Protein profile

PA3184

HTH-type transcriptional regulator

Genome: NC_002516.2

Gene: PA3184 hexR Structure source: AlphaFold UniProt O68281

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Amino acids 285

Annotations 5

Features 22

PDB binders 3

Druggability 0.753

Overview

Basic information about this protein and its source genome.

Accession: PA3184
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3184 hexR
Status: annotated
Amino acids: 285
Structure source: AlphaFold

GO:0097367 Binding to a carbohydrate derivative. 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:1901135 The chemical reactions and pathways involving carbohydrate derivative. 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 0.753

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MKNLLEQIQSRLDELNKAERKVAEVILQNPQQATRFSIAALAQAAAVSEPTVNRFCRSFGMSGYPELKIQLAQSLASGAAFVTQAVAEDDGPEAYTRKIFSNTIASLDSAHKLLDPRVIDRAVDLLIQARQIHFFGLGASASVALDAQHKFFRFNLAVSAQADVLMQRMIASVAHTGDLFVVISYTGRTRELVEVAHLARENGASVLGLTAAGSPLARASTLCLDIPLPEDTDIYMPMTSRIVQLTVLDVLATGVTLRRGVDFQPHLRRIKESLVPTRYPLDEDN

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0097367 Binding to a carbohydrate derivative.
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:1901135 The chemical reactions and pathways involving carbohydrate derivative.
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.

22 records

Show feature table

Start	End	DB	Term	Name
1	277	PANTHER	PTHR30514	GLUCOKINASE
1	277	InterPro	IPR047640	HTH-type transcriptional regulator RpiR-like
93	273	SUPERFAMILY	SSF53697	SIS domain
93	273	InterPro	IPR046348	SIS domain superfamily
93	275	Gene3D	G3DSA:3.40.50.10490	-
122	261	ProSiteProfiles	PS51464	SIS domain profile.
122	261	InterPro	IPR001347	SIS domain
1	78	FunFam	G3DSA:1.10.10.10:FF:000060	DNA-binding transcriptional regulator HexR
1	78	SUPERFAMILY	SSF46689	Homeodomain-like
1	78	InterPro	IPR009057	Homeobox-like domain superfamily
119	254	CDD	cd05013	SIS_RpiR
119	254	InterPro	IPR035472	RpiR-like, SIS domain
1	78	Gene3D	G3DSA:1.10.10.10	-
1	78	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
3	77	Pfam	PF01418	Helix-turn-helix domain, rpiR family
3	77	InterPro	IPR000281	Helix-turn-helix protein RpiR
1	25	Coils	Coil	Coil
2	78	ProSiteProfiles	PS51071	RpiR-type HTH domain profile.
2	78	InterPro	IPR000281	Helix-turn-helix protein RpiR
93	278	FunFam	G3DSA:3.40.50.10490:FF:000009	DNA-binding transcriptional regulator HexR
125	253	Pfam	PF01380	SIS domain
125	253	InterPro	IPR001347	SIS domain

3D Structure

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

Loading 3D structure...

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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 PA3184	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
1				0.753

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
4QY	7EN5	P77245	301.2 Da LogP -2.96 TPSA 165.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COP(=…`
J79	7EN7	P77245	373.3 Da LogP -2.46 TPSA 192.1	1 viol.	✓ Clean	`C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H…`
MXE	3IWF	A0A0H2VHQ2	76.1 Da LogP -0.37 TPSA 29.5	✓ Ro5	✓ Clean	`COCCO`

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
ZINC100350901	1.000	301.2 Da LogP -2.96 TPSA 165.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@H](…`
ZINC1530414	1.000	301.2 Da LogP -2.96 TPSA 165.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)O[C@@H](COP(=O)(O)O)[C@H…`
ZINC1532625	1.000	301.2 Da LogP -2.96 TPSA 165.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](COP(=O)(O)O…`
ZINC245204467	1.000	301.2 Da LogP -2.96 TPSA 165.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](COP(=O)(O)…`
ZINC245204468	1.000	301.2 Da LogP -2.96 TPSA 165.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](COP(=O)(O)O…`
ZINC30725207	1.000	301.2 Da LogP -2.96 TPSA 165.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H]…`
ZINC4096363	1.000	301.2 Da LogP -2.96 TPSA 165.8	1 viol.	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H…`
ZINC4097100	1.000	301.2 Da LogP -2.96 TPSA 165.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)O[C@H](COP(=O)(O)O)[C@@H]…`
ZINC4097101	1.000	301.2 Da LogP -2.96 TPSA 165.8	1 viol.	✓ Clean	`CC(=O)N[C@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3861769	0.708	293.3 Da LogP -2.58 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]…`
ZINC4096938	0.708	293.3 Da LogP -2.58 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]…`
ZINC4245657	0.708	293.3 Da LogP -2.58 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H…`
ZINC44608202	0.708	293.3 Da LogP -2.58 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1…`
ZINC62227779	0.708	293.3 Da LogP -2.58 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](O[C@@H](C)C(=O)O)[C@@H](O)[C…`
ZINC71755829	0.708	293.3 Da LogP -2.58 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H…`
ZINC71755842	0.708	293.3 Da LogP -2.58 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@…`
ZINC79670001	0.708	293.3 Da LogP -2.58 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H…`
ZINC8585107	0.708	293.3 Da LogP -2.58 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1…`
ZINC8585110	0.708	293.3 Da LogP -2.58 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1…`
ZINC8602542	0.708	293.3 Da LogP -2.58 TPSA 145.6	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](O[C@H](C)C(=O)O)[C@@H](O)[C@…`
ZINC1580161	0.647	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	0.647	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	0.647	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	0.647	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	0.647	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	0.647	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	0.647	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC13543977	0.628	301.3 Da LogP -3.25 TPSA 162.6	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)O[C@H](COS(=O)(=O)O)[C@H]…`
ZINC13543979	0.628	301.3 Da LogP -3.25 TPSA 162.6	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)O[C@H](COS(=O)(=O)O)[C@@H…`
ZINC4096329	0.628	301.3 Da LogP -3.25 TPSA 162.6	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@@H]…`
ZINC4096360	0.628	301.3 Da LogP -3.25 TPSA 162.6	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@H](…`
ZINC12504154	0.622	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O`
ZINC1532546	0.622	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O`
ZINC4096190	0.622	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O`
ZINC4228241	0.622	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O`
ZINC4521831	0.622	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O`
ZINC1042045	0.615	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O`
ZINC16124914	0.615	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC2562219	0.615	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O`
ZINC3860151	0.615	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]…`
ZINC3870075	0.615	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]…`
ZINC3983907	0.615	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O`
ZINC4228290	0.615	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]…`
ZINC4293686	0.615	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O`
ZINC4301186	0.615	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]…`
ZINC5227360	0.615	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O`
ZINC5883957	0.615	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O`
ZINC5883978	0.615	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@H](O)O[C@@H](CO)[C@H](O)[C@@H]1O`
ZINC895332	0.615	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O`
ZINC901459	0.615	221.2 Da LogP -3.08 TPSA 119.3	✓ Ro5	✓ Clean	`CC(=O)N[C@@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]…`

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.