Protein profile

PA3965

transcriptional regulator

Genome: NC_002516.2

Gene: PA3965 Structure source: AlphaFold UniProt Q9HX51

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Amino acids 169

Annotations 4

Features 25

PDB binders 0

Druggability 0.962

Overview

Basic information about this protein and its source genome.

Accession: PA3965
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3965
Status: annotated
Amino acids: 169
Structure source: AlphaFold

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0043565 Binding to DNA of a specific nucleotide composition, e.g. GC-rich DNA binding, or with a specific sequence motif or type of DNA e.g. promotor binding or rDNA binding. GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription. GO:0043200 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an amino acid stimulus. An amino acid is a carboxylic acids containing one or more amino groups.

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 0.962

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:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0043565 Binding to DNA of a specific nucleotide composition, e.g. GC-rich DNA binding, or with a specific sequence motif or type of DNA e.g. promotor binding or rDNA binding.
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0043200 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of an amino acid stimulus. An amino acid is a carboxylic acids containing one or more amino groups.

Sequence Features

Domain/signature hits from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
67	152	FunFam	G3DSA:3.30.70.920:FF:000008	Transcriptional regulator, AsnC family
15	66	FunFam	G3DSA:1.10.10.10:FF:000104	AsnC family transcriptional regulator
14	124	SMART	SM00344	asnc
14	124	InterPro	IPR019888	Transcription regulator AsnC-like
30	41	PRINTS	PR00033	AsnC bacterial regulatory protein HTH signature
30	41	InterPro	IPR000485	AsnC-type HTH domain
41	60	PRINTS	PR00033	AsnC bacterial regulatory protein HTH signature
41	60	InterPro	IPR000485	AsnC-type HTH domain
14	30	PRINTS	PR00033	AsnC bacterial regulatory protein HTH signature
14	30	InterPro	IPR000485	AsnC-type HTH domain
5	132	SUPERFAMILY	SSF46785	Winged helix DNA-binding domain
5	132	InterPro	IPR036390	Winged helix DNA-binding domain superfamily
11	161	PANTHER	PTHR30154	LEUCINE-RESPONSIVE REGULATORY PROTEIN
15	66	Gene3D	G3DSA:1.10.10.10	-
15	66	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
80	155	Pfam	PF01037	Lrp/AsnC ligand binding domain
80	155	InterPro	IPR019887	Transcription regulator AsnC/Lrp, ligand binding domain
32	58	ProSitePatterns	PS00519	AsnC-type HTH domain signature.
32	58	InterPro	IPR019885	Transcription regulator HTH, AsnC-type, conserved site
67	152	Gene3D	G3DSA:3.30.70.920	-
15	63	CDD	cd00090	HTH_ARSR
15	63	InterPro	IPR011991	ArsR-like helix-turn-helix domain
14	75	ProSiteProfiles	PS50956	AsnC-type HTH domain profile.
14	75	InterPro	IPR000485	AsnC-type HTH domain
14	60	Pfam	PF13412	Winged helix-turn-helix DNA-binding

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 PA3965	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
2				0.962
8				0.693
4				0.606
3				0.26

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.

50 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.

No PDB ligands found through similar proteins.

