Protein profile

KP13_31616

MarR family transcriptional regulator

Genome: KpKP13

Gene: AHE46531.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GR49

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Amino acids 154

Annotations 3

Features 17

PDB binders 2

Druggability 0.781

Overview

Basic information about this protein and its source genome.

Accession: KP13_31616
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46531.1
Status: annotated
Amino acids: 154
Structure source: AlphaFold + ColabFold

GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription. 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: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: 92.16

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 0.781

Structure A0A0H3GR49

Pocket Pocket 6

P2Rank 0.055

Structure A0A0H3GR49

Pocket Pocket 1

ColabFold model

FPocket 0.731 · Pocket 9

P2Rank 0.115 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 51 / 4744 genomes with a hit

Normalized 0.011

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: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: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.

17 records

Show feature table

Start	End	DB	Term	Name
29	130	SMART	SM00347	marrlong4
29	130	InterPro	IPR000835	MarR-type HTH domain
9	142	ProSiteProfiles	PS50995	MarR-type HTH domain profile.
9	142	InterPro	IPR000835	MarR-type HTH domain
71	86	PRINTS	PR00598	Bacterial regulatory protein MarR family signature
71	86	InterPro	IPR000835	MarR-type HTH domain
54	70	PRINTS	PR00598	Bacterial regulatory protein MarR family signature
54	70	InterPro	IPR000835	MarR-type HTH domain
90	106	PRINTS	PR00598	Bacterial regulatory protein MarR family signature
90	106	InterPro	IPR000835	MarR-type HTH domain
36	94	Pfam	PF01047	MarR family
36	94	InterPro	IPR000835	MarR-type HTH domain
9	151	Gene3D	G3DSA:1.10.10.10	-
9	151	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
9	148	SUPERFAMILY	SSF46785	Winged helix DNA-binding domain
9	148	InterPro	IPR036390	Winged helix DNA-binding domain superfamily
14	150	PANTHER	PTHR42756	TRANSCRIPTIONAL REGULATOR, MARR

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_A0A0H3GR49	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_31616	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				0.781

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				2.06	0.046

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
9				0.731

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				3.77	0.145

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.

52 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
SAL	3BPX	O26413	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)O`
WCA	5CYV	Q0S6D0	913.7 Da LogP 0.08 TPSA 383.9	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([…`

