGITALAQPTDEIGRTAFERLLARLEGDREPARRVTFPAQLIVRGSTHPRG

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 GO

Gene Ontology (GO)

7

GO:0032993 A macromolecular complex containing both protein and DNA molecules.
GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons.
GO:0001217 A DNA-binding transcription factor activity that represses or decreases the transcription of specific gene sets.
GO:0000976 Binding to a specific sequence of DNA that is part of a regulatory region that controls transcription of that section of the DNA. The transcribed region might be described as a gene, cistron, or operon.
GO:0045892 Any process that stops, prevents, or reduces the frequency, rate or extent of cellular DNA-templated transcription.
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).

Sequence Features

Domain/signature hits from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
12	67	ProSiteProfiles	PS50932	LacI-type HTH domain profile.
12	67	InterPro	IPR000843	LacI-type HTH domain
70	159	Gene3D	G3DSA:3.40.50.2300	-
164	338	FunFam	G3DSA:3.40.50.2300:FF:000339	Transcriptional regulator PtxS
69	330	SUPERFAMILY	SSF53822	Periplasmic binding protein-like I
69	330	InterPro	IPR028082	Periplasmic binding protein-like I
72	331	Pfam	PF00532	Periplasmic binding proteins and sugar binding domain of LacI family
72	331	InterPro	IPR001761	Periplasmic binding protein/LacI sugar binding domain
72	333	CDD	cd06283	PBP1_RegR_EndR_KdgR-like
164	338	Gene3D	G3DSA:3.40.50.2300	-
12	337	PANTHER	PTHR30146	LACI-RELATED TRANSCRIPTIONAL REPRESSOR
11	82	SMART	SM00354	laci3
11	82	InterPro	IPR000843	LacI-type HTH domain
13	59	Pfam	PF00356	Bacterial regulatory proteins, lacI family
13	59	InterPro	IPR000843	LacI-type HTH domain
11	70	SUPERFAMILY	SSF47413	lambda repressor-like DNA-binding domains
11	70	InterPro	IPR010982	Lambda repressor-like, DNA-binding domain superfamily
16	67	CDD	cd01392	HTH_LacI
16	67	InterPro	IPR000843	LacI-type HTH domain
7	69	Gene3D	G3DSA:1.10.260.40	-
7	69	InterPro	IPR010982	Lambda repressor-like, DNA-binding domain superfamily

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA2259	AlphaFold	—	—	full sequence	—	Viewing

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
4				0.596
1				0.353

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

28 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
171	1SXG	P46828	201.2 Da LogP 0.99 TPSA 66.4	✓ Ro5	✓ Clean	`c1ccc(cc1)NCCS(=O)(=O)O`
6MP	2PUA	P0ACP7	134.1 Da LogP 0.66 TPSA 54.5	✓ Ro5	✓ Clean	`Cc1c2c(nc[nH]2)ncn1`
ADE	2PUB	P0ACP7	135.1 Da LogP -0.06 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N`
GUN	1WET	P0ACP7	151.1 Da LogP -0.77 TPSA 100.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)C(=O)NC(=N2)N`
HPA	1BDH	P0ACP7	136.1 Da LogP -0.35 TPSA 74.4	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)N=CNC2=O`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL hits found through similar proteins.

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC2170599	1.000	201.2 Da LogP 0.99 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNc1ccccc1`
ZINC2170604	0.786	215.3 Da LogP 1.38 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNc1ccccc1`
ZINC9974955	0.625	215.0 Da LogP 0.41 TPSA 74.4	✓ Ro5	✓ Clean	`O=c1[nH]c(Br)nc2[nH]cnc12`
ZINC4430249	0.571	246.0 Da LogP 0.96 TPSA 54.5	✓ Ro5	✓ Clean	`Ic1ncnc2nc[nH]c12`
ZINC8627299	0.571	262.0 Da LogP 0.25 TPSA 74.4	✓ Ro5	✓ Clean	`O=c1[nH]cnc2nc(I)[nH]c12`
ZINC1648199	0.560	212.3 Da LogP 3.21 TPSA 24.1	✓ Ro5	✓ Clean	`c1ccc(NCCNc2ccccc2)cc1`
ZINC8615502	0.552	270.3 Da LogP 1.17 TPSA 108.9	✓ Ro5	✓ Clean	`c1nc(Sc2ncnc3nc[nH]c23)c2[nH]cnc2n1`
ZINC12174637	0.545	229.3 Da LogP 0.90 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(CCS(=O)(=O)O)Nc1ccccc1`
ZINC43463386	0.533	261.0 Da LogP 0.54 TPSA 80.5	✓ Ro5	✓ Clean	`Nc1nc(I)nc2[nH]cnc12`
ZINC4552271	0.533	237.5 Da LogP 2.18 TPSA 54.5	✓ Ro5	✓ Clean	`ClC(Cl)(Cl)c1ncnc2[nH]cnc12`
ZINC4707072	0.533	214.0 Da LogP 0.70 TPSA 80.5	✓ Ro5	✓ Clean	`Nc1nc(Br)nc2[nH]cnc12`
ZINC12428236	0.529	232.2 Da LogP -0.74 TPSA 146.4	✓ Ro5	✓ Clean	`Nc1c2nc[nH]c2c(N)c2[nH]c(=O)c(=O)[nH]c12`
ZINC4806366	0.529	231.3 Da LogP 0.35 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(O)C[C@@H](O)CNc1ccccc1`
ZINC1847900	0.519	226.3 Da LogP 3.60 TPSA 24.1	✓ Ro5	✓ Clean	`c1ccc(NCCCNc2ccccc2)cc1`
ZINC1574855	0.516	204.1 Da LogP 0.67 TPSA 74.4	✓ Ro5	✓ Clean	`O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12`
ZINC95415357	0.515	228.3 Da LogP 1.04 TPSA 58.2	✓ Ro5	✓ Clean	`CCS(=O)(=O)NCCNc1ccccc1`
ZINC148572871	0.500	263.3 Da LogP 2.55 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccccc1CNc1ccccc1`
ZINC1511379	0.500	230.0 Da LogP -0.01 TPSA 100.4	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(Br)nc2c(=O)[nH]1`
ZINC238628781	0.500	213.2 Da LogP 0.71 TPSA 87.3	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2ccccn2)nc2[nH]cnc12`
ZINC4878369	0.500	277.0 Da LogP -0.17 TPSA 100.4	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(I)nc2c(=O)[nH]1`
ZINC5543260	0.500	200.2 Da LogP -0.40 TPSA 108.8	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ncnc2[nH]cnc12`
ZINC6514392	0.500	260.3 Da LogP 1.65 TPSA 90.3	✓ Ro5	✓ Clean	`N=C(Nc1ccccc1)SCCS(=O)(=O)O`
ZINC757131928	0.500	227.2 Da LogP 0.25 TPSA 103.1	✓ Ro5	✓ Clean	`N#Cc1ccc(NCCS(=O)(=O)O)cn1`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.

PA2259