Protein profile

PA0292

agmatine deiminase

Genome: NC_002516.2

Gene: PA0292 aguA Structure source: AlphaFold UniProt Q9I6J9

Export view

Amino acids 368

Annotations 5

Features 10

PDB binders 5

Druggability 0.561

Overview

Basic information about this protein and its source genome.

Accession: PA0292
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0292 aguA
Status: annotated
Amino acids: 368
Structure source: AlphaFold

3.5.3.12

GO:0047632 Catalysis of the reaction: agmatine + H2O = N-carbamoylputrescine + NH4+. GO:0004668 Catalysis of the reaction: H2O + L-arginyl-[protein] = L-citrullyl-[protein] + NH4+, resulting in citrullination of the target protein. This reaction is calcium-dependent. GO:0033388 The chemical reactions and pathways resulting in the formation of putrescine, 1,4-diaminobutane, from other compounds, including arginine. GO:0009446 The chemical reactions and pathways resulting in the formation of putrescine, 1,4-diaminobutane; putrescine can be synthesized from arginine or ornithine and is the metabolic precursor of spermidine and spermine.

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 0.561

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

3.5.3.12

Gene Ontology (GO)

GO:0047632 Catalysis of the reaction: agmatine + H2O = N-carbamoylputrescine + NH4+.
GO:0004668 Catalysis of the reaction: H2O + L-arginyl-[protein] = L-citrullyl-[protein] + NH4+, resulting in citrullination of the target protein. This reaction is calcium-dependent.
GO:0033388 The chemical reactions and pathways resulting in the formation of putrescine, 1,4-diaminobutane, from other compounds, including arginine.
GO:0009446 The chemical reactions and pathways resulting in the formation of putrescine, 1,4-diaminobutane; putrescine can be synthesized from arginine or ornithine and is the metabolic precursor of spermidine and spermine.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
14	363	Pfam	PF04371	Porphyromonas-type peptidyl-arginine deiminase
14	363	InterPro	IPR007466	Peptidyl-arginine deiminase, Porphyromonas-type
2	367	Gene3D	G3DSA:3.75.10.10	-
3	365	PANTHER	PTHR31377	AGMATINE DEIMINASE-RELATED
3	365	InterPro	IPR007466	Peptidyl-arginine deiminase, Porphyromonas-type
5	364	SUPERFAMILY	SSF55909	Pentein
6	364	Hamap	MF_01841	Agmatine deiminase [aguA].
6	364	InterPro	IPR017754	Agmatine deiminase
6	364	NCBIfam	TIGR03380	agmatine deiminase
2	367	FunFam	G3DSA:3.75.10.10:FF:000012	Agmatine deiminase

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

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 PA0292	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
1				0.561

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.

57 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
211	3H7C	Q8GWW7	149.2 Da LogP -1.73 TPSA 63.9	✓ Ro5	✓ Clean	`C(CO)N(CCO)CCO`
AG2	6B2W	Q0P9V0	130.2 Da LogP -0.79 TPSA 87.9	✓ Ro5	✓ Clean	`C(CCNC(=N)N)CN`
AZI	4YTB	Q9RQJ2	42.0 Da LogP 0.87 TPSA 58.7	✓ Ro5	Alert	`[N-]=[N+]=[N-]`
BFB	6I0X	Q9RQJ2	276.3 Da LogP 0.64 TPSA 108.1	✓ Ro5	✓ Clean	`[H]/N=C(/C)\NCCC[C@@H](C(=O)N)NC(=O)c1ccccc1`
KQY	6NIC	G7JT50	130.2 Da LogP -0.01 TPSA 69.1	✓ Ro5	✓ Clean	`C(CCC(=O)N)CCN`

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
CHEMBL3323136	Q8DW17	6.58	163.7 Da LogP 0.53 TPSA 61.9	✓ Ro5	✓ Clean	`N=C(CCl)NCCCCN`
CHEMBL3323135	Q8DW17	—	866.2 Da LogP 6.87 TPSA 234.3	3 viol.	✓ Clean	`N=C(CCl)NCCCCNCCCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-…`

