Protein profile

PA4191

iron/ascorbate oxidoreductase

Genome: NC_002516.2

Gene: PA4191 Structure source: Experimental + AlphaFold UniProt Q9HWJ0

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Amino acids 334

Annotations 6

Features 14

PDB binders 28

Druggability 0.663

Overview

Basic information about this protein and its source genome.

Accession: PA4191
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4191
Status: annotated
Amino acids: 334
Structure source: Experimental + AlphaFold

1.13.12.19 1.14.20.7

GO:0102276 Catalysis of the reaction: 2-oxoglutarate(2-) + O2 + 2 H+ = ethene + 3 carbon dioxide + H2O. GO:0016706 Catalysis of the reaction: A + 2-oxoglutarate + O2 = B + succinate + CO2. This is an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from 2-oxoglutarate and one other donor, and one atom of oxygen is incorporated into each donor. GO:0046872 Binding to a metal ion. GO:0009693 The chemical reactions and pathways resulting in the formation of ethylene (C2-H4, ethene), a simple hydrocarbon gas that can function in plants as a growth regulator.

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 0.663

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSTPSLPIIDIAALAGSDPAARRSVAVRIDRACREQGFFYVVGHGVEAQLVERLERLARQFFALDETSKLRWRMELGGRAWRGYFPLGGELTSNRPDWKEGLYLGSELDAEHPEVRAGTPLHGANLFPEVPGLRETLLEYLDATTRVGHRLMEGIALGLGLEADYFAARYTGDPLILFRLFNYPSQPVPEGLDVQWGVGEHTDYGLLTLLHQDAIGGLQVRTPQGWLEAPPIPGSFVCNLGDMLERMTGGLYRSTPHRVARNTSGRDRLSFPLFFDPNFHARVQPIEGLPEVPEQDDSARRWDQANVHAFHGEYGDYLLNKVAKVFPQLRRDLL

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 EC 4 GO

Enzyme Commission (EC)

Gene Ontology (GO)

GO:0102276 Catalysis of the reaction: 2-oxoglutarate(2-) + O2 + 2 H+ = ethene + 3 carbon dioxide + H2O.
GO:0016706 Catalysis of the reaction: A + 2-oxoglutarate + O2 = B + succinate + CO2. This is an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from 2-oxoglutarate and one other donor, and one atom of oxygen is incorporated into each donor.
GO:0046872 Binding to a metal ion.
GO:0009693 The chemical reactions and pathways resulting in the formation of ethylene (C2-H4, ethene), a simple hydrocarbon gas that can function in plants as a growth regulator.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
6	129	Pfam	PF14226	non-haem dioxygenase in morphine synthesis N-terminal
6	129	InterPro	IPR026992	Non-haem dioxygenase N-terminal domain
6	291	PANTHER	PTHR47990	2-OXOGLUTARATE (2OG) AND FE(II)-DEPENDENT OXYGENASE SUPERFAMILY PROTEIN-RELATED
4	290	SUPERFAMILY	SSF51197	Clavaminate synthase-like
181	276	Pfam	PF03171	2OG-Fe(II) oxygenase superfamily
181	276	InterPro	IPR044861	Isopenicillin N synthase-like, Fe(2+) 2OG dioxygenase domain
1	327	Gene3D	G3DSA:2.60.120.330	-
1	327	InterPro	IPR027443	Isopenicillin N synthase-like superfamily
173	277	ProSiteProfiles	PS51471	Fe(2+) 2-oxoglutarate dioxygenase domain profile.
173	277	InterPro	IPR005123	Oxoglutarate/iron-dependent dioxygenase
1	322	FunFam	G3DSA:2.60.120.330:FF:000049	Probable iron/ascorbate oxidoreductase
29	46	PRINTS	PR00682	Isopenicillin N synthase signature
236	262	PRINTS	PR00682	Isopenicillin N synthase signature
201	222	PRINTS	PR00682	Isopenicillin N synthase signature

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 6JYV	X-ray	1.65 Å	A,B	100.0% 1-334	PDBe RCSB PDBj File	Viewing
AlphaFold PA4191	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
2				0.663
1				0.586

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	50.94	0.981
2	7.64	0.403
3	4.72	0.207
4	4.05	0.162
5	2.07	0.046

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				0.826
4				0.268

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.

