Protein profile

PA2081

kynurenine formamidase KynB

Genome: NC_002516.2

Gene: PA2081 kynB Structure source: Experimental + AlphaFold UniProt Q9I234

Export view

Amino acids 213

Annotations 6

Features 12

PDB binders 5

Druggability 0.756

Overview

Basic information about this protein and its source genome.

Accession: PA2081
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2081 kynB
Status: annotated
Amino acids: 213
Structure source: Experimental + AlphaFold

3.5.1.9

GO:0004061 Catalysis of the reaction: N-formyl-L-kynurenine + H2O = formate + L-kynurenine. GO:0004328 Catalysis of the reaction: formamide + H2O = formate + NH4. GO:0008270 Binding to a zinc ion (Zn). GO:0043420 OBSOLETE. The chemical reactions and pathways involving anthranilate (2-aminobenzoate). GO:0019441 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of L-tryptophan into other compounds, including L-kynurenine.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
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 0.756

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MTSLRYWDISPALDPNTPTWPGDTPFQQEWAARLDEQCPVNVGRITLSPHTGAHVDGPLHYRADGLPIGQVPLDIYMGPCRVIHCIGANPLVTPEHLAGQLDDLPSRVLLRTFERVPANWPEGFCAIAPATIECLAERGVRLVGIDTPSLDPQHSKTLDAHHAVGRHGMAILEGVVLDDVPAGDYELLALPLKFTHLDASPVRAVLRALPTAE

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

3.5.1.9

Gene Ontology (GO)

GO:0004061 Catalysis of the reaction: N-formyl-L-kynurenine + H2O = formate + L-kynurenine.
GO:0004328 Catalysis of the reaction: formamide + H2O = formate + NH4.
GO:0008270 Binding to a zinc ion (Zn).
GO:0043420 OBSOLETE. The chemical reactions and pathways involving anthranilate (2-aminobenzoate).
GO:0019441 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of L-tryptophan into other compounds, including L-kynurenine.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
1	213	Gene3D	G3DSA:3.50.30.50	Putative cyclase
1	213	InterPro	IPR037175	Kynurenine formamidase superfamily
8	152	Pfam	PF04199	Putative cyclase
8	152	InterPro	IPR007325	Kynurenine formamidase/cyclase-like
4	207	SUPERFAMILY	SSF102198	Putative cyclase
4	207	InterPro	IPR037175	Kynurenine formamidase superfamily
5	209	Hamap	MF_01969	Kynurenine formamidase [kynB].
5	209	InterPro	IPR017484	Kynurenine formamidase, bacteria
5	209	NCBIfam	TIGR03035	arylformamidase
5	206	PANTHER	PTHR31118	CYCLASE-LIKE PROTEIN 2
5	206	InterPro	IPR007325	Kynurenine formamidase/cyclase-like
3	209	FunFam	G3DSA:3.50.30.50:FF:000001	Kynurenine formamidase

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...

Legend High Medium Low

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 4COB	X-ray	2.37 Å	A,B	100.0% 1-213	PDBe RCSB PDBj File	Viewing
AlphaFold PA2081	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				0.756
6				0.268

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	12.75	0.66
2	2.79	0.086
3	1.64	0.027

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				0.689

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.

55 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
92K	5NNB	A0P0F0	165.1 Da LogP 0.54 TPSA 80.4	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)C(=O)O)N`
BTB	5NNA	A0P0F0	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
BZM	5NNA	A0P0F0	212.2 Da LogP 3.04 TPSA 26.3	✓ Ro5	✓ Clean	`c1ccc(cc1)COC(=O)c2ccccc2`
GXT	4CO9	Q81PP9	58.0 Da LogP -0.62 TPSA 34.1	✓ Ro5	✓ Clean	`C(=O)C=O`
VNJ	4CZ1	Q81PP9	135.2 Da LogP 1.47 TPSA 43.1	✓ Ro5	✓ Clean	`CC(=O)c1ccccc1N`