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
ZINC19364839	0.909	236.3 Da LogP -2.44 TPSA 87.4	✓ Ro5	✓ Clean	`OCCN(CCO)CCN(CCO)CCO`
ZINC1615341	0.769	250.3 Da LogP -2.05 TPSA 87.4	✓ Ro5	✓ Clean	`OCCN(CCO)CCCN(CCO)CCO`
ZINC4536196	0.769	264.4 Da LogP -1.66 TPSA 87.4	✓ Ro5	✓ Clean	`OCCN(CCO)CCCCN(CCO)CCO`
ZINC1587906	0.750	200.3 Da LogP 1.08 TPSA 86.2	✓ Ro5	✓ Clean	`NC(=O)CCCCCCCCC(N)=O`
ZINC13545924	0.737	214.3 Da LogP -0.10 TPSA 123.8	1 viol.	✓ Clean	`N=C(N)NCCCCCCCNC(=N)N`
ZINC1561855	0.737	200.3 Da LogP -0.49 TPSA 123.8	1 viol.	✓ Clean	`N=C(N)NCCCCCCNC(=N)N`
ZINC2013578	0.737	228.3 Da LogP 0.29 TPSA 123.8	1 viol.	✓ Clean	`N=C(N)NCCCCCCCCNC(=N)N`
ZINC3995661	0.737	256.4 Da LogP 1.07 TPSA 123.8	1 viol.	✓ Clean	`N=C(N)NCCCCCCCCCCNC(=N)N`
ZINC4429887	0.714	292.4 Da LogP -0.88 TPSA 87.4	✓ Ro5	✓ Clean	`OCCN(CCO)CCCCCCN(CCO)CCO`
ZINC35878899	0.673	294.3 Da LogP 0.59 TPSA 108.1	✓ Ro5	✓ Clean	`N=C(CF)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O`
ZINC117692177	0.667	311.8 Da LogP 0.41 TPSA 101.3	✓ Ro5	✓ Clean	`NC(=O)[C@@H](CCCNC(=O)CCl)NC(=O)c1ccccc1`
ZINC1690091	0.667	205.3 Da LogP -0.17 TPSA 63.9	✓ Ro5	✓ Clean	`OCCCCN(CCO)CCCCO`
ZINC19367127	0.667	278.4 Da LogP -1.27 TPSA 87.4	✓ Ro5	✓ Clean	`OCCCN(CCO)CCN(CCCO)CCCO`
ZINC2390999	0.655	275.3 Da LogP -1.99 TPSA 172.8	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC13357569	0.650	243.4 Da LogP 3.71 TPSA 63.3	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCC(=O)O`
ZINC1763117	0.650	201.3 Da LogP 2.54 TPSA 63.3	✓ Ro5	✓ Clean	`NCCCCCCCCCCC(=O)O`
ZINC1845814	0.650	215.3 Da LogP 2.93 TPSA 63.3	✓ Ro5	✓ Clean	`NCCCCCCCCCCCC(=O)O`
ZINC22048354	0.650	229.4 Da LogP 3.32 TPSA 63.3	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCC(=O)O`
ZINC34552398	0.650	257.4 Da LogP 4.10 TPSA 63.3	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCCC(=O)O`
ZINC34628306	0.650	271.4 Da LogP 4.49 TPSA 63.3	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCCCCC(=O)O`
ZINC1674993	0.640	296.4 Da LogP 0.06 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCSCCSCC[C@H](N)C(=O)O)C(=O)O`
ZINC1674994	0.640	296.4 Da LogP 0.06 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCSCCSCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1674996	0.640	296.4 Da LogP 0.06 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCSCCSCC[C@@H](N)C(=O)O)C(=O)O`
ZINC13742471	0.636	299.5 Da LogP 0.66 TPSA 135.8	1 viol.	✓ Clean	`N=C(N)NCCCCCCNCCCCCCNC(=N)N`
ZINC4098976	0.636	355.6 Da LogP 2.22 TPSA 135.8	1 viol.	✓ Clean	`N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)N`
ZINC5015111	0.636	229.3 Da LogP -1.29 TPSA 135.8	1 viol.	✓ Clean	`N=C(N)NCCCCNCCCNC(=N)N`
ZINC5187751	0.636	284.5 Da LogP 1.16 TPSA 123.8	1 viol.	✓ Clean	`N=C(NCCCCCCN)C(=N)NCCCCCCN`
ZINC25781561	0.623	421.4 Da LogP 3.13 TPSA 137.8	✓ Ro5	✓ Clean	`NNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C…`
ZINC1594008	0.620	292.3 Da LogP 0.22 TPSA 117.3	✓ Ro5	✓ Clean	`COC(=O)[C@@H](CCCNC(=N)N)NC(=O)c1ccccc1`
ZINC2579064	0.620	292.3 Da LogP 0.22 TPSA 117.3	✓ Ro5	✓ Clean	`COC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1`
ZINC27644247	0.618	230.3 Da LogP 0.09 TPSA 111.2	✓ Ro5	✓ Clean	`CCCCNC(=N)NCCC[C@H](N)C(=O)O`
ZINC1529407	0.615	222.3 Da LogP -1.07 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O`
ZINC1532680	0.615	222.3 Da LogP -1.07 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O`
ZINC1708207	0.615	222.3 Da LogP -1.07 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCSC[C@H](N)C(=O)O)C(=O)O`
ZINC1708208	0.615	222.3 Da LogP -1.07 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CSCC[C@@H](N)C(=O)O)C(=O)O`
ZINC1605257	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](CCSC)C(=O)O`
ZINC1605258	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](NC(=O)[C@H](N)CCSC)C(=O)O`
ZINC1605259	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@H](CCSC)C(=O)O`
ZINC1605260	0.613	280.4 Da LogP 0.39 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)N[C@H](CCSC)C(=O)O`
ZINC2384801	0.613	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@@H](C)C(=O)O`
ZINC4556875	0.613	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)N[C@@H](C)C(=O)O`
ZINC4556876	0.613	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@@H](N)C(=O)N[C@H](C)C(=O)O`
ZINC4556877	0.613	220.3 Da LogP -0.34 TPSA 92.4	✓ Ro5	✓ Clean	`CSCC[C@H](N)C(=O)N[C@H](C)C(=O)O`
ZINC1643529	0.604	349.4 Da LogP 1.97 TPSA 110.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCCCC[C@@H](NC(=O)c1ccccc1)C(N)=O`
ZINC5714190	0.604	349.4 Da LogP 1.97 TPSA 110.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1ccccc1)C(N)=O`
ZINC1709621	0.600	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC1709622	0.600	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@H](CC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC1709624	0.600	248.2 Da LogP -2.17 TPSA 167.0	✓ Ro5	✓ Clean	`N[C@H](CC(=O)N[C@H](CC(=O)O)C(=O)O)C(=O)O`
ZINC2575532	0.600	293.3 Da LogP 0.41 TPSA 110.5	✓ Ro5	✓ Clean	`COC(=O)[C@H](CCCNC(N)=O)NC(=O)c1ccccc1`
ZINC38654092	0.600	293.3 Da LogP 0.41 TPSA 110.5	✓ Ro5	✓ Clean	`COC(=O)[C@@H](CCCNC(N)=O)NC(=O)c1ccccc1`

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.