Protein profile

PA2885

atu genes repressor

Genome: NC_002516.2

Gene: atuR PA2885 Structure source: AlphaFold UniProt Q9HZW2

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Amino acids 198

Annotations 7

Features 19

PDB binders 5

Druggability 0.873

Overview

Basic information about this protein and its source genome.

Accession: PA2885
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: atuR PA2885
Status: annotated
Amino acids: 198
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: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:0045892 Any process that stops, prevents, or reduces the frequency, rate or extent of cellular DNA-templated transcription. GO:0045827 Any process that stops, prevents, or reduces the frequency, rate or extent of the chemical reactions and pathways involving isoprenoid. 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: Unknown

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 0.873

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

7 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: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:0045892 Any process that stops, prevents, or reduces the frequency, rate or extent of cellular DNA-templated transcription.
GO:0045827 Any process that stops, prevents, or reduces the frequency, rate or extent of the chemical reactions and pathways involving isoprenoid.
GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0046247 The chemical reactions and pathways resulting in the breakdown of terpenes, any of a large group of hydrocarbons made up of isoprene units.

Sequence Features

Domain/signature hits from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
20	33	PRINTS	PR00455	TetR bacterial regulatory protein HTH signature
20	33	InterPro	IPR001647	DNA-binding HTH domain, TetR-type
41	64	PRINTS	PR00455	TetR bacterial regulatory protein HTH signature
41	64	InterPro	IPR001647	DNA-binding HTH domain, TetR-type
14	74	ProSiteProfiles	PS50977	TetR-type HTH domain profile.
14	74	InterPro	IPR001647	DNA-binding HTH domain, TetR-type
32	63	ProSitePatterns	PS01081	TetR-type HTH domain signature.
32	63	InterPro	IPR023772	DNA-binding HTH domain, TetR-type, conserved site
3	198	Gene3D	G3DSA:1.10.357.10	Tetracycline Repressor, domain 2
11	91	SUPERFAMILY	SSF46689	Homeodomain-like
11	91	InterPro	IPR009057	Homeobox-like domain superfamily
9	196	PANTHER	PTHR30055	HTH-TYPE TRANSCRIPTIONAL REGULATOR RUTR
1	198	FunFam	G3DSA:1.10.357.10:FF:000040	TetR family transcriptional regulator
89	195	Pfam	PF17932	Tetracyclin repressor-like, C-terminal domain
89	195	InterPro	IPR041490	HTH-type transcriptional repressor KstR2, C-terminal
87	195	SUPERFAMILY	SSF48498	Tetracyclin repressor-like, C-terminal domain
87	195	InterPro	IPR036271	Tetracyclin repressor-like, C-terminal domain superfamily
20	65	Pfam	PF00440	Bacterial regulatory proteins, tetR family
20	65	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.

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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 PA2885	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				0.873
1				0.409

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.

55 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
DCC	1VI0	P94548	949.8 Da LogP 2.59 TPSA 363.6	3 viol.	✓ Clean	`CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)…`
DG	5K7Z	Q1D4I5	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N…`
IVC	5K7H	Q1D4I5	851.7 Da LogP -0.29 TPSA 363.6	3 viol.	✓ Clean	`CC(C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=…`
ST9	3WHC	P94548	1034.0 Da LogP 4.93 TPSA 363.6	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C…`
UCA	4W97	P9WMB9	987.8 Da LogP 0.41 TPSA 397.8	3 viol.	✓ Clean	`C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)SCCNC(…`

