Protein profile

PA0236

transcriptional regulator

Genome: NC_002516.2

Gene: PA0236 Structure source: AlphaFold UniProt Q9I6Q2

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Amino acids 259

Annotations 4

Features 20

PDB binders 3

Druggability 0.685

Overview

Basic information about this protein and its source genome.

Accession: PA0236
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0236
Status: annotated
Amino acids: 259
Structure source: AlphaFold

GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid). 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: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 0.685

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MAGSLIERALGLLELLASDARGLPLQQLADRLDIPKSAAHRMLAELIRLGYVRQDDDTSRYRLSTRLAALGFRFLASSGVVDLVQPVLDGLARETGELVRLGVIEGDRQTWIAKSQGATSGLRYDPDMGREAPLFYTASGHAWLASLSDKAALALVERQGVGAARDFGPNAPRSRSELLRYLKRAREHGYAWQIECSAPGMAAMAALVRHPEDGRALGVLSVAGPSARFGEARMHELAPLLLAAAQDLSHASQASELFR

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
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: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.

Sequence Features

Domain/signature hits from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
2	73	FunFam	G3DSA:1.10.10.10:FF:000056	IclR family transcriptional regulator
66	254	ProSiteProfiles	PS51078	IclR effector binding domain profile.
66	254	InterPro	IPR014757	Transcription regulator IclR, C-terminal
72	256	Gene3D	G3DSA:3.30.450.40	-
72	256	InterPro	IPR029016	GAF-like domain superfamily
6	76	SUPERFAMILY	SSF46785	Winged helix DNA-binding domain
6	76	InterPro	IPR036390	Winged helix DNA-binding domain superfamily
4	71	Gene3D	G3DSA:1.10.10.10	-
4	71	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
72	256	FunFam	G3DSA:3.30.450.40:FF:000084	IclR family transcriptional regulator
70	251	SUPERFAMILY	SSF55781	GAF domain-like
3	65	ProSiteProfiles	PS51077	IclR-type HTH domain profile.
3	65	InterPro	IPR005471	Transcription regulator IclR, N-terminal
2	93	SMART	SM00346	iclrneu
2	93	InterPro	IPR005471	Transcription regulator IclR, N-terminal
6	56	Pfam	PF09339	IclR helix-turn-helix domain
6	56	InterPro	IPR005471	Transcription regulator IclR, N-terminal
123	250	Pfam	PF01614	Bacterial transcriptional regulator
123	250	InterPro	IPR014757	Transcription regulator IclR, C-terminal
6	255	PANTHER	PTHR30136	HELIX-TURN-HELIX TRANSCRIPTIONAL REGULATOR, ICLR FAMILY

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 PA0236	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				0.685
1				0.21

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.

