Protein profile

PA3262

FkbP-type peptidyl-prolyl cis-trans isomerase

Genome: NC_002516.2

Gene: PA3262 Structure source: Experimental + AlphaFold UniProt Q9HYX8

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Amino acids 253

Annotations 3

Features 21

PDB binders 3

Druggability 0.757

Overview

Basic information about this protein and its source genome.

Accession: PA3262
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3262
Status: annotated
Amino acids: 253
Structure source: Experimental + AlphaFold

5.2.1.8

GO:0003755 Catalysis of the reaction: peptidyl-proline (omega=180) = peptidyl-proline (omega=0). GO:0006457 The process of assisting in the covalent and noncovalent assembly of single chain polypeptides or multisubunit complexes into the correct tertiary structure.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 44.86
Human E-value: 1.14e-18
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 0.757

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MKQHRLAAAIALVGLVLSGCDSQTNVELKTPAQKASYGIGLNMGKSLSQEGMDDLDSKAVAKGIEDALGKKKQQLTDEELTEAFAFLQKRAEERMAAIGDENAKAGKKFLEENGKRDGVTTTASGLQYEIVKKADGPQPKATDVVTVHYEGRLTDGTVFDSSIERGSPIDLPVSGVIPGWVEALQLMHVGEKIKLYIPSELAYGAQSPSPAIPANSVLVFDMELLGIKDPSKPDAEPEAGAAAQPEAKADAKK

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 GO

Enzyme Commission (EC)

5.2.1.8

Gene Ontology (GO)

GO:0003755 Catalysis of the reaction: peptidyl-proline (omega=180) = peptidyl-proline (omega=0).
GO:0006457 The process of assisting in the covalent and noncovalent assembly of single chain polypeptides or multisubunit complexes into the correct tertiary structure.

Sequence Features

Domain/signature hits from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
1	22	Phobius	SIGNAL_PEPTIDE	Signal peptide region
23	253	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	20	ProSiteProfiles	PS51257	Prokaryotic membrane lipoprotein lipid attachment site profile.
142	228	ProSiteProfiles	PS50059	FKBP-type peptidyl-prolyl cis-trans isomerase domain profile.
142	228	InterPro	IPR001179	FKBP-type peptidyl-prolyl cis-trans isomerase domain
23	233	PANTHER	PTHR43811	FKBP-TYPE PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FKPA
1	22	SignalP_EUK	SignalP-noTM	SignalP-noTM
1	5	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
33	130	Pfam	PF01346	Domain amino terminal to FKBP-type peptidyl-prolyl isomerase
33	130	InterPro	IPR000774	Peptidyl-prolyl cis-trans isomerase, FKBP-type, N-terminal
30	228	SUPERFAMILY	SSF54534	FKBP-like
6	17	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
120	227	Gene3D	G3DSA:3.10.50.40	-
120	227	InterPro	IPR046357	Peptidyl-prolyl cis-trans isomerase domain superfamily
137	225	Pfam	PF00254	FKBP-type peptidyl-prolyl cis-trans isomerase
137	225	InterPro	IPR001179	FKBP-type peptidyl-prolyl cis-trans isomerase domain
18	22	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
118	229	FunFam	G3DSA:3.10.50.40:FF:000006	Peptidyl-prolyl cis-trans isomerase
23	119	Gene3D	G3DSA:1.10.287.460	-
23	119	InterPro	IPR036944	Peptidyl-prolyl cis-trans isomerase, FKBP-type, N-terminal domain superfamily
229	253	MobiDBLite	mobidb-lite	consensus disorder prediction

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

1 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 7DEK	X-ray	2.90 Å	A,D,F,G	82.2% 23-230	PDBe RCSB PDBj File	Viewing
AlphaFold PA3262	AlphaFold	—	—	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				0.757
2				0.277

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				2.69	0.08

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				0.88
3				0.505

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.

54 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
FK5	1Q6I	P45523	804.0 Da LogP 4.64 TPSA 178.4	2 viol.	✓ Clean	`C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C…`
RAP	2VCD	Q5ZXE0	914.2 Da LogP 6.18 TPSA 195.4	3 viol.	✓ Clean	`C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C\C=C\[C@H](C[C@H…`
TLA	5XB0	Q88B84	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL4089167	Q9Z7P3	6.50	469.4 Da LogP 4.34 TPSA 70.8	✓ Ro5	✓ Clean	`C=C[C@H]1CN(Cc2ccco2)C(=O)[C@@H]2CCC[C@H]1N2S(=…`
CHEMBL4062637	Q70YI1	6.22	482.4 Da LogP 4.37 TPSA 70.6	✓ Ro5	✓ Clean	`CC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=…`
6UO	Q70YI1	—	432.5 Da LogP 2.17 TPSA 102.9	✓ Ro5	✓ Clean	`c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCOC(=O)c…`
CHEMBL3924013	Q70YI1	—	402.5 Da LogP 2.94 TPSA 76.6	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1`