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
ZINC12296728	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)…`
ZINC13527599	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O…`
ZINC13527603	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)…`
ZINC1532627	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)…`
ZINC1730395	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O…`
ZINC3869846	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O…`
ZINC3869847	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2…`
ZINC3869848	1.000	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O…`
ZINC10512	0.745	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[…`
ZINC3869839	0.745	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[n…`
ZINC3983944	0.745	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[…`
ZINC404254	0.745	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[…`
ZINC404255	0.745	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[n…`
ZINC404256	0.745	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[n…`
ZINC404257	0.745	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH…`
ZINC8613543	0.745	267.2 Da LogP -1.66 TPSA 139.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)…`
ZINC4531685	0.737	332.2 Da LogP -1.12 TPSA 159.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](O)[C@H](COP(=O)…`
ZINC4531686	0.737	332.2 Da LogP -1.12 TPSA 159.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@H](COP(=O)(…`
ZINC4531687	0.737	332.2 Da LogP -1.12 TPSA 159.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](O)[C@H](COP(=O)…`
ZINC14963236	0.689	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](OP(=O)(O)O)[C@@H](CO…`
ZINC14963244	0.689	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)…`
ZINC14963248	0.689	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O…`
ZINC2522482	0.689	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](OP(=O)(O)O)[C@H](CO)…`
ZINC4543679	0.689	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](OP(=O)(O)O)[C@H](CO)O…`
ZINC4543681	0.689	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@H](CO)O2…`
ZINC4543684	0.689	347.2 Da LogP -1.54 TPSA 185.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](OP(=O)(O)O)[C@H](CO)O…`
ZINC35653236	0.677	421.4 Da LogP 0.06 TPSA 162.4	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]…`
ZINC6585286	0.656	327.2 Da LogP -0.07 TPSA 156.3	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C=C[C@@H](COP(=O)(O)O)C2)c(=O…`
ZINC6585348	0.644	266.3 Da LogP -1.69 TPSA 145.1	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](N)[C@@H](CO)O2)c(=O)[n…`
ZINC3790336	0.633	269.2 Da LogP -0.68 TPSA 119.0	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[n…`
ZINC1708083	0.615	351.3 Da LogP -0.52 TPSA 151.4	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C…`
ZINC4887467	0.615	351.3 Da LogP -0.52 TPSA 151.4	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)…`
ZINC4887468	0.615	351.3 Da LogP -0.52 TPSA 151.4	✓ Ro5	✓ Clean	`CC(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C…`
ZINC4887469	0.615	351.3 Da LogP -0.52 TPSA 151.4	✓ Ro5	✓ Clean	`CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)…`
ZINC17193969	0.609	292.3 Da LogP -0.34 TPSA 167.8	✓ Ro5	Alert	`[N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32…`
ZINC25762090	0.597	355.2 Da LogP -0.16 TPSA 144.2	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)C[C…`
ZINC3869877	0.597	332.2 Da LogP -1.12 TPSA 159.8	✓ Ro5	✓ Clean	`O=c1nc[nH]c2c1ncn2[C@@H]1C[C@@H](O)[C@H](COP(=O…`
ZINC71774763	0.594	432.3 Da LogP -2.23 TPSA 198.3	1 viol.	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)N3CCOCC3…`
ZINC17327238	0.574	283.3 Da LogP -0.29 TPSA 122.2	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=S)[…`
ZINC17969618	0.574	283.3 Da LogP -0.29 TPSA 122.2	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[n…`
ZINC18088090	0.574	283.3 Da LogP -0.29 TPSA 122.2	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(=S)[…`
ZINC4803617	0.574	283.3 Da LogP -0.29 TPSA 122.2	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](CO)O2)c(=S)[n…`
ZINC4803619	0.574	283.3 Da LogP -0.29 TPSA 122.2	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@H](CO)O2)c(=S)[nH…`
ZINC4803622	0.574	283.3 Da LogP -0.29 TPSA 122.2	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=S)[…`
ZINC4803625	0.574	283.3 Da LogP -0.29 TPSA 122.2	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@H](CO)O2)c(=S)[n…`
ZINC88466058	0.571	401.4 Da LogP -0.03 TPSA 154.6	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@H]2C[C@H](OC(=O)COc3ccccc3)[C@@H…`
ZINC12503923	0.567	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c…`
ZINC12503924	0.567	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(…`
ZINC3861759	0.567	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=…`
ZINC3869818	0.567	307.2 Da LogP -1.42 TPSA 157.1	✓ Ro5	✓ Clean	`Nc1ccn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)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.