Protein profile

PA0533

transcriptional regulator

Genome: NC_002516.2

Gene: PA0533 Structure source: AlphaFold UniProt Q9I603

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Amino acids 496

Annotations 4

Features 54

PDB binders 6

Druggability 0.799

Overview

Basic information about this protein and its source genome.

Accession: PA0533
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0533
Status: annotated
Amino acids: 496
Structure source: AlphaFold

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: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: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).

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 0.799

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

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: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: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.

54 records

Show feature table

Start	End	DB	Term	Name
153	252	CDD	cd00130	PAS
153	252	InterPro	IPR000014	PAS domain
419	484	ProSiteProfiles	PS50043	LuxR-type HTH domain profile.
419	484	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
283	377	Pfam	PF13426	PAS domain
283	377	InterPro	IPR000014	PAS domain
159	251	Pfam	PF13426	PAS domain
159	251	InterPro	IPR000014	PAS domain
426	480	Pfam	PF00196	Bacterial regulatory proteins, luxR family
426	480	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
13	84	SMART	SM00091	pas_2
13	84	InterPro	IPR000014	PAS domain
267	336	SMART	SM00091	pas_2
267	336	InterPro	IPR000014	PAS domain
142	209	SMART	SM00091	pas_2
142	209	InterPro	IPR000014	PAS domain
6	139	Gene3D	G3DSA:3.30.450.20	PAS domain
400	483	Gene3D	G3DSA:1.10.10.10	-
400	483	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
255	377	SUPERFAMILY	SSF55785	PYP-like sensor domain (PAS domain)
255	377	InterPro	IPR035965	PAS domain superfamily
265	314	ProSiteProfiles	PS50112	PAS repeat profile.
265	314	InterPro	IPR000014	PAS domain
287	376	CDD	cd00130	PAS
287	376	InterPro	IPR000014	PAS domain
136	251	SUPERFAMILY	SSF55785	PYP-like sensor domain (PAS domain)
136	251	InterPro	IPR035965	PAS domain superfamily
426	440	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
426	440	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
456	468	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
456	468	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
440	456	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
440	456	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
255	275	Coils	Coil	Coil
140	252	Gene3D	G3DSA:3.30.450.20	PAS domain
254	376	Gene3D	G3DSA:3.30.450.20	PAS domain
416	485	SUPERFAMILY	SSF46894	C-terminal effector domain of the bipartite response regulators
416	485	InterPro	IPR016032	Signal transduction response regulator, C-terminal effector
426	482	CDD	cd06170	LuxR_C_like
426	482	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
10	135	SUPERFAMILY	SSF55785	PYP-like sensor domain (PAS domain)
10	135	InterPro	IPR035965	PAS domain superfamily
14	68	Pfam	PF13188	PAS domain
14	68	InterPro	IPR000014	PAS domain
140	191	ProSiteProfiles	PS50112	PAS repeat profile.
140	191	InterPro	IPR000014	PAS domain
140	262	NCBIfam	TIGR00229	PAS domain S-box protein
140	262	InterPro	IPR000014	PAS domain
263	386	NCBIfam	TIGR00229	PAS domain S-box protein
263	386	InterPro	IPR000014	PAS domain
4	484	PANTHER	PTHR43214	TWO-COMPONENT RESPONSE REGULATOR
4	484	InterPro	IPR039420	Transcriptional regulatory protein WalR-like
423	480	SMART	SM00421	luxrmega5
423	480	InterPro	IPR000792	Transcription regulator LuxR, C-terminal

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 PA0533	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
3				0.799
2				0.589

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.

61 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
4QT	4ZMS	Q8DNC2	393.8 Da LogP 3.26 TPSA 84.9	✓ Ro5	✓ Clean	`c1(c(c(c(c(c1Br)OO)Br)OO)Br)N`
BEF	4E7P	Q8DNC2	66.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`[Be-](F)(F)F`
HL0	3QP4	D3W065	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCOC1=O`
HL6	3QP1	D3W065	199.2 Da LogP 1.00 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@H]1CCOC1=O`
HLC	3QP5	D3W065	297.7 Da LogP 1.93 TPSA 64.6	✓ Ro5	✓ Clean	`c1cc(ccc1OCCCC(=O)N[C@H]2CCOC2=O)Cl`
HTF	3QP2	D3W065	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1823953	D3W065	6.42	297.7 Da LogP 1.93 TPSA 64.6	✓ Ro5	✓ Clean	`O=C(CCCOc1ccc(Cl)cc1)NC1CCOC1=O`
CHEMBL3740822	D3W065	—	172.2 Da LogP 0.27 TPSA 58.6	✓ Ro5	✓ Clean	`CCCC(=O)NN1CCOC1=O`
CHEMBL3742268	D3W065	—	298.4 Da LogP 2.57 TPSA 75.7	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)NN1CCOC1=O`
HL4	D3W065	—	171.2 Da LogP 0.22 TPSA 55.4	✓ Ro5	✓ Clean	`CCCC(=O)N[C@H]1CCOC1=O`
OHN	D3W065	—	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`

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
ZINC100648301	1.000	311.5 Da LogP 4.12 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC103679989	1.000	269.4 Da LogP 2.95 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC13350890	1.000	213.3 Da LogP 1.39 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC136677465	1.000	241.3 Da LogP 2.17 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC136926241	1.000	297.4 Da LogP 3.73 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC4102234	1.000	213.3 Da LogP 1.39 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764482	1.000	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764633	1.000	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764884	1.000	269.4 Da LogP 2.95 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC43617550	1.000	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC62235613	1.000	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC64633540	1.000	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC64857746	1.000	339.5 Da LogP 4.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857785	1.000	297.4 Da LogP 3.73 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857786	1.000	325.5 Da LogP 4.51 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857990	1.000	241.3 Da LogP 2.17 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64859360	1.000	311.5 Da LogP 4.12 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64859363	1.000	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC85891448	1.000	339.5 Da LogP 4.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC64859423	0.872	337.5 Da LogP 4.68 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC27647307	0.825	309.5 Da LogP 3.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC135816904	0.821	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC137084200	0.821	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC137084239	0.821	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146039	0.821	283.4 Da LogP 2.13 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146043	0.821	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764477	0.821	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42804658	0.821	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC45789166	0.821	255.3 Da LogP 1.35 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CCC(=O)N[C@H]1CCOC1=O`
ZINC8436849	0.821	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC8436851	0.821	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC57382	0.800	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC6220	0.800	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC4102231	0.795	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC6397039	0.795	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC64859369	0.750	351.5 Da LogP 3.85 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC83811844	0.737	229.2 Da LogP 0.06 TPSA 92.7	✓ Ro5	✓ Clean	`O=C(O)CCCCC(=O)N[C@H]1CCOC1=O`
ZINC100165428	0.711	323.4 Da LogP 3.07 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764670	0.711	323.4 Da LogP 3.07 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC95704995	0.711	351.5 Da LogP 3.85 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC59124892	0.700	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`O=CCCCCC(=O)N[C@H]1CCOC1=O`
ZINC100295683	0.682	271.4 Da LogP 1.53 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC100295686	0.682	271.4 Da LogP 1.53 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC101234515	0.682	327.5 Da LogP 3.09 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC101234518	0.682	327.5 Da LogP 3.09 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC101239737	0.682	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCC[C@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC101239738	0.682	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC103636972	0.682	271.4 Da LogP 1.53 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC38146041	0.682	327.5 Da LogP 3.09 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764622	0.682	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)CC(=O)N[C@H]1CCOC1=O`

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.