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
ZINC95461501	0.712	338.5 Da LogP 3.61 TPSA 42.4	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@H]1CCCCN1Cc1ccccc1`
ZINC95461502	0.712	338.5 Da LogP 3.61 TPSA 42.4	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@@H]1CCCCN1Cc1ccccc1`
ZINC12359024	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1549593	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC3581021	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC5783661	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1560405156	0.588	208.1 Da LogP -1.79 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)/C(O)=C(\O)[C@H](O)[C@H](O)C(=O)O`
ZINC1560405157	0.588	208.1 Da LogP -1.79 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)/C(O)=C(/O)[C@H](O)[C@H](O)C(=O)O`
ZINC49960520	0.582	396.5 Da LogP 3.76 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C…`
ZINC49960522	0.582	396.5 Da LogP 3.76 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3…`
ZINC78876901	0.571	324.4 Da LogP 2.82 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)[C@@H]1CCCCN1C(=O)c1cccnc1`
ZINC78876906	0.571	324.4 Da LogP 2.82 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)[C@H]1CCCCN1C(=O)c1cccnc1`
ZINC15566298	0.565	402.5 Da LogP 3.43 TPSA 76.6	✓ Ro5	✓ Clean	`C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCCCc2cccnc2)…`
ZINC15566300	0.565	402.5 Da LogP 3.43 TPSA 76.6	✓ Ro5	✓ Clean	`C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCCCc2cccnc2)c…`
ZINC3827029	0.559	360.5 Da LogP 2.55 TPSA 76.6	✓ Ro5	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1`
ZINC71890097	0.547	338.4 Da LogP 2.75 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)CCc1cccnc1`
ZINC71890098	0.547	338.4 Da LogP 2.75 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)[C@H]1CCCN1C(=O)CCc1cccnc1`
ZINC97108697	0.540	297.4 Da LogP 1.52 TPSA 73.3	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@@H]1CCCCS1(=O)=O`
ZINC97108698	0.540	297.4 Da LogP 1.52 TPSA 73.3	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@H]1CCCCS1(=O)=O`
ZINC75127675	0.537	306.4 Da LogP 2.04 TPSA 68.7	✓ Ro5	✓ Clean	`COC(=O)N1CCC[C@H](C(=O)OCCCc2cccnc2)C1`
ZINC75127677	0.537	306.4 Da LogP 2.04 TPSA 68.7	✓ Ro5	✓ Clean	`COC(=O)N1CCC[C@@H](C(=O)OCCCc2cccnc2)C1`
ZINC2325870922	0.535	415.5 Da LogP 2.70 TPSA 72.9	✓ Ro5	✓ Clean	`O=C(OCCc1ccc2c(c1)CCO2)[C@@H]1CCCN1S(=O)(=O)Cc1…`
ZINC2325870923	0.535	415.5 Da LogP 2.70 TPSA 72.9	✓ Ro5	✓ Clean	`O=C(OCCc1ccc2c(c1)CCO2)[C@H]1CCCN1S(=O)(=O)Cc1c…`
ZINC25767611	0.526	268.3 Da LogP 0.47 TPSA 80.5	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1`
ZINC25767614	0.526	268.3 Da LogP 0.47 TPSA 80.5	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CCCN1S(=O)(=O)Cc1ccccc1`
ZINC12787881	0.525	302.4 Da LogP 2.75 TPSA 50.3	✓ Ro5	✓ Clean	`O=S(=O)(Cc1ccccc1)N1CCC[C@@H]1c1cccnc1`
ZINC12787885	0.525	302.4 Da LogP 2.75 TPSA 50.3	✓ Ro5	✓ Clean	`O=S(=O)(Cc1ccccc1)N1CCC[C@H]1c1cccnc1`
ZINC22144279	0.518	269.3 Da LogP 1.07 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1`
ZINC22144281	0.518	269.3 Da LogP 1.07 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1S(=O)(=O)Cc1ccccc1`
ZINC32181093	0.517	241.3 Da LogP 2.87 TPSA 39.2	✓ Ro5	✓ Clean	`O=C(OCCCc1ccccc1)c1cccnc1`
ZINC78948200	0.508	338.4 Da LogP 2.72 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCCc1cccnc1)C1CCN(C(=O)c2ccccc2)CC1`
ZINC66518303	0.507	393.3 Da LogP 3.92 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@@H]1CCN(c2cc(Cl)ccc2Cl)C1=O`
ZINC66518304	0.507	393.3 Da LogP 3.92 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@H]1CCN(c2cc(Cl)ccc2Cl)C1=O`
ZINC1529331	0.500	206.1 Da LogP -2.21 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C(=O)[C@H](C(=O)O)[C@@H](O)C(=O)O`
ZINC1529332	0.500	206.1 Da LogP -2.21 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C(=O)[C@H](C(=O)O)[C@H](O)C(=O)O`
ZINC1529333	0.500	206.1 Da LogP -2.21 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C(=O)[C@@H](C(=O)O)[C@@H](O)C(=O)O`
ZINC1529334	0.500	206.1 Da LogP -2.21 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C(=O)[C@@H](C(=O)O)[C@H](O)C(=O)O`
ZINC22591090	0.500	248.3 Da LogP 2.00 TPSA 42.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1CCCCN1Cc1cccnc1`
ZINC22591096	0.500	248.3 Da LogP 2.00 TPSA 42.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@H]1CCCCN1Cc1cccnc1`
ZINC391816	0.500	213.2 Da LogP 2.44 TPSA 39.2	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1cccnc1`
ZINC40510480	0.500	311.4 Da LogP 0.55 TPSA 79.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCCc1cccnc1`
ZINC40510481	0.500	311.4 Da LogP 0.55 TPSA 79.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCCC[C@H]1C(=O)NCCc1cccnc1`

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.