Protein profile

PA3699

transcriptional regulator

Genome: NC_002516.2

Gene: PA3699 Structure source: Experimental + AlphaFold UniProt Q9HXU1

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Amino acids 237

Annotations 1

Features 7

PDB binders 4

Druggability 0.894

Overview

Basic information about this protein and its source genome.

Accession: PA3699
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3699
Status: annotated
Amino acids: 237
Structure source: Experimental + AlphaFold

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 0.894

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

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.

7 records

Show feature table

Start	End	DB	Term	Name
40	83	Pfam	PF00440	Bacterial regulatory proteins, tetR family
40	83	InterPro	IPR001647	DNA-binding HTH domain, TetR-type
32	103	SUPERFAMILY	SSF46689	Homeodomain-like
32	103	InterPro	IPR009057	Homeobox-like domain superfamily
35	237	Gene3D	G3DSA:1.10.357.10	Tetracycline Repressor, domain 2
34	94	ProSiteProfiles	PS50977	TetR-type HTH domain profile.
34	94	InterPro	IPR001647	DNA-binding HTH domain, TetR-type

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

1 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 3KKD	X-ray	2.10 Å	A,B,C	100.0% 1-237	PDBe RCSB PDBj File	Viewing
AlphaFold PA3699	AlphaFold	—	—	full sequence	—	Loaded

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				0.894

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	28.5	0.925
2	1.15	0.009
3	0.58	0.0

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				0.898
2				0.259

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.

54 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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
15P	3KKD 2.10 Å Open crystal	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`

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
ET	3V78	P95092	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N`
MGR	3HTI	Q79SH7	329.5 Da LogP 4.39 TPSA 6.2	✓ Ro5	Alert	`CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3`
TMO	7ACM	P75811	75.1 Da LogP 0.19 TPSA 23.1	✓ Ro5	✓ Clean	`C[N+](C)(C)[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
ZINC119632	1.000	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3953819	1.000	329.5 Da LogP 4.39 TPSA 6.2	✓ Ro5	Alert	`CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC13763987	0.871	372.5 Da LogP 4.46 TPSA 9.5	✓ Ro5	Alert	`CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C…`
ZINC68601144	0.750	373.5 Da LogP 4.09 TPSA 43.5	✓ Ro5	Alert	`CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2cccc(C(=O…`
ZINC100078802	0.730	358.5 Da LogP 4.44 TPSA 18.3	✓ Ro5	Alert	`CNc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc…`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC3873992	0.711	387.6 Da LogP 4.59 TPSA 6.2	✓ Ro5	Alert	`CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc([N+](…`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC12501520	0.688	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1559822	0.688	371.5 Da LogP 4.31 TPSA 68.0	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(NCCCN)ccc2c2ccc(N)cc21`
ZINC1692489	0.688	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC3874716	0.688	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	0.688	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	0.688	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4530388	0.688	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5178829	0.688	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	0.688	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5701172	0.688	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861	0.688	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC3861660	0.667	300.4 Da LogP 3.65 TPSA 55.9	✓ Ro5	Alert	`C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21`
ZINC4773387	0.667	301.4 Da LogP 4.25 TPSA 20.3	✓ Ro5	Alert	`CN(C)c1ccc(C(=C2C=CC(=O)C=C2)c2ccccc2)cc1`
ZINC575432150	0.667	344.4 Da LogP -0.89 TPSA 100.5	✓ Ro5	✓ Clean	`COCCOCCOCCS(=O)(=O)CCOCCOCCO`
ZINC622264	0.660	414.6 Da LogP 4.99 TPSA 55.9	✓ Ro5	✓ Clean	`CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2c…`
ZINC1857524240	0.652	207.3 Da LogP -0.75 TPSA 60.0	✓ Ro5	✓ Clean	`COCCNCCOCCOCCO`
ZINC3861438	0.643	401.6 Da LogP 4.98 TPSA 6.2	✓ Ro5	Alert	`CC[N+](C)(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2cc…`
ZINC1667641	0.610	285.4 Da LogP 4.07 TPSA 29.9	✓ Ro5	Alert	`C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccccc21`
ZINC5650743	0.600	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC6403917	0.600	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC116078641	0.583	222.2 Da LogP -0.80 TPSA 74.2	✓ Ro5	✓ Clean	`COC(=O)COCCOCCOCCO`
ZINC1857790631	0.583	280.3 Da LogP -0.39 TPSA 83.5	✓ Ro5	✓ Clean	`COC(=O)CCOCCOCCOCCOCCO`
ZINC196151418	0.583	266.3 Da LogP -0.78 TPSA 83.5	✓ Ro5	✓ Clean	`COC(=O)COCCOCCOCCOCCO`
ZINC202958272	0.583	236.3 Da LogP -0.41 TPSA 74.2	✓ Ro5	✓ Clean	`COC(=O)CCOCCOCCOCCO`
ZINC34111591	0.583	207.3 Da LogP -1.06 TPSA 62.2	✓ Ro5	✓ Clean	`COCCOCCN(CCO)CCO`
ZINC642881862	0.583	324.4 Da LogP -0.38 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)CCOCCOCCOCCOCCOCCO`
ZINC14982215	0.559	316.4 Da LogP 4.75 TPSA 6.5	✓ Ro5	Alert	`CN(C)c1ccc(C(=C2C=CC=C2)c2ccc(N(C)C)cc2)cc1`
ZINC5422997	0.556	343.5 Da LogP 4.77 TPSA 30.3	✓ Ro5	Alert	`CN(C)c1ccc(C(=C2C=CC(=N)C=C2)c2ccc(N(C)C)cc2)cc1`
ZINC4272028	0.551	439.6 Da LogP 3.65 TPSA 69.8	✓ Ro5	Alert	`COc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc…`
ZINC34764844	0.550	206.3 Da LogP 1.09 TPSA 36.9	✓ Ro5	✓ Clean	`CCCOCCOCCOCCOC`
ZINC1644613	0.545	206.3 Da LogP 0.83 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCO`
ZINC173350	0.543	225.3 Da LogP 2.98 TPSA 20.3	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)c2ccccc2)cc1`
ZINC2383745924	0.542	398.5 Da LogP -0.01 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCC(CO)COCCOCCOCCOC`
ZINC4521520	0.526	357.5 Da LogP 4.82 TPSA 18.8	✓ Ro5	Alert	`CN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=…`

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.