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
ZINC400143	0.652	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1-c1ccccc1O`
ZINC38392758	0.650	242.2 Da LogP 2.16 TPSA 74.6	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1O)c1ccccc1O`
ZINC404363	0.650	214.2 Da LogP 2.33 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccccc1O)c1ccccc1O`
ZINC105146	0.619	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1-c1ccccc1C(=O)O`
ZINC2062	0.593	258.2 Da LogP 2.31 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1C(=O)O)c1ccccc1O`
ZINC82369423	0.583	217.0 Da LogP 1.85 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(O)c1Br`
ZINC95713705	0.583	264.0 Da LogP 1.70 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(O)c1I`
ZINC149361708	0.577	230.2 Da LogP 2.46 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2ccccc2O)c1O`
ZINC1577073	0.577	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccccc2)ccc1O`
ZINC39194529	0.577	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccccc2)cc1O`
ZINC148036793	0.571	378.3 Da LogP 3.53 TPSA 110.1	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1C(=O)Oc1ccccc1C(=O)O)c1ccccc1O`
ZINC1600331	0.571	330.2 Da LogP 2.15 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)c1cccc(C(=O)O)c1-c1c(C(=O)O)cccc1C(=O)O`
ZINC1670022	0.571	258.2 Da LogP 2.03 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)c1cc(O)ccc1O`
ZINC164706	0.565	201.0 Da LogP 2.15 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Br`
ZINC2453187	0.565	257.2 Da LogP 1.67 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(NC(=O)c1ccccc1O)c1ccccc1O`
ZINC90931	0.565	248.0 Da LogP 1.99 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1I`
ZINC553173	0.560	326.4 Da LogP 1.70 TPSA 81.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1O)N1CCN(C(=O)c2ccccc2O)CC1`
ZINC1616707	0.552	270.3 Da LogP 2.91 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1C(=O)O)c1ccccc1O`
ZINC388710	0.545	210.1 Da LogP 0.78 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)c1cccc(C(=O)O)c1C(=O)O`
ZINC389564	0.545	216.2 Da LogP 2.24 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)O)c2ccccc12`
ZINC4289585	0.545	226.1 Da LogP 0.49 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1O`
ZINC45070868	0.545	216.2 Da LogP 2.24 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc2c(C(=O)O)cccc12`
ZINC146669761	0.542	274.2 Da LogP 2.16 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)c(O)c2)cc1O`
ZINC154566	0.542	257.2 Da LogP 2.83 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1ccccc1C(=O)O`
ZINC157193	0.542	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)c1ccccc1`
ZINC1604722	0.542	326.3 Da LogP 2.93 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)CCC(=O)c1ccccc1C(=O)O`
ZINC256346309	0.542	270.2 Da LogP 3.50 TPSA 99.3	✓ Ro5	Alert	`O=C(O)c1ccccc1N=Nc1ccccc1C(=O)O`
ZINC34572642	0.542	274.2 Da LogP 2.16 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccc(O)c(C(=O)O)c2)ccc1O`
ZINC3845505	0.542	268.3 Da LogP 3.25 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1/C=C/c1ccccc1C(=O)O`
ZINC410108	0.542	258.2 Da LogP 2.88 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Oc1ccccc1C(=O)O`
ZINC5369059	0.542	274.3 Da LogP 3.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Sc1ccccc1C(=O)O`
ZINC5771961	0.542	256.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Cc1ccccc1C(=O)O`
ZINC62723773	0.542	270.2 Da LogP 3.50 TPSA 99.3	✓ Ro5	Alert	`O=C(O)c1ccccc1/N=N/c1ccccc1C(=O)O`
ZINC17991503	0.538	240.3 Da LogP 2.85 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(CC(=O)c1ccccc1O)c1ccccc1`
ZINC1845893	0.538	201.2 Da LogP 0.03 TPSA 97.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccccc1C(=O)O`
ZINC2057	0.538	213.2 Da LogP 2.64 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)c1ccccc1O`
ZINC2559138	0.538	212.2 Da LogP 2.82 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)c1ccccc1O`
ZINC38545	0.538	214.2 Da LogP 2.61 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(Oc1ccccc1)c1ccccc1O`
ZINC3157157	0.533	276.7 Da LogP 2.97 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)c1cc(Cl)ccc1O`
ZINC393330	0.533	256.3 Da LogP 2.63 TPSA 74.6	✓ Ro5	✓ Clean	`Cc1ccc(O)c(C(=O)c2ccccc2C(=O)O)c1`
ZINC391925	0.526	254.1 Da LogP 0.48 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O`
ZINC1559267	0.522	292.0 Da LogP 1.69 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc(C(=O)O)c1I`
ZINC3158512	0.522	245.0 Da LogP 1.85 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc(C(=O)O)c1Br`
ZINC391804	0.522	216.2 Da LogP 2.24 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cc2ccccc2cc1C(=O)O`
ZINC6750304	0.522	200.6 Da LogP 1.74 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc(C(=O)O)c1Cl`
ZINC173169	0.520	306.3 Da LogP 1.92 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1S(=O)(=O)c1ccccc1C(=O)O`
ZINC2048532660	0.520	350.3 Da LogP 3.83 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)c(O)c3)cc2)cc1O`
ZINC2048532872	0.520	350.3 Da LogP 3.83 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccc(-c3ccc(O)c(C(=O)O)c3)cc2)ccc1O`
ZINC253497329	0.520	266.0 Da LogP 1.34 TPSA 54.4	✓ Ro5	✓ Clean	`O=[IH2]c1ccccc1C(=O)O`
ZINC4247392	0.520	348.4 Da LogP 4.57 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1ccccc1Nc1ccccc1C(=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.