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
ZINC1021	1.000	212.2 Da LogP 3.04 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1ccccc1`
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC3320805	0.917	346.4 Da LogP 4.40 TPSA 52.6	✓ Ro5	✓ Clean	`O=C(OCc1ccc(COC(=O)c2ccccc2)cc1)c1ccccc1`
ZINC58241	0.917	346.4 Da LogP 4.40 TPSA 52.6	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1ccc(C(=O)OCc2ccccc2)cc1`
ZINC3009614	0.852	316.4 Da LogP 4.27 TPSA 43.4	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1ccc(C(=O)c2ccccc2)cc1`
ZINC388756	0.815	228.2 Da LogP 2.75 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1ccc(O)cc1`
ZINC453763	0.815	346.4 Da LogP 4.40 TPSA 52.6	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1cccc(C(=O)OCc2ccccc2)c1`
ZINC5683235	0.815	256.3 Da LogP 2.74 TPSA 63.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)OCc2ccccc2)cc1`
ZINC1075382	0.786	288.3 Da LogP 4.71 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1ccc(-c2ccccc2)cc1`
ZINC1661236	0.786	227.3 Da LogP 2.63 TPSA 52.3	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)OCc2ccccc2)cc1`
ZINC23045722	0.786	255.3 Da LogP 2.14 TPSA 69.4	✓ Ro5	✓ Clean	`NC(=O)c1ccc(C(=O)OCc2ccccc2)cc1`
ZINC150340	0.767	332.4 Da LogP 4.26 TPSA 52.6	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1ccc(OC(=O)c2ccccc2)cc1`
ZINC13802951	0.759	241.3 Da LogP 2.50 TPSA 52.3	✓ Ro5	✓ Clean	`NCc1ccc(C(=O)OCc2ccccc2)cc1`
ZINC144836942	0.759	270.3 Da LogP 2.59 TPSA 52.6	✓ Ro5	✓ Clean	`O=C(COC(=O)c1ccccc1)OCc1ccccc1`
ZINC1622006	0.759	226.3 Da LogP 3.35 TPSA 26.3	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)OCc2ccccc2)cc1`
ZINC1972381	0.759	230.2 Da LogP 3.18 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1ccc(F)cc1`
ZINC220963384	0.759	338.1 Da LogP 3.65 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(OCc1ccc(I)cc1)c1ccccc1`
ZINC3251016	0.759	213.2 Da LogP 2.44 TPSA 39.2	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1ccncc1`
ZINC397692	0.759	246.7 Da LogP 3.70 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(OCc1ccc(Cl)cc1)c1ccccc1`
ZINC5059879	0.759	291.1 Da LogP 3.81 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1ccc(Br)cc1`
ZINC564411	0.759	246.7 Da LogP 3.70 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1ccc(Cl)cc1`
ZINC64034134	0.759	338.1 Da LogP 3.65 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1ccc(I)cc1`
ZINC1726442	0.733	318.4 Da LogP 4.62 TPSA 35.5	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1ccc(OCc2ccccc2)cc1`
ZINC263583711	0.733	328.3 Da LogP 2.13 TPSA 78.9	✓ Ro5	✓ Clean	`O=C(COC(=O)COC(=O)c1ccccc1)OCc1ccccc1`
ZINC35585911	0.733	228.2 Da LogP 2.75 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1cccc(O)c1`
ZINC3160468	0.710	240.3 Da LogP 2.86 TPSA 43.4	✓ Ro5	✓ Clean	`O=Cc1ccc(C(=O)OCc2ccccc2)cc1`
ZINC34552923	0.710	227.3 Da LogP 2.63 TPSA 52.3	✓ Ro5	✓ Clean	`Nc1cccc(C(=O)OCc2ccccc2)c1`
ZINC48632368	0.710	241.3 Da LogP 2.50 TPSA 52.3	✓ Ro5	✓ Clean	`NCc1cccc(C(=O)OCc2ccccc2)c1`
ZINC2598109	0.700	361.4 Da LogP 3.98 TPSA 78.6	✓ Ro5	✓ Clean	`Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1`
ZINC1570936	0.688	254.3 Da LogP 4.17 TPSA 26.3	✓ Ro5	✓ Clean	`CC(C)c1ccc(C(=O)OCc2ccccc2)cc1`
ZINC1961813	0.688	246.7 Da LogP 3.70 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1cccc(Cl)c1`
ZINC196340528	0.688	238.3 Da LogP 3.69 TPSA 26.3	✓ Ro5	✓ Clean	`C=Cc1ccc(C(=O)OCc2ccccc2)cc1`
ZINC1972405	0.688	291.1 Da LogP 3.81 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1cccc(Br)c1`
ZINC311567	0.688	255.3 Da LogP 3.11 TPSA 29.5	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)OCc2ccccc2)cc1`
ZINC3239269	0.688	237.3 Da LogP 2.92 TPSA 50.1	✓ Ro5	✓ Clean	`N#Cc1ccc(C(=O)OCc2ccccc2)cc1`
ZINC3525305	0.688	237.3 Da LogP 2.92 TPSA 50.1	✓ Ro5	✓ Clean	`N#Cc1ccc(COC(=O)c2ccccc2)cc1`
ZINC363507	0.688	226.3 Da LogP 3.35 TPSA 26.3	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)OCc2ccccc2)c1`
ZINC391816	0.688	213.2 Da LogP 2.44 TPSA 39.2	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1cccnc1`
ZINC40975943	0.688	246.7 Da LogP 3.70 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(OCc1cccc(Cl)c1)c1ccccc1`
ZINC4841988	0.688	291.3 Da LogP 1.69 TPSA 86.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C(=O)OCc2ccccc2)cc1`
ZINC536954149	0.688	284.3 Da LogP 3.06 TPSA 63.6	✓ Ro5	✓ Clean	`O=C(O)CCc1ccc(C(=O)OCc2ccccc2)cc1`
ZINC90560887	0.688	338.1 Da LogP 3.65 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1cccc(I)c1`
ZINC1972437	0.677	316.4 Da LogP 4.27 TPSA 43.4	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1ccccc1C(=O)c1ccccc1`
ZINC98178488	0.677	242.3 Da LogP 2.21 TPSA 78.3	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)OCc2ccccc2)cc1N`
ZINC1074574	0.667	334.3 Da LogP 4.41 TPSA 43.4	✓ Ro5	✓ Clean	`O=C(OCc1ccc(C(=O)c2ccccc2)cc1)c1ccc(F)cc1`
ZINC3488999	0.667	330.4 Da LogP 4.58 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1ccc(COC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1`
ZINC4018246	0.667	257.2 Da LogP 2.95 TPSA 69.4	✓ Ro5	✓ Clean	`O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1`
ZINC478135	0.667	318.4 Da LogP 4.62 TPSA 35.5	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1cccc(OCc2ccccc2)c1`
ZINC564415	0.667	269.3 Da LogP 3.00 TPSA 55.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(C(=O)OCc2ccccc2)cc1`
ZINC564448	0.667	257.2 Da LogP 2.95 TPSA 69.4	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1ccc([N+](=O)[O-])cc1`

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.