Protein profile

PA4217

hypothetical protein

Genome: NC_002516.2

Gene: phzS PA4217 Structure source: Experimental + AlphaFold UniProt Q9HWG9

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Amino acids 402

Annotations 4

Features 22

PDB binders 9

Druggability 0.782

Overview

Basic information about this protein and its source genome.

Accession: PA4217
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: phzS PA4217
Status: annotated
Amino acids: 402
Structure source: Experimental + AlphaFold

1.14.13.218

GO:0102169 Catalysis of the reaction: 5-methyl-phenazine-1-carboxylate + 2 H+ + NADH + O2 = CO2 + H2O + NAD+ + pyocyanin. Also converts phenazine-1-carboxylate into 1-hydroxyphenazine. GO:0071949 Binding to the oxidized form, FAD, of flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes. GO:0004497 Catalysis of the incorporation of one atom of molecular oxygen (O2) into the substrate and the reduction of the other atom of O2 to water.

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 0.782

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

1.14.13.218

Gene Ontology (GO)

GO:0102169 Catalysis of the reaction: 5-methyl-phenazine-1-carboxylate + 2 H+ + NADH + O2 = CO2 + H2O + NAD+ + pyocyanin. Also converts phenazine-1-carboxylate into 1-hydroxyphenazine.
GO:0071949 Binding to the oxidized form, FAD, of flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
GO:0004497 Catalysis of the incorporation of one atom of molecular oxygen (O2) into the substrate and the reduction of the other atom of O2 to water.

Sequence Features

Domain/signature hits from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
1	22	Phobius	SIGNAL_PEPTIDE	Signal peptide region
372	402	MobiDBLite	mobidb-lite	consensus disorder prediction
333	353	Coils	Coil	Coil
302	317	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
6	28	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
157	172	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
317	333	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
23	402	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
18	22	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
6	178	Pfam	PF01494	FAD binding domain
6	178	InterPro	IPR002938	FAD-binding domain
299	362	Pfam	PF01494	FAD binding domain
299	362	InterPro	IPR002938	FAD-binding domain
40	296	Gene3D	G3DSA:3.30.9.30	-
3	384	PANTHER	PTHR13789	MONOOXYGENASE
7	17	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
5	366	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
5	366	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
7	359	Gene3D	G3DSA:3.50.50.60	-
7	359	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
185	293	SUPERFAMILY	SSF54373	FAD-linked reductases, C-terminal domain

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

2 + 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 3C96	X-ray	1.90 Å	A	100.0% 1-402	PDBe RCSB PDBj File	Viewing
PDB 2RGJ	X-ray	2.40 Å	A	100.0% 1-402	PDBe RCSB PDBj File	Loaded
AlphaFold PA4217	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				0.782
2				0.411
4				0.308
3				0.239

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	59.85	0.987
2	2.79	0.086
3	1.8	0.034

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				0.839

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.

59 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
3HB	4BK1	Q0SFK6	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)C(=O)O`
CTC	5TUI	A0A059WYP6	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`C[C@]1(c2c(ccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]…`
MB5	6PVF	L0E4H0	369.9 Da LogP 3.38 TPSA 48.1	✓ Ro5	✓ Clean	`CC1(c2c(c3ccc(cc3[nH]2)Cl)C[C@]45[C@H]1C[C@@]6(…`
OZ4	6PVH	L0E4H0	431.6 Da LogP 4.15 TPSA 57.4	✓ Ro5	✓ Clean	`C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(Cc5c6ccc7c(c6…`
OZ7	6PVI	L0E4H0	447.6 Da LogP 4.03 TPSA 66.6	✓ Ro5	✓ Clean	`C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(Cc5c6ccc7c(c6…`
OZA	6PVJ	L0E4H0	414.3 Da LogP 3.49 TPSA 48.1	✓ Ro5	✓ Clean	`CC1(c2c(c3ccc(cc3[nH]2)Br)C[C@]45[C@H]1C[C@@]6(…`
P3A	4BJY	Q0SFK6	873.0 Da LogP 7.90 TPSA 230.5	3 viol.	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@…`
SAL	5EVY	Q59713	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)O`
T7X	5HYM	Q0SFK6	887.1 Da LogP 9.17 TPSA 209.5	4 viol.	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@…`

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
ZINC14768423	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC169369955	1.000	369.9 Da LogP 3.38 TPSA 48.1	✓ Ro5	✓ Clean	`CC1(C)c2[nH]c3cc(Cl)ccc3c2C[C@@]23CN4CCC[C@@]4(…`
ZINC195346629	1.000	369.9 Da LogP 3.38 TPSA 48.1	✓ Ro5	✓ Clean	`CC1(C)c2[nH]c3cc(Cl)ccc3c2C[C@@]23CN4CCC[C@@]4(…`
ZINC19701767	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC19701769	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC22054932	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C…`
ZINC34800280	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC35024403	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC43769566	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC44019569	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC44830179	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC71789581	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC86860183	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC136963226	0.800	404.3 Da LogP 4.03 TPSA 48.1	✓ Ro5	✓ Clean	`CC1(C)c2[nH]c3cc(Cl)c(Cl)cc3c2C[C@@]23CN4CCC[C@…`
ZINC195345602	0.800	404.3 Da LogP 4.03 TPSA 48.1	✓ Ro5	✓ Clean	`CC1(C)c2[nH]c3cc(Cl)c(Cl)cc3c2C[C@@]23CN4CCC[C@…`
ZINC11525121	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC18202167	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC20410403	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC21984166	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC239173596	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC4059755	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC4215819	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C…`
ZINC43771554	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC4807269	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC575338663	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC84441937	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC2528944	0.760	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2cccc(O)c2)c1`
ZINC95883986	0.731	242.2 Da LogP 2.32 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2cccc(O)c2)cc1`
ZINC39410336	0.727	242.2 Da LogP 2.16 TPSA 74.6	✓ Ro5	Alert	`O=C(C(=O)c1cccc(O)c1)c1cccc(O)c1`
ZINC102191119	0.704	498.6 Da LogP 3.65 TPSA 148.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO…`
ZINC58649551	0.704	498.6 Da LogP 3.65 TPSA 148.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](O)CO)…`
ZINC100302624	0.701	478.9 Da LogP 0.28 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
ZINC100302627	0.701	478.9 Da LogP 0.28 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
ZINC198557834	0.701	478.9 Da LogP 0.28 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=…`
ZINC198557874	0.701	478.9 Da LogP 0.28 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=…`
ZINC199209020	0.701	478.9 Da LogP 0.28 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=…`
ZINC256411188	0.701	478.9 Da LogP 0.28 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=…`
ZINC71766893	0.692	435.8 Da LogP 0.90 TPSA 178.4	1 viol.	✓ Clean	`C[C@@]1(O)c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(…`
ZINC71766894	0.692	435.8 Da LogP 0.90 TPSA 178.4	1 viol.	✓ Clean	`C[C@@]1(O)c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(…`
ZINC100036924	0.691	464.9 Da LogP 0.26 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC13719765	0.691	464.9 Da LogP 0.26 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC13719774	0.691	464.9 Da LogP 0.26 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC13783337	0.691	464.9 Da LogP 0.26 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C…`
ZINC1530610	0.691	464.9 Da LogP 0.26 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC4533483	0.691	464.9 Da LogP 0.26 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC104096995	0.687	478.9