78 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
6PC	5GJA	Q41931	123.1 Da LogP 0.78 TPSA 50.2	✓ Ro5	✓ Clean	`c1ccnc(c1)C(=O)O`
ACC	1QIQ	P05326	382.5 Da LogP -1.80 TPSA 160.4	1 viol.	✓ Clean	`CSC[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
ACV	1BK0	P05326	363.4 Da LogP -0.79 TPSA 158.8	1 viol.	✓ Clean	`CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H…`
ACW	2IVI	P05326	375.4 Da LogP -0.65 TPSA 158.8	1 viol.	✓ Clean	`CC1(CC1)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C…`
AKG	5C3P	Q7RYZ9	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
ASV	2WO7	P05326	347.4 Da LogP -1.26 TPSA 158.8	1 viol.	✓ Clean	`C=C[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
BCV	2IVJ	P05326	361.4 Da LogP -1.04 TPSA 158.8	1 viol.	✓ Clean	`C1CC1[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H…`
FYU	5C3S	Q7RYZ9	140.1 Da LogP -1.12 TPSA 82.8	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1)C=O`
HCV	3ZKU	P05326	377.5 Da LogP -0.40 TPSA 158.8	1 viol.	✓ Clean	`CC(C)[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@…`
HMU	5C3R	Q7RYZ9	142.1 Da LogP -1.44 TPSA 86.0	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1)CO`
IP1	6Y0P	P05326	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@…`
KKA	4BB3	P05326	278.3 Da LogP -0.54 TPSA 129.7	✓ Ro5	✓ Clean	`C(C[C@@H](C(=O)O)N)CC(=O)N[C@@H](CCS)C(=O)O`
M11	2VCM	P05326	378.4 Da LogP 0.02 TPSA 156.0	✓ Ro5	✓ Clean	`CC(C)[C@H](C(=O)O)OC(=O)[C@H]([C@H](C)S)NC(=O)C…`
M2W	3ZOI	P05326	379.4 Da LogP -1.41 TPSA 168.0	1 viol.	✓ Clean	`C[C@@H]([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C…`
M8F	2Y60	P05326	395.5 Da LogP -0.69 TPSA 158.8	1 viol.	✓ Clean	`CSCC[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H]…`
M9F	2Y6F	P05326	395.5 Da LogP -0.70 TPSA 158.8	1 viol.	✓ Clean	`CC([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
OXY	6ZAP	P05326	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`O=O`
SIN	5O7Y	D4N500	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
TDR	5C3Q	Q7RYZ9	126.1 Da LogP -0.63 TPSA 65.7	✓ Ro5	✓ Clean	`CC1=CNC(=O)NC1=O`
V10	2VBD	P05326	382.5 Da LogP -0.66 TPSA 156.0	✓ Ro5	✓ Clean	`CSC[C@@H](C(=O)O)OC(=O)[C@H](CS)NC(=O)CCC[C@@H]…`
VB1	2VBP	P05326	349.4 Da LogP -1.04 TPSA 158.8	1 viol.	✓ Clean	`CC[C@@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
VGL	5GJ9	Q41931	124.1 Da LogP 0.17 TPSA 63.1	✓ Ro5	✓ Clean	`c1cnc(cn1)C(=O)O`
VVO	6ZAK	P05326	66.9 Da LogP -0.12 TPSA 17.1	✓ Ro5	✓ Clean	`O=[V+2]`
W2X	2VE1	P05326	392.4 Da LogP -0.88 TPSA 176.2	1 viol.	✓ Clean	`C[C@H](CO)[C@H](C(=O)O)OC(=O)[C@H](C(=C)S)NC(=O…`
W6X	6ZAM	P05326	112.1 Da LogP 1.14 TPSA 17.1	✓ Ro5	✓ Clean	`CC(=O)C(F)(F)F`
W6Z	6ZAM	P05326	130.1 Da LogP 0.25 TPSA 40.5	✓ Ro5	✓ Clean	`CC(C(F)(F)F)(O)O`
WT4	3ZKY	P05326	395.5 Da LogP -0.69 TPSA 158.8	1 viol.	✓ Clean	`CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@H]…`
YT3	6XJJ	B8M9K5	88.9 Da LogP -0.00 TPSA 0.0	✓ Ro5	✓ Clean	`[Y+3]`

