Protein profile

KP13_32150

Transcriptional regulator AcoK

Genome: KpKP13

Gene: AHE46173.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GNS7

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Amino acids 921

Annotations 3

Features 30

PDB binders 5

Druggability 0.899

Overview

Basic information about this protein and its source genome.

Accession: KP13_32150
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46173.1
Status: annotated
Amino acids: 921
Structure source: AlphaFold + ColabFold

GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription. GO:0005515 Binding to a protein. 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
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 85.09

Selected Druggability evidence

AlphaFold / UniProt model

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 0.899

Structure A0A0H3GNS7

Pocket Pocket 7

P2Rank 0.921

Structure A0A0H3GNS7

Pocket Pocket 1

ColabFold model

FPocket 0.693 · Pocket 2

P2Rank 0.937 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 4 / 4744 genomes with a hit

Normalized 0.001

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0005515 Binding to a protein.
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.

30 records

Show feature table

Start	End	DB	Term	Name
860	916	CDD	cd06170	LuxR_C_like
860	916	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
45	226	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
45	226	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
25	199	Gene3D	G3DSA:3.40.50.300	-
25	199	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
335	917	PANTHER	PTHR43214	TWO-COMPONENT RESPONSE REGULATOR
335	917	InterPro	IPR039420	Transcriptional regulatory protein WalR-like
855	920	SUPERFAMILY	SSF46894	C-terminal effector domain of the bipartite response regulators
855	920	InterPro	IPR016032	Signal transduction response regulator, C-terminal effector
874	901	ProSitePatterns	PS00622	LuxR-type HTH domain signature.
874	901	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
857	914	SMART	SM00421	luxrmega5
857	914	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
483	820	Pfam	PF17874	MalT-like TPR region
483	820	InterPro	IPR041617	MalT-like TPR region
860	912	Pfam	PF00196	Bacterial regulatory proteins, luxR family
860	912	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
854	921	Gene3D	G3DSA:1.10.10.10	-
854	921	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
853	918	ProSiteProfiles	PS50043	LuxR-type HTH domain profile.
853	918	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
468	830	Gene3D	G3DSA:1.25.40.10	Tetratricopeptide repeat domain
468	830	InterPro	IPR011990	Tetratricopeptide-like helical domain superfamily
874	890	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
874	890	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
860	874	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
860	874	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
890	902	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
890	902	InterPro	IPR000792	Transcription regulator LuxR, C-terminal

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 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GNS7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_32150	ColabFold	—	—	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
7				0.899
32				0.407

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	21.31	0.868
2	4.1	0.165
3	3.87	0.151
4	3.7	0.141
5	2.77	0.085

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				0.693
10				0.365

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	20.58	0.858
2	9.77	0.525
3	4.93	0.222
4	3.56	0.131
5	2.86	0.09

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.

60 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
BEZ	1HZ4	P06993	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
HL0	3QP4	D3W065	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCOC1=O`
HL6	3QP1	D3W065	199.2 Da LogP 1.00 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCC(=O)N[C@H]1CCOC1=O`
HLC	3QP5	D3W065	297.7 Da LogP 1.93 TPSA 64.6	✓ Ro5	✓ Clean	`c1cc(ccc1OCCCC(=O)N[C@H]2CCOC2=O)Cl`
HTF	3QP2	D3W065	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1823953	D3W065	6.42	297.7 Da LogP 1.93 TPSA 64.6	✓ Ro5	✓ Clean	`O=C(CCCOc1ccc(Cl)cc1)NC1CCOC1=O`
CHEMBL3740822	D3W065	—	172.2 Da LogP 0.27 TPSA 58.6	✓ Ro5	✓ Clean	`CCCC(=O)NN1CCOC1=O`
CHEMBL3742268	D3W065	—	298.4 Da LogP 2.57 TPSA 75.7	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)NN1CCOC1=O`
HL4	D3W065	—	171.2 Da LogP 0.22 TPSA 55.4	✓ Ro5	✓ Clean	`CCCC(=O)N[C@H]1CCOC1=O`
OHN	D3W065	—	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`

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
ZINC100648301	1.000	311.5 Da LogP 4.12 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC103679989	1.000	269.4 Da LogP 2.95 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC13350890	1.000	213.3 Da LogP 1.39 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC136677465	1.000	241.3 Da LogP 2.17 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC136926241	1.000	297.4 Da LogP 3.73 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC4102234	1.000	213.3 Da LogP 1.39 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764482	1.000	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764633	1.000	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC42764884	1.000	269.4 Da LogP 2.95 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC43617550	1.000	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC62235613	1.000	227.3 Da LogP 1.78 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC64633540	1.000	283.4 Da LogP 3.34 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC64857746	1.000	339.5 Da LogP 4.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857785	1.000	297.4 Da LogP 3.73 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857786	1.000	325.5 Da LogP 4.51 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64857990	1.000	241.3 Da LogP 2.17 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64859360	1.000	311.5 Da LogP 4.12 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC64859363	1.000	255.4 Da LogP 2.56 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC85891448	1.000	339.5 Da LogP 4.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)N[C@@H]1CCOC1=O`
ZINC64859423	0.872	337.5 Da LogP 4.68 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC27647307	0.825	309.5 Da LogP 3.90 TPSA 55.4	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)N[C@H]1CCOC1=O`
ZINC3269660	0.824	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC135816904	0.821	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC137084200	0.821	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC137084239	0.821	353.5 Da LogP 4.08 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146039	0.821	283.4 Da LogP 2.13 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC38146043	0.821	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764477	0.821	269.3 Da LogP 1.74 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42804658	0.821	325.4 Da LogP 3.30 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC45789166	0.821	255.3 Da LogP 1.35 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CCC(=O)N[C@H]1CCOC1=O`
ZINC8436849	0.821	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC8436851	0.821	297.4 Da LogP 2.52 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC57382	0.800	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC6220	0.800	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC4102231	0.795	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC6397039	0.795	241.3 Da LogP 0.96 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC(=O)CC(=O)N[C@@H]1CCOC1=O`
ZINC2504355	0.778	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC64859369	0.750	351.5 Da LogP 3.85 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC83811844	0.737	229.2 Da LogP 0.06 TPSA 92.7	✓ Ro5	✓ Clean	`O=C(O)CCCCC(=O)N[C@H]1CCOC1=O`
ZINC100165428	0.711	323.4 Da LogP 3.07 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC42764670	0.711	323.4 Da LogP 3.07 TPSA 72.5	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC95704995	0.711	351.5 Da LogP 3.85 TPSA 72.5	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCC(=O)CC(=O)N[C@H]1CCOC1=O`
ZINC59124892	0.700	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`O=CCCCCC(=O)N[C@H]1CCOC1=O`
ZINC1672966	0.688	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC34057267	0.684	274.3 Da LogP 4.72 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC100295683	0.682	271.4 Da LogP 1.53 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCC[C@H](O)CC(=O)N[C@H]1CCOC1=O`
ZINC101239737	0.682	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCC[C@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC101239738	0.682	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC103636972	0.682	271.4 Da LogP 1.53 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCC[C@@H](O)CC(=O)N[C@@H]1CCOC1=O`
ZINC42764622	0.682	299.4 Da LogP 2.31 TPSA 75.6	✓ Ro5	✓ Clean	`CCCCCCCCC[C@@H](O)CC(=O)N[C@H]1CCOC1=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.