Protein profile

PA1596

chaperone protein HtpG

Genome: NC_002516.2

Gene: PA1596 htpG Structure source: AlphaFold UniProt Q9I3C5

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Amino acids 634

Annotations 8

Features 46

PDB binders 13

Druggability 0.78

Overview

Basic information about this protein and its source genome.

Accession: PA1596
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1596 htpG
Status: annotated
Amino acids: 634
Structure source: AlphaFold

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0016887 Catalysis of the reaction: ATP + H2O = ADP + H+ phosphate. ATP hydrolysis is used in some reactions as an energy source, for example to catalyze a reaction or drive transport against a concentration gradient. GO:0140662 Binding to a protein or a protein-containing complex to assist the protein folding process, driven by ATP hydrolysis. GO:0051082 Binding to an unfolded protein. GO:0006974 Any process that results in a change in state or activity of a cell (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a stimulus indicating damage to its DNA from environmental insults or errors during metabolism.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 67.568
Human E-value: 2.51e-10
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

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 0.78

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

8 GO

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0016887 Catalysis of the reaction: ATP + H2O = ADP + H+ phosphate. ATP hydrolysis is used in some reactions as an energy source, for example to catalyze a reaction or drive transport against a concentration gradient.
GO:0140662 Binding to a protein or a protein-containing complex to assist the protein folding process, driven by ATP hydrolysis.
GO:0051082 Binding to an unfolded protein.
GO:0006974 Any process that results in a change in state or activity of a cell (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a stimulus indicating damage to its DNA from environmental insults or errors during metabolism.
GO:0006457 The process of assisting in the covalent and noncovalent assembly of single chain polypeptides or multisubunit complexes into the correct tertiary structure.
GO:0009408 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a heat stimulus, a temperature stimulus above the optimal temperature for that organism.

Sequence Features

Domain/signature hits from InterPro and related databases.

46 records

Show feature table

Start	End	DB	Term	Name
499	630	Gene3D	G3DSA:1.20.120.790	-
499	630	InterPro	IPR037196	HSP90, C-terminal domain
4	222	FunFam	G3DSA:3.30.565.10:FF:000009	Molecular chaperone HtpG
235	402	Gene3D	G3DSA:3.30.230.80	-
17	207	CDD	cd16927	HATPase_Hsp90-like
17	207	InterPro	IPR020575	Heat shock protein Hsp90, N-terminal
5	630	Hamap	MF_00505	Chaperone protein HtpG [htpG].
5	630	InterPro	IPR001404	Heat shock protein Hsp90 family
235	402	FunFam	G3DSA:3.30.230.80:FF:000002	Molecular chaperone HtpG
8	216	SUPERFAMILY	SSF55874	ATPase domain of HSP90 chaperone/DNA topoisomerase II/histidine kinase
8	216	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
1	634	PIRSF	PIRSF002583	HSP90_HTPG
1	634	InterPro	IPR001404	Heat shock protein Hsp90 family
403	494	Gene3D	G3DSA:3.40.50.11260	-
227	629	Pfam	PF00183	Hsp90 protein
227	629	InterPro	IPR001404	Heat shock protein Hsp90 family
236	491	SUPERFAMILY	SSF54211	Ribosomal protein S5 domain 2-like
236	491	InterPro	IPR020568	Ribosomal protein S5 domain 2-type fold
4	217	Gene3D	G3DSA:3.30.565.10	-
4	217	InterPro	IPR036890	Histidine kinase/HSP90-like ATPase superfamily
30	187	SMART	SM00387	HKATPase_4
30	187	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
498	630	FunFam	G3DSA:1.20.120.790:FF:000008	Chaperone protein HtpG
28	37	ProSitePatterns	PS00298	Heat shock hsp90 proteins family signature.
28	37	InterPro	IPR019805	Heat shock protein Hsp90, conserved site
8	28	PRINTS	PR00775	90kDa heat shock protein signature
8	28	InterPro	IPR020575	Heat shock protein Hsp90, N-terminal
175	192	PRINTS	PR00775	90kDa heat shock protein signature
175	192	InterPro	IPR020575	Heat shock protein Hsp90, N-terminal
193	211	PRINTS	PR00775	90kDa heat shock protein signature
193	211	InterPro	IPR020575	Heat shock protein Hsp90, N-terminal
123	145	PRINTS	PR00775	90kDa heat shock protein signature
123	145	InterPro	IPR020575	Heat shock protein Hsp90, N-terminal
96	113	PRINTS	PR00775	90kDa heat shock protein signature
96	113	InterPro	IPR020575	Heat shock protein Hsp90, N-terminal
29	51	PRINTS	PR00775	90kDa heat shock protein signature
29	51	InterPro	IPR020575	Heat shock protein Hsp90, N-terminal
78	95	PRINTS	PR00775	90kDa heat shock protein signature
78	95	InterPro	IPR020575	Heat shock protein Hsp90, N-terminal
403	495	FunFam	G3DSA:3.40.50.11260:FF:000002	Molecular chaperone HtpG
518	630	SUPERFAMILY	SSF110942	HSP90 C-terminal domain
518	630	InterPro	IPR037196	HSP90, C-terminal domain
30	185	Pfam	PF02518	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase
30	185	InterPro	IPR003594	Histidine kinase/HSP90-like ATPase
4	630	PANTHER	PTHR11528	HEAT SHOCK PROTEIN 90 FAMILY MEMBER
4	630	InterPro	IPR001404	Heat shock protein Hsp90 family

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA1596	AlphaFold	—	—	full sequence	—	Viewing

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
15				0.78
9				0.539

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.