53 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
3HB	5HPI	Q43992	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)C(=O)O`
GOA	2O99	P16528	76.1 Da LogP -0.94 TPSA 57.5	✓ Ro5	✓ Clean	`C(C(=O)O)O`
PYR	2O9A	P16528	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=O)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
ZINC2528944	0.760	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2cccc(O)c2)c1`
ZINC95883986	0.731	242.2 Da LogP 2.32 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2cccc(O)c2)cc1`
ZINC39410336	0.727	242.2 Da LogP 2.16 TPSA 74.6	✓ Ro5	Alert	`O=C(C(=O)c1cccc(O)c1)c1cccc(O)c1`
ZINC207916	0.625	270.2 Da LogP 2.31 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1cccc(C(=O)c2cccc(C(=O)O)c2)c1`
ZINC3897007	0.625	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2cccc(C(=O)O)c2)c1`
ZINC126324	0.607	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2ccc(O)cc2)c1`
ZINC2528943	0.607	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2cccc(O)c2)cc1`
ZINC65347101	0.594	215.2 Da LogP 2.15 TPSA 70.4	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(-c2cccc(O)c2)c1`
ZINC38221268	0.593	214.2 Da LogP 2.33 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1cccc(O)c1`
ZINC167226	0.577	248.0 Da LogP 1.99 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc(I)c1`
ZINC404749	0.577	201.0 Da LogP 2.15 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc(Br)c1`
ZINC409186	0.577	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1cccc(C(=O)c2ccccc2)c1`
ZINC896125	0.571	246.2 Da LogP 1.74 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)c1c(O)cc(O)cc1O`
ZINC2528073	0.567	213.2 Da LogP 2.64 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)c1cccc(O)c1`
ZINC2558112	0.567	214.2 Da LogP 2.61 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1)c1cccc(O)c1`
ZINC38167261	0.567	208.2 Da LogP 0.62 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)C(=O)CC(=O)c1cccc(O)c1`
ZINC6732169	0.567	208.2 Da LogP 0.94 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)C(=O)/C=C(\O)c1cccc(O)c1`
ZINC4517889	0.559	358.4 Da LogP 4.07 TPSA 103.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2c1`
ZINC571052	0.559	241.2 Da LogP 2.84 TPSA 69.9	✓ Ro5	✓ Clean	`O=C(O)c1cccc(/N=C/c2cccc(O)c2)c1`
ZINC1733828	0.556	256.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc(Cc2cccc(C(=O)O)c2)c1`
ZINC1975495787	0.556	362.3 Da LogP 4.12 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2cc(C(=O)O)cc(-c3cccc(C(=O)O)c3)…`
ZINC22014479	0.556	376.4 Da LogP 3.96 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)c1cccc(C(c2cccc(C(=O)O)c2)c2cccc(C(=O)O)c…`
ZINC256769155	0.556	270.2 Da LogP 3.50 TPSA 99.3	✓ Ro5	Alert	`O=C(O)c1cccc(N=Nc2cccc(C(=O)O)c2)c1`
ZINC32144121	0.556	270.2 Da LogP 3.50 TPSA 99.3	✓ Ro5	Alert	`O=C(O)c1cccc(/N=N/c2cccc(C(=O)O)c2)c1`
ZINC59568937	0.556	286.2 Da LogP 2.45 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2cc(C(=O)O)cc(C(=O)O)c2)c1`
ZINC1687604	0.552	214.2 Da LogP 2.33 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)c1ccccc1O`
ZINC1812572	0.552	300.3 Da LogP 1.26 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(NCCNC(=O)c1cccc(O)c1)c1cccc(O)c1`
ZINC102314234	0.548	210.3 Da LogP 2.14 TPSA 57.5	✓ Ro5	✓ Clean	`C/C(=C(\S)C(=O)O)c1cccc(O)c1`
ZINC115778137	0.548	216.2 Da LogP 1.55 TPSA 83.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2ncc(O)cn2)c1`
ZINC20266271	0.548	233.3 Da LogP 2.80 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)N1CCCCCCC1`
ZINC2527902	0.548	230.2 Da LogP 2.88 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2cccc(O)c2)cc1`
ZINC6092515	0.548	230.2 Da LogP 2.88 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)c1cccc(Oc2ccc(O)cc2)c1`
ZINC6760627	0.548	205.3 Da LogP 2.02 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)N1CCCCC1`
ZINC82714784	0.548	229.2 Da LogP 2.83 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc(Nc2ccc(O)cc2)c1`
ZINC114978504	0.536	306.3 Da LogP 3.14 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc(P(c2ccccc2)c2ccccc2)c1`
ZINC1641044	0.536	202.2 Da LogP 0.63 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1cccc(S(=O)(=O)O)c1`
ZINC35785283	0.536	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2cccc(C(=O)O)c2)cc1`
ZINC39055764	0.536	218.1 Da LogP 2.13 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1cccc(C(=O)C(F)(F)F)c1`
ZINC7023245	0.536	206.2 Da LogP 2.61 TPSA 54.4	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)c1cccc(C(=O)O)c1`
ZINC16947593	0.533	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2ccccc2O)c1`
ZINC1701437	0.533	232.7 Da LogP 3.28 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccc(Cl)cc1)c1cccc(O)c1`
ZINC39257837	0.533	216.2 Da LogP 2.76 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)c1cccc(O)c1`
ZINC16677502	0.531	207.2 Da LogP 0.86 TPSA 49.8	✓ Ro5	✓ Clean	`O=C(c1cccc(O)c1)N1CCOCC1`
ZINC17314466	0.531	224.3 Da LogP 3.29 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccccc1)c1cccc(O)c1`
ZINC1953083679	0.531	225.3 Da LogP 1.95 TPSA 78.2	✓ Ro5	✓ Clean	`N=[S@@](=O)(c1cccc(C(=O)O)c1)C1CC1`
ZINC1953083680	0.531	225.3 Da LogP 1.95 TPSA 78.2	✓ Ro5	✓ Clean	`N=[S@](=O)(c1cccc(C(=O)O)c1)C1CC1`
ZINC35585911	0.531	228.2 Da LogP 2.75 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1cccc(O)c1`
ZINC4726187	0.531	224.3 Da LogP 3.29 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccccc1)c1cccc(O)c1`
ZINC514287932	0.531	208.2 Da LogP 1.15 TPSA 83.8	✓ Ro5	✓ Clean	`C=C(OC(=O)c1cccc(O)c1)C(=O)O`
ZINC39316388	0.517	213.2 Da LogP 3.13 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)c1cccc(Nc2ccccc2)c1`

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.