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
ZINC2390999	0.655	275.3 Da LogP -1.99 TPSA 172.8	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC1605257	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O`
ZINC1605258	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](NC(=O)[C@H](N)CCSC)C(=O)O`
ZINC1605259	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@H](CCSC)C(=O)O`
ZINC1605260	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)N[C@H](CCSC)C(=O)O`
ZINC3055005	0.591	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCC[C@H](N)C(=O)O)C(=O)O`
ZINC3055007	0.591	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC3055010	0.591	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC2391099	0.586	274.3 Da LogP -2.59 TPSA 178.6	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O`
ZINC2522597	0.586	246.3 Da LogP -0.60 TPSA 129.7	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)O`
ZINC1569523	0.581	206.3 Da LogP -0.73 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)NCC(=O)O`
ZINC1593212	0.581	206.3 Da LogP -0.73 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)NCC(=O)O`
ZINC2384813	0.576	236.3 Da LogP -1.37 TPSA 112.7	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CO)C(=O)O`
ZINC2384835	0.576	264.3 Da LogP -0.89 TPSA 129.7	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O`
ZINC2390943	0.576	248.3 Da LogP 0.29 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C`
ZINC4557150	0.576	236.3 Da LogP -1.37 TPSA 112.7	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@H](CO)C(=O)O`
ZINC4899465	0.576	411.6 Da LogP 0.63 TPSA 121.5	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC…`
ZINC64219373	0.576	411.6 Da LogP 0.63 TPSA 121.5	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CCSC)…`
ZINC1532219	0.571	244.3 Da LogP 0.98 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O`
ZINC1532220	0.571	244.3 Da LogP 0.98 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)O`
ZINC1532221	0.571	244.3 Da LogP 0.98 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O`
ZINC1532222	0.571	244.3 Da LogP 0.98 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)O`
ZINC7997269	0.571	205.3 Da LogP 0.07 TPSA 99.2	✓ Ro5	✓ Clean	`CSC(=N)NCCC[C@@H](N)C(=O)O`
ZINC11755051	0.567	204.3 Da LogP 0.94 TPSA 46.3	✓ Ro5	✓ Clean	`CCN(CC)C(=O)[C@@H](N)CCSC`
ZINC57358674	0.567	205.3 Da LogP 1.41 TPSA 52.3	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)OC(C)(C)C`
ZINC57933694	0.567	205.3 Da LogP 1.41 TPSA 52.3	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)OC(C)(C)C`
ZINC62725402	0.567	204.3 Da LogP 0.94 TPSA 46.3	✓ Ro5	✓ Clean	`CCN(CC)C(=O)[C@H](N)CCSC`
ZINC1555366	0.565	232.3 Da LogP 0.15 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCCC[C@H](N)C(=O)O)C(=O)O`
ZINC1555367	0.565	232.3 Da LogP 0.15 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1555369	0.565	232.3 Da LogP 0.15 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1720127	0.565	218.3 Da LogP -0.24 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCC[C@H](N)C(=O)O)C(=O)O`
ZINC1720128	0.565	218.3 Da LogP -0.24 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1720130	0.565	218.3 Da LogP -0.24 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC19796052	0.553	219.2 Da LogP -1.73 TPSA 156.9	✓ Ro5	✓ Clean	`N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C(=O)O`
ZINC21982226	0.553	219.2 Da LogP -1.73 TPSA 156.9	✓ Ro5	✓ Clean	`N/C(=N\[N+](=O)[O-])NCCC[C@@H](N)C(=O)O`
ZINC1581634	0.552	203.2 Da LogP -2.22 TPSA 135.5	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](N)C(=O)NCC(=O)O`
ZINC1605717	0.552	230.3 Da LogP 0.59 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C`
ZINC1605718	0.552	230.3 Da LogP 0.59 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)C(=O)N[C@H](C(=O)O)C(C)C`
ZINC1605719	0.552	230.3 Da LogP 0.59 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@@H](C(=O)O)C(C)C`
ZINC1605720	0.552	230.3 Da LogP 0.59 TPSA 92.4	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)C(=O)N[C@@H](C(=O)O)C(C)C`
ZINC5500823	0.552	203.2 Da LogP -2.22 TPSA 135.5	✓ Ro5	✓ Clean	`NC(=O)CC[C@@H](N)C(=O)NCC(=O)O`
ZINC2390945	0.543	262.4 Da LogP 0.68 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O`
ZINC2516118	0.543	278.3 Da LogP -0.50 TPSA 129.7	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O`
ZINC4557160	0.543	262.4 Da LogP 0.68 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O`
ZINC4557161	0.543	262.4 Da LogP 0.68 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)O`
ZINC4557162	0.543	262.4 Da LogP 0.68 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)O`
ZINC1541834	0.533	218.3 Da LogP -1.08 TPSA 112.7	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)O`
ZINC2556618	0.533	246.3 Da LogP -0.60 TPSA 129.7	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O`
ZINC4556665	0.533	357.5 Da LogP 1.51 TPSA 121.5	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](…`
ZINC4556684	0.533	218.3 Da LogP -1.08 TPSA 112.7	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)C(=O)N[C@@H](CO)C(=O)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.