Protein profile

VK055_5006

hsp70 family protein

Genome: KpATCC43816

Gene: AIK83532.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GSL2

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Amino acids 450

Annotations 2

Features 15

PDB binders 1

Druggability 0.316

Overview

Basic information about this protein and its source genome.

Accession: VK055_5006
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK83532.1
Status: annotated
Amino acids: 450
Structure source: AlphaFold + ColabFold

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0140662 Binding to a protein or a protein-containing complex to assist the protein folding process, driven by ATP hydrolysis.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 25.328
Human E-value: 9.63e-06
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 28.185
Localization: Cytoplasmic
ColabFold pLDDT: 94.13

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 0.316

Structure A0A0H3GSL2

Pocket Pocket 1

P2Rank 0.938

Structure A0A0H3GSL2

Pocket Pocket 1

ColabFold model

FPocket 0.174 · Pocket 22

P2Rank 0.906 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 112 / 4744 genomes with a hit

Normalized 0.024

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0140662 Binding to a protein or a protein-containing complex to assist the protein folding process, driven by ATP hydrolysis.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
213	226	ProSitePatterns	PS00329	Heat shock hsp70 proteins family signature 2.
213	226	InterPro	IPR018181	Heat shock protein 70, conserved site
3	446	CDD	cd10231	YegD_like
3	446	InterPro	IPR042054	YegD-like
3	422	PANTHER	PTHR19375	HEAT SHOCK PROTEIN 70KDA
3	422	InterPro	IPR013126	Heat shock protein 70 family
379	433	Gene3D	G3DSA:3.30.420.40	-
208	447	SUPERFAMILY	SSF53067	Actin-like ATPase domain
208	447	InterPro	IPR043129	ATPase, nucleotide binding domain
1	228	Gene3D	G3DSA:3.30.420.40	-
1	204	SUPERFAMILY	SSF53067	Actin-like ATPase domain
1	204	InterPro	IPR043129	ATPase, nucleotide binding domain
308	378	Gene3D	G3DSA:3.90.640.10	Actin; Chain A, domain 4
3	228	Pfam	PF00012	Hsp70 protein
3	228	InterPro	IPR013126	Heat shock protein 70 family

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_A0A0H3GSL2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_5006	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				0.316
21				0.024
4				0.001
24				0.001

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	37.03	0.938
2	9.67	0.448
3	4.43	0.154
4	3.64	0.11
5	2.45	0.054

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				0.038
1				0.035
2				0.017
23				0.007

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	30.88	0.906
2	11.69	0.537
3	3.91	0.125
4	2.24	0.045

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.

62 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
ANP	5OBU	P47547	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`

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
CHEMBL1173145	C3TRK2	—	235.3 Da LogP 2.82 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1F)c1cccs1`
CHEMBL1173146	C3TRK2	—	242.3 Da LogP 3.48 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc2[nH]ccc2c1)c1cccs1`
CHEMBL1447817	C3TRK2	—	267.4 Da LogP 3.83 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cccc2ccccc12)c1cccs1`
CHEMBL1451305	C3TRK2	—	242.3 Da LogP 2.97 TPSA 48.0	✓ Ro5	✓ Clean	`Nc1ccc2c(ccn2C(=O)c2cccs2)c1`
CHEMBL1452612	C3TRK2	—	260.2 Da LogP 2.43 TPSA 85.4	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1`
CHEMBL1566858	C3TRK2	—	273.4 Da LogP 3.89 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cccc2ccsc12)c1cccs1`
CHEMBL1570312	C3TRK2	—	296.2 Da LogP 3.44 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1Br)c1cccs1`
CHEMBL1702170	C3TRK2	—	286.2 Da LogP 3.98 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1c(Cl)cccc1Cl)c1cccs1`
CHEMBL1726711	C3TRK2	—	286.2 Da LogP 3.98 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)c(Cl)c1)c1cccs1`
CHEMBL1728587	C3TRK2	—	233.3 Da LogP 2.38 TPSA 49.3	✓ Ro5	Alert	`O=C(NCc1ccccc1O)c1cccs1`
CHEMBL1730236	C3TRK2	—	286.2 Da LogP 3.98 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cc(Cl)cc(Cl)c1)c1cccs1`

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
ZINC1052227	1.000	235.3 Da LogP 2.82 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1F)c1cccs1`
ZINC1055449	1.000	296.2 Da LogP 3.44 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1Br)c1cccs1`
ZINC183332	1.000	260.2 Da LogP 2.43 TPSA 85.4	✓ Ro5	✓ Clean	`Cc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1`
ZINC36389197	1.000	267.4 Da LogP 3.83 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cccc2ccccc12)c1cccs1`
ZINC475725	1.000	286.2 Da LogP 3.98 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)c(Cl)c1)c1cccs1`
ZINC74842379	0.825	242.3 Da LogP 3.48 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Nc1ccc2cc[nH]c2c1)c1cccs1`
ZINC12360002	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC1052394	0.789	251.7 Da LogP 3.33 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cccc(Cl)c1)c1cccs1`
ZINC72331703	0.780	269.7 Da LogP 3.47 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)c(Cl)c1)c1cccs1`
ZINC12877541	0.763	249.3 Da LogP 2.86 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCCc1ccccc1F)c1cccs1`
ZINC66723	0.763	246.2 Da LogP 2.12 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1ccc([N+](=O)[O-])o1`
ZINC4548772	0.757	251.7 Da LogP 3.33 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccc(Cl)cc1)c1cccs1`
ZINC8331329	0.756	339.4 Da LogP 4.05 TPSA 46.2	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1F)c1ccccc1C(=O)c1cccs1`
ZINC10824752	0.750	231.3 Da LogP 2.99 TPSA 29.1	✓ Ro5	✓ Clean	`Cc1ccccc1CNC(=O)c1cccs1`
ZINC3446277	0.750	251.7 Da LogP 3.33 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1Cl)c1cccs1`
ZINC58277392	0.750	320.4 Da LogP 2.37 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1F)NCCCNC(=O)c1cccs1`
ZINC17064208	0.744	354.4 Da LogP 4.07 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1F)c1ccc(NC(=O)c2cccs2)cc1`
ZINC22833738	0.744	354.4 Da LogP 4.07 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1C(=O)NCc1ccccc1F)c1cccs1`
ZINC12767440	0.744	264.2 Da LogP 2.26 TPSA 85.4	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1)c1ccc([N+](=O)[O-])o1`
ZINC13518964	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC183135	0.732	276.2 Da LogP 2.13 TPSA 94.6	✓ Ro5	✓ Clean	`COc1ccc(CNC(=O)c2ccc([N+](=O)[O-])o2)cc1`
ZINC70250817	0.730	285.3 Da LogP 3.70 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1C(F)(F)F)c1cccs1`
ZINC4096224	0.729	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC183007	0.725	247.2 Da LogP 1.51 TPSA 98.3	✓ Ro5	✓ Clean	`O=C(NCc1ccncc1)c1ccc([N+](=O)[O-])o1`

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.