Protein profile

VK055_4272

ascG transcriptional repressor

Genome: KpATCC43816

Gene: AIK82818.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H2D2

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Amino acids 333

Annotations 4

Features 20

PDB binders 6

Druggability 0.783

Overview

Basic information about this protein and its source genome.

Accession: VK055_4272
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82818.1
Status: annotated
Amino acids: 333
Structure source: AlphaFold + ColabFold

GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid). 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: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.

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 (%): 77.778
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 94.38

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 0.783

Structure A0A0H3H2D2

Pocket Pocket 11

P2Rank 0.856

Structure A0A0H3H2D2

Pocket Pocket 1

ColabFold model

FPocket 0.327 · Pocket 19

P2Rank 0.837 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 61 / 4744 genomes with a hit

Normalized 0.013

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).
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: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.

Sequence Features

Domain/signature hits from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
59	306	Gene3D	G3DSA:3.40.50.2300	-
2	56	SUPERFAMILY	SSF47413	lambda repressor-like DNA-binding domains
2	56	InterPro	IPR010982	Lambda repressor-like, DNA-binding domain superfamily
58	324	CDD	cd06270	PBP1_GalS-like
158	287	Gene3D	G3DSA:3.40.50.2300	-
1	55	Gene3D	G3DSA:1.10.260.40	-
1	55	InterPro	IPR010982	Lambda repressor-like, DNA-binding domain superfamily
2	327	PANTHER	PTHR30146	LACI-RELATED TRANSCRIPTIONAL REPRESSOR
1	53	ProSiteProfiles	PS50932	LacI-type HTH domain profile.
1	53	InterPro	IPR000843	LacI-type HTH domain
3	53	CDD	cd01392	HTH_LacI
3	53	InterPro	IPR000843	LacI-type HTH domain
166	326	Pfam	PF13377	Periplasmic binding protein-like domain
166	326	InterPro	IPR046335	Transcriptional regulator LacI/GalR-like, sensor domain
58	328	SUPERFAMILY	SSF53822	Periplasmic binding protein-like I
58	328	InterPro	IPR028082	Periplasmic binding protein-like I
1	68	SMART	SM00354	laci3
1	68	InterPro	IPR000843	LacI-type HTH domain
1	45	Pfam	PF00356	Bacterial regulatory proteins, lacI family
1	45	InterPro	IPR000843	LacI-type HTH domain

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_A0A0H3H2D2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_4272	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
11				0.783

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				14.63	0.729

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
19				0.327
17				0.283

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				14.75	0.733

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.

43 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
171	1SXG	P46828	201.2 Da LogP 0.99 TPSA 66.4	✓ Ro5	✓ Clean	`c1ccc(cc1)NCCS(=O)(=O)O`
6MP	2PUA	P0ACP7	134.1 Da LogP 0.66 TPSA 54.5	✓ Ro5	✓ Clean	`Cc1c2c(nc[nH]2)ncn1`
ADE	2PUB	P0ACP7	135.1 Da LogP -0.06 TPSA 80.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)c(ncn2)N`
GUN	1WET	P0ACP7	151.1 Da LogP -0.77 TPSA 100.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)C(=O)NC(=N2)N`
HPA	1BDH	P0ACP7	136.1 Da LogP -0.35 TPSA 74.4	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)N=CNC2=O`
RIP	4ZJP	A6VKT0	150.1 Da LogP -2.58 TPSA 90.2	✓ Ro5	✓ Clean	`C1[C@H]([C@H]([C@H]([C@@H](O1)O)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
ZINC2170599	1.000	201.2 Da LogP 0.99 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNc1ccccc1`
ZINC2170604	0.786	215.3 Da LogP 1.38 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNc1ccccc1`
ZINC9974955	0.625	215.0 Da LogP 0.41 TPSA 74.4	✓ Ro5	✓ Clean	`O=c1[nH]c(Br)nc2[nH]cnc12`
ZINC255980408	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@H]1OC[C@@H](O[C@H]2OC[C@@H](O[C@H]3OC[C@@H]…`
ZINC255980409	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@H]1OC[C@@H](O[C@H]2OC[C@@H](O[C@H]3OC[C@@H]…`
ZINC255980410	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@@H]1[C@H](O)[C@@H](O[C@@H]2CO[C@H](O[C@@H]3…`
ZINC255980411	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@H]1OC[C@@H](O[C@H]2OC[C@@H](O[C@H]3OC[C@@H]…`
ZINC263584059	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@@H]1[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]…`
ZINC263584060	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@H]1[C@H](O)[C@@H](O[C@@H]2CO[C@@H](O)[C@H](…`
ZINC263584061	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@@H]1[C@@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2…`
ZINC4095690	0.577	282.2 Da LogP -4.12 TPSA 149.1	1 viol.	✓ Clean	`O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@H](O)[C@H]…`
ZINC4095691	0.577	282.2 Da LogP -4.12 TPSA 149.1	1 viol.	✓ Clean	`O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O)[C@H…`
ZINC64622127	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H…`
ZINC78590548	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@H]1[C@H](O)CO[C@@H](O[C@@H]2CO[C@@H](O[C@@H…`
ZINC85546060	0.577	414.4 Da LogP -5.66 TPSA 208.0	2 viol.	✓ Clean	`O[C@H]1[C@H](O)[C@@H](O[C@@H]2CO[C@@H](O)[C@H](…`
ZINC4430249	0.571	246.0 Da LogP 0.96 TPSA 54.5	✓ Ro5	✓ Clean	`Ic1ncnc2nc[nH]c12`
ZINC8627299	0.571	262.0 Da LogP 0.25 TPSA 74.4	✓ Ro5	✓ Clean	`O=c1[nH]cnc2nc(I)[nH]c12`
ZINC1648199	0.560	212.3 Da LogP 3.21 TPSA 24.1	✓ Ro5	✓ Clean	`c1ccc(NCCNc2ccccc2)cc1`
ZINC8615502	0.552	270.3 Da LogP 1.17 TPSA 108.9	✓ Ro5	✓ Clean	`c1nc(Sc2ncnc3nc[nH]c23)c2[nH]cnc2n1`
ZINC12174637	0.545	229.3 Da LogP 0.90 TPSA 83.5	✓ Ro5	✓ Clean	`O=C(CCS(=O)(=O)O)Nc1ccccc1`
ZINC43463386	0.533	261.0 Da LogP 0.54 TPSA 80.5	✓ Ro5	✓ Clean	`Nc1nc(I)nc2[nH]cnc12`
ZINC4552271	0.533	237.5 Da LogP 2.18 TPSA 54.5	✓ Ro5	✓ Clean	`ClC(Cl)(Cl)c1ncnc2[nH]cnc12`
ZINC4707072	0.533	214.0 Da LogP 0.70 TPSA 80.5	✓ Ro5	✓ Clean	`Nc1nc(Br)nc2[nH]cnc12`
ZINC12428236	0.529	232.2 Da LogP -0.74 TPSA 146.4	✓ Ro5	✓ Clean	`Nc1c2nc[nH]c2c(N)c2[nH]c(=O)c(=O)[nH]c12`
ZINC4806366	0.529	231.3 Da LogP 0.35 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(O)C[C@@H](O)CNc1ccccc1`
ZINC1847900	0.519	226.3 Da LogP 3.60 TPSA 24.1	✓ Ro5	✓ Clean	`c1ccc(NCCCNc2ccccc2)cc1`
ZINC1574855	0.516	204.1 Da LogP 0.67 TPSA 74.4	✓ Ro5	✓ Clean	`O=c1[nH]cnc2nc(C(F)(F)F)[nH]c12`
ZINC95415357	0.515	228.3 Da LogP 1.04 TPSA 58.2	✓ Ro5	✓ Clean	`CCS(=O)(=O)NCCNc1ccccc1`
ZINC100082001	0.500	312.3 Da LogP -5.37 TPSA 180.3	1 viol.	✓ Clean	`O[C@@H]1[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O…`
ZINC148572871	0.500	263.3 Da LogP 2.55 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ccccc1CNc1ccccc1`
ZINC1511379	0.500	230.0 Da LogP -0.01 TPSA 100.4	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(Br)nc2c(=O)[nH]1`
ZINC238628781	0.500	213.2 Da LogP 0.71 TPSA 87.3	✓ Ro5	✓ Clean	`O=c1[nH]c(-c2ccccn2)nc2[nH]cnc12`
ZINC25722093	0.500	281.3 Da LogP -4.55 TPSA 151.9	1 viol.	✓ Clean	`O[C@H]1[C@H](O)CO[C@@H](N[C@@H]2OC[C@@H](O)[C@H…`
ZINC4878369	0.500	277.0 Da LogP -0.17 TPSA 100.4	✓ Ro5	✓ Clean	`Nc1nc2[nH]c(I)nc2c(=O)[nH]1`
ZINC5543260	0.500	200.2 Da LogP -0.40 TPSA 108.8	✓ Ro5	✓ Clean	`O=S(=O)(O)c1ncnc2[nH]cnc12`
ZINC6514392	0.500	260.3 Da LogP 1.65 TPSA 90.3	✓ Ro5	✓ Clean	`N=C(Nc1ccccc1)SCCS(=O)(=O)O`
ZINC757131928	0.500	227.2 Da LogP 0.25 TPSA 103.1	✓ Ro5	✓ Clean	`N#Cc1ccc(NCCS(=O)(=O)O)cn1`

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.