Protein profile

KP13_02734

putative HTH-type transcriptional regulator

Genome: KpKP13

Gene: AHE42698.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GT52

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Amino acids 217

Annotations 2

Features 23

PDB binders 8

Druggability 0.33

Overview

Basic information about this protein and its source genome.

Accession: KP13_02734
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42698.1
Status: annotated
Amino acids: 217
Structure source: AlphaFold + ColabFold

GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription. 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): Y
DEG identity (%): 41.748
DEG E-value: 2.63e-51
Localization: Cytoplasmic
ColabFold pLDDT: 80.39

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 0.33

Structure A0A0H3GT52

Pocket Pocket 6

P2Rank 0.18

Structure A0A0H3GT52

Pocket Pocket 1

ColabFold model

FPocket 0.523 · Pocket 18

P2Rank 0.103 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 15 / 4744 genomes with a hit

Normalized 0.003

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

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

23 records

Show feature table

Start	End	DB	Term	Name
150	215	ProSiteProfiles	PS50043	LuxR-type HTH domain profile.
150	215	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
146	214	SUPERFAMILY	SSF46894	C-terminal effector domain of the bipartite response regulators
146	214	InterPro	IPR016032	Signal transduction response regulator, C-terminal effector
154	211	SMART	SM00421	luxrmega5
154	211	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
156	211	Pfam	PF00196	Bacterial regulatory proteins, luxR family
156	211	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
7	156	Gene3D	G3DSA:3.40.50.2300	-
157	213	CDD	cd06170	LuxR_C_like
157	213	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
171	198	ProSitePatterns	PS00622	LuxR-type HTH domain signature.
171	198	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
157	214	Gene3D	G3DSA:1.10.10.10	-
157	214	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
146	212	PANTHER	PTHR44688	-
171	187	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
171	187	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
157	171	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
157	171	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
187	199	PRINTS	PR00038	LuxR bacterial regulatory protein HTH signature
187	199	InterPro	IPR000792	Transcription regulator LuxR, C-terminal
150	215	FunFam	G3DSA:1.10.10.10:FF:000153	LuxR family transcriptional regulator

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_A0A0H3GT52	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02734	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
6				0.33

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				3.22	0.111

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
18				0.523
1				0.272

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				2.37	0.062
2				1.19	0.01

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.

63 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
4QT	4ZMS	Q8DNC2	393.8 Da LogP 3.26 TPSA 84.9	✓ Ro5	✓ Clean	`c1(c(c(c(c(c1Br)OO)Br)OO)Br)N`
BEF	4E7P	Q8DNC2	66.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`[Be-](F)(F)F`
C2E	3KLO	Q9KKZ8	690.4 Da LogP -3.05 TPSA 349.6	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=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`
TAR	3KLO	Q9KKZ8	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@H]([C@@H](C(=O)O)O)(C(=O)O)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`
ZINC12501894	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]…`
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`
ZINC33494013	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]…`
ZINC4095501	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3…`
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`
ZINC88465990	1.000	345.2 Da LogP -1.52 TPSA 174.8	✓ Ro5	✓ Clean	`Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@@](=O)(O)O[C@H]…`
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`
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`
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`
ZINC4095503	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(O)O…`
ZINC4533542	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`
ZINC4533545	0.746	330.2 Da LogP -1.11 TPSA 148.8	✓ Ro5	✓ Clean	`O=c1[nH]cnc2c1ncn2[C@H]1O[C@H]2CO[P@](=O)(O)O[C…`
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`
ZINC28711394	0.706	415.3 Da LogP -0.17 TPSA 180.9	1 viol.	✓ Clean	`CCCC(=O)O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@H]2O[C@…`
ZINC13515981	0.701	415.3 Da LogP -0.37 TPSA 177.9	✓ Ro5	✓ Clean	`CCCC(=O)Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O…`
ZINC59124892	0.700	213.2 Da LogP 0.18 TPSA 72.5	✓ Ro5	✓ Clean	`O=CCCCCC(=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.