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
ZINC12503745	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(…`
ZINC1704128	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O…`
ZINC3873037	1.000	363.4 Da LogP -0.79 TPSA 158.8	1 viol.	✓ Clean	`CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=…`
ZINC4096831	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=…`
ZINC4097194	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(…`
ZINC4995219	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O…`
ZINC4995221	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=…`
ZINC1747039	0.696	212.2 Da LogP 1.54 TPSA 59.9	✓ Ro5	Alert	`O=C(C(=O)c1ccccn1)c1ccccn1`
ZINC2504764	0.667	232.2 Da LogP -0.84 TPSA 129.7	✓ Ro5	✓ Clean	`CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC1698355	0.654	211.2 Da LogP 2.15 TPSA 47.0	✓ Ro5	Alert	`O=C(C(=O)c1ccccn1)c1ccccc1`
ZINC1572316	0.643	227.2 Da LogP 2.01 TPSA 67.3	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)c1ccccn1`
ZINC100005308	0.640	226.2 Da LogP 1.93 TPSA 59.9	✓ Ro5	✓ Clean	`O=C(CC(=O)c1ccccn1)c1ccccn1`
ZINC3870040	0.639	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O`
ZINC3870041	0.639	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CS)C(=O)O)C(=O)O`
ZINC3870042	0.639	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O`
ZINC3870043	0.639	250.3 Da LogP -1.32 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CS)C(=O)O)C(=O)O`
ZINC4096455	0.622	321.4 Da LogP -1.82 TPSA 158.8	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(=O)O)C(=O)O`
ZINC35653976	0.621	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2ccccn2)n1`
ZINC12403003	0.615	226.1 Da LogP 1.61 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@@](O)(C(F)(F)F)[C@@](C)(O)C(F)(F)F`
ZINC145462956	0.615	240.3 Da LogP 2.32 TPSA 59.9	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccn1)c1ccccn1`
ZINC1697657	0.615	226.1 Da LogP 1.61 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@@](O)(C(F)(F)F)[C@](C)(O)C(F)(F)F`
ZINC1697658	0.615	226.1 Da LogP 1.61 TPSA 40.5	✓ Ro5	✓ Clean	`C[C@](O)(C(F)(F)F)[C@@](C)(O)C(F)(F)F`
ZINC5113062	0.615	272.4 Da LogP 4.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCC(=O)O`
ZINC62714228	0.613	202.2 Da LogP -0.71 TPSA 85.9	✓ Ro5	✓ Clean	`O=c1[nH]cc(CSCCO)c(=O)[nH]1`
ZINC2516115	0.610	246.3 Da LogP -0.60 TPSA 129.7	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC1653732	0.607	316.4 Da LogP 0.88 TPSA 95.9	✓ Ro5	✓ Clean	`CC(C)COC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]…`
ZINC22418	0.607	296.3 Da LogP 1.07 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(c1ccccn1)N1CCN(C(=O)c2ccccn2)CC1`
ZINC4974728	0.607	316.4 Da LogP 0.88 TPSA 95.9	✓ Ro5	✓ Clean	`CC(C)COC(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2…`
ZINC4974729	0.607	316.4 Da LogP 0.88 TPSA 95.9	✓ Ro5	✓ Clean	`CC(C)COC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C…`
ZINC4974730	0.607	316.4 Da LogP 0.88 TPSA 95.9	✓ Ro5	✓ Clean	`CC(C)COC(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2…`
ZINC57050	0.607	217.0 Da LogP 0.43 TPSA 65.7	✓ Ro5	✓ Clean	`O=c1[nH]cc(/C=C/Br)c(=O)[nH]1`
ZINC15261541	0.605	261.3 Da LogP -1.51 TPSA 155.7	✓ Ro5	✓ Clean	`NCCC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC1530218	0.600	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@…`
ZINC1718678	0.600	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H…`
ZINC2572643	0.600	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@…`
ZINC3642681	0.600	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@…`
ZINC3871699	0.600	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]…`
ZINC3871700	0.600	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H…`
ZINC3871701	0.600	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H…`
ZINC3871702	0.600	334.4 Da LogP 0.86 TPSA 86.7	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@…`
ZINC4899465	0.600	411.6 Da LogP 0.63 TPSA 121.5	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC…`
ZINC64219373	0.600	411.6 Da LogP 0.63 TPSA 121.5	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](CCSC)…`
ZINC82505816	0.600	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccccn2)cn1`
ZINC83983988	0.600	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccccn2)ccn1`
ZINC2242694	0.595	276.2 Da LogP -1.39 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC2547582	0.595	276.2 Da LogP -1.39 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC4096970	0.595	405.4 Da LogP -2.04 TPSA 233.4	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)…`
ZINC4545890	0.595	276.2 Da LogP -1.39 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC4545891	0.595	276.2 Da LogP -1.39 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O`
ZINC1682039	0.594	229.2 Da LogP -2.15 TPSA 109.4	✓ Ro5	✓ Clean	`O=c1[nH]cc(CN(CCO)CCO)c(=O)[nH]1`

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.