63 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
2GJ	7K9S	J9VVA4	465.6 Da LogP 4.13 TPSA 108.1	✓ Ro5	✓ Clean	`CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)C(C)C)c3ccc(cc3…`
ACP	4XC0	P54651	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AGS	4XCL	P54651	523.2 Da LogP -1.51 TPSA 262.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP	4XD8	P54651	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)…`
D1S	3Q5J	Q4Q4I6	630.8 Da LogP 2.30 TPSA 169.5	1 viol.	Alert	`C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](…`
D1U	3Q5K	Q4Q4I6	440.5 Da LogP 3.92 TPSA 90.0	✓ Ro5	✓ Clean	`CC1(Cc2c(c(nn2c3ccc(c(c3)NCCSC)C(=O)N)C(F)(F)F)…`
E0G	3OPD	P12861	464.5 Da LogP 3.86 TPSA 110.2	✓ Ro5	✓ Clean	`CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(…`
GDM	4XDM	P54651	560.6 Da LogP 2.41 TPSA 163.5	1 viol.	Alert	`C[C@H]1C[C@@H]([C@@H]([C@H](\C=C(\[C@@H]([C@H](…`
KX2	3Q5L	Q4Q4I6	642.8 Da LogP 2.45 TPSA 169.5	1 viol.	Alert	`C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](…`
TAM	4XKA	P54651	163.2 Da LogP -1.17 TPSA 86.7	✓ Ro5	✓ Clean	`C(CO)C(CCO)(CCO)N`
W8S	7K9W	J9VVA4	456.5 Da LogP 4.41 TPSA 99.9	✓ Ro5	✓ Clean	`Cn1c(cc(n1)c2cccc(c2)OC)Nc3cc(cc(c3C(=O)N4Cc5cc…`
W8V	7K9V	J9VVA4	440.5 Da LogP 4.71 TPSA 90.6	✓ Ro5	✓ Clean	`Cc1ccccc1c2cc(n(n2)C)Nc3cc(cc(c3C(=O)N4Cc5ccccc…`
W8Y	7K9U	J9VVA4	427.5 Da LogP 3.79 TPSA 103.5	✓ Ro5	✓ Clean	`Cn1c(cc(n1)c2ccccc2)Nc3cc(cc(c3C(=O)N4Cc5cccnc5…`

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
ZINC100015656	1.000	465.6 Da LogP 4.13 TPSA 108.1	✓ Ro5	✓ Clean	`CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2…`
ZINC102249129	1.000	464.5 Da LogP 3.86 TPSA 110.2	✓ Ro5	✓ Clean	`CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C…`
ZINC238855217	1.000	560.6 Da LogP 2.41 TPSA 163.5	1 viol.	Alert	`COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=…`
ZINC36741071	1.000	464.5 Da LogP 3.86 TPSA 110.2	✓ Ro5	✓ Clean	`CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4…`
ZINC105469665	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)CP(=O…`
ZINC13527614	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC219330894	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873852	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873853	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3873854	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873855	0.873	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC100932184	0.857	465.5 Da LogP 4.46 TPSA 104.5	✓ Ro5	✓ Clean	`CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(=O)O)c(N[C…`
ZINC252670612	0.857	465.5 Da LogP 4.46 TPSA 104.5	✓ Ro5	✓ Clean	`CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(=O)O)c(N[C…`
ZINC12360002	0.839	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	0.839	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	0.839	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	0.839	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	0.839	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	0.839	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	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.839	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	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.839	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	0.839	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC115588458	0.781	410.5 Da LogP 3.15 TPSA 110.2	✓ Ro5	✓ Clean	`Cc1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@@H](O)CC3)c2)…`
ZINC1560410115	0.776	463.5 Da LogP 4.02 TPSA 110.2	✓ Ro5	✓ Clean	`CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C…`
ZINC13518964	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.768	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	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.768	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	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.768	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	0.768	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	0.768	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC4096224	0.754	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850	0.750	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	0.750	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	0.750	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	0.750	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC105372833	0.737	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC105372837	0.737	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC17107643	0.737	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC204538551	0.737	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC31475423	0.726	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC5615258	0.700	375.3 Da LogP -0.55 TPSA 164.1	1 viol.	✓ Clean	`COP(=O)(OC)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@…`

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.