Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: VK055_4995
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK83521.1
Status: annotated
Amino acids: 240
Structure source: AlphaFold + ColabFold

GO

GO:0000160 A conserved series of molecular signals found in prokaryotes and eukaryotes; involves autophosphorylation of a histidine kinase and the transfer of the phosphate group to an aspartate that then acts as a phospho-donor to response regulator proteins. 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:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0032993 A macromolecular complex containing both protein and DNA molecules. GO:0000156 Responds to a phosphorelay sensor to initiate a change in cell state or activity. The activity of the response regulator is regulated by transfer of a phosphate from a histidine residue in the sensor, to an aspartate residue in the response regulator. Many but not all response regulators act as transcriptional regulators to elicit a response.

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 (%): 42.857
DEG E-value: 1.7500000000000001e-56
Localization: Cytoplasmic
ColabFold pLDDT: 76.77

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 0.076

Structure A0A0H3H0N5

Pocket Pocket 16

P2Rank 0.021

Structure A0A0H3H0N5

Pocket Pocket 1

ColabFold model

FPocket 0.349 · Pocket 11

P2Rank 0.089 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 126 / 4744 genomes with a hit

Normalized 0.027

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Gene Ontology (GO)

8

GO:0000160 A conserved series of molecular signals found in prokaryotes and eukaryotes; involves autophosphorylation of a histidine kinase and the transfer of the phosphate group to an aspartate that then acts as a phospho-donor to response regulator proteins.
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:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0032993 A macromolecular complex containing both protein and DNA molecules.
GO:0000156 Responds to a phosphorelay sensor to initiate a change in cell state or activity. The activity of the response regulator is regulated by transfer of a phosphate from a histidine residue in the sensor, to an aspartate residue in the response regulator. Many but not all response regulators act as transcriptional regulators to elicit a response.
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.
GO:0045893 Any process that activates or increases the frequency, rate or extent of cellular DNA-templated transcription.

Sequence Features

Domain/signature hits from InterPro and related databases.

27 records

Show feature table

Start	End	DB	Term	Name
143	232	CDD	cd00383	trans_reg_C
143	232	InterPro	IPR001867	OmpR/PhoB-type DNA-binding domain
159	231	Pfam	PF00486	Transcriptional regulatory protein, C terminal
159	231	InterPro	IPR001867	OmpR/PhoB-type DNA-binding domain
9	89	Gene3D	G3DSA:3.40.50.2300	-
12	235	PANTHER	PTHR48111	REGULATOR OF RPOS
12	235	InterPro	IPR039420	Transcriptional regulatory protein WalR-like
90	127	Gene3D	G3DSA:6.10.250.690	-
12	125	ProSiteProfiles	PS50110	Response regulatory domain profile.
12	125	InterPro	IPR001789	Signal transduction response regulator, receiver domain
134	234	ProSiteProfiles	PS51755	OmpR/PhoB-type DNA-binding domain profile.
134	234	InterPro	IPR001867	OmpR/PhoB-type DNA-binding domain
6	137	SUPERFAMILY	SSF52172	CheY-like
6	137	InterPro	IPR011006	CheY-like superfamily
141	234	SUPERFAMILY	SSF46894	C-terminal effector domain of the bipartite response regulators
141	234	InterPro	IPR016032	Signal transduction response regulator, C-terminal effector
156	232	SMART	SM00862	Trans_reg_C_3
156	232	InterPro	IPR001867	OmpR/PhoB-type DNA-binding domain
142	239	Gene3D	G3DSA:1.10.10.10	-
142	239	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
9	89	FunFam	G3DSA:3.40.50.2300:FF:000080	Two-component system response regulator BaeR
11	121	SMART	SM00448	REC_2
11	121	InterPro	IPR001789	Signal transduction response regulator, receiver domain
13	121	Pfam	PF00072	Response regulator receiver domain
13	121	InterPro	IPR001789	Signal transduction response regulator, receiver domain
131	238	FunFam	G3DSA:1.10.10.10:FF:000117	Two-component system response regulator BaeR
12	125	CDD	cd19938	REC_OmpR_BaeR-like

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_A0A0H3H0N5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_4995	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				0.349

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				1.72	0.03
2				1.27	0.013

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.

9 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
BEF	6EB7	A0A0H2UQ68	66.0 Da LogP 0.88 TPSA 0.0	✓ Ro5	✓ Clean	`[Be-](F)(F)F`
BTB	6LXM	P0AA16	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
PHS	1NXP	A0A0H2UQ68	82.0 Da LogP -0.64 TPSA 57.5	✓ Ro5	✓ Clean	`OP(=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
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC2334905	0.522	261.4 Da LogP 1.10 TPSA 63.9	✓ Ro5	✓ Clean	`CC(C)CCN(CCC(C)C)C(CO)(CO)CO`
ZINC3159953	0.522	261.4 Da LogP 1.38 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCN(CCCCC)C(CO)(CO)CO`
ZINC5297554	0.500	289.5 Da LogP 2.16 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCN(CCCCCC)C(CO)(CO)CO`
ZINC97941822	0.500	317.5 Da LogP 2.94 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCCN(CCCCCCC)C(CO)(CO)CO`
ZINC97942927	0.500	373.6 Da LogP 4.51 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCCCCN(CCCCCCCCC)C(CO)(CO)CO`

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.

VK055_4995