Protein profile

KP13_04065

HTH-type transcriptional regulator betI

Genome: KpKP13

Gene: betI AHE45135.1 Structure source: AlphaFold + ColabFold UniProt A0A483R1H5

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Amino acids 193

Annotations 1

Features 14

PDB binders 3

Druggability 0.954

Overview

Basic information about this protein and its source genome.

Accession: KP13_04065
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: betI AHE45135.1
Status: annotated
Amino acids: 193
Structure source: AlphaFold + ColabFold

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: 93.15

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 0.954

Structure A0A483R1H5

Pocket Pocket 1

P2Rank 0.886

Structure A0A483R1H5

Pocket Pocket 1

ColabFold model

FPocket 0.963 · Pocket 1

P2Rank 0.827 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 1 / 4744 genomes with a hit

Normalized 0

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.

14 records

Show feature table

Start	End	DB	Term	Name
5	186	Gene3D	G3DSA:1.10.357.10	Tetracycline Repressor, domain 2
12	25	PRINTS	PR00455	TetR bacterial regulatory protein HTH signature
12	25	InterPro	IPR001647	DNA-binding HTH domain, TetR-type
33	56	PRINTS	PR00455	TetR bacterial regulatory protein HTH signature
33	56	InterPro	IPR001647	DNA-binding HTH domain, TetR-type
1	132	PANTHER	PTHR47506	TRANSCRIPTIONAL REGULATORY PROTEIN
6	66	ProSiteProfiles	PS50977	TetR-type HTH domain profile.
6	66	InterPro	IPR001647	DNA-binding HTH domain, TetR-type
85	172	Pfam	PF17937	Tetracyclin repressor-like, C-terminal domain
85	172	InterPro	IPR041479	TetR transcriptional regulator CgmR-like, C-terminal domain
1	76	SUPERFAMILY	SSF46689	Homeodomain-like
1	76	InterPro	IPR009057	Homeobox-like domain superfamily
13	58	Pfam	PF00440	Bacterial regulatory proteins, tetR family
13	58	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

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_A0A483R1H5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04065	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
1				0.954

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				19.49	0.84

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				0.963

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	16.79	0.787
2	1.46	0.02
3	1.35	0.015

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.

27 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
CTY	6U18	Q9EVJ6	748.0 Da LogP 2.44 TPSA 182.9	2 viol.	✓ Clean	`CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@](…`
ERY	3FRQ	Q9EVJ6	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@](…`
FLC	6U18	Q9EVJ6	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=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).

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
ZINC239222141	0.920	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239222142	0.920	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239415425	0.920	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239415426	0.920	733.9 Da LogP 1.79 TPSA 193.9	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239415175	0.765	790.0 Da LogP 2.75 TPSA 200.0	2 viol.	✓ Clean	`CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@…`
ZINC239415176	0.765	790.0 Da LogP 2.75 TPSA 200.0	2 viol.	✓ Clean	`CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@…`
ZINC239415177	0.765	790.0 Da LogP 2.75 TPSA 200.0	2 viol.	✓ Clean	`CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@…`
ZINC239415178	0.765	790.0 Da LogP 2.75 TPSA 200.0	2 viol.	✓ Clean	`CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C@H](O[C@…`
ZINC239347287	0.762	749.0 Da LogP 1.90 TPSA 180.1	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239347288	0.762	749.0 Da LogP 1.90 TPSA 180.1	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239347289	0.762	749.0 Da LogP 1.90 TPSA 180.1	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239347290	0.762	749.0 Da LogP 1.90 TPSA 180.1	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239165236	0.722	862.1 Da LogP 2.68 TPSA 226.3	2 viol.	✓ Clean	`CCOC(=O)CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C…`
ZINC239165237	0.722	862.1 Da LogP 2.68 TPSA 226.3	2 viol.	✓ Clean	`CCOC(=O)CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C…`
ZINC239165238	0.722	862.1 Da LogP 2.68 TPSA 226.3	2 viol.	✓ Clean	`CCOC(=O)CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C…`
ZINC239165239	0.722	862.1 Da LogP 2.68 TPSA 226.3	2 viol.	✓ Clean	`CCOC(=O)CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@H](C)[C…`
ZINC238901135	0.690	747.0 Da LogP 3.18 TPSA 159.8	2 viol.	✓ Clean	`CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC…`
ZINC238901136	0.690	747.0 Da LogP 3.18 TPSA 159.8	2 viol.	✓ Clean	`CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC…`
ZINC238901137	0.690	747.0 Da LogP 3.18 TPSA 159.8	2 viol.	✓ Clean	`CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC…`
ZINC238901138	0.690	747.0 Da LogP 3.18 TPSA 159.8	2 viol.	✓ Clean	`CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC…`
ZINC239025474	0.674	715.9 Da LogP 2.78 TPSA 154.8	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239025475	0.674	715.9 Da LogP 2.78 TPSA 154.8	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239025476	0.674	715.9 Da LogP 2.78 TPSA 154.8	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(O…`
ZINC239025477	0.674	715.9 Da LogP 2.78 TPSA 154.8	2 viol.	✓ Clean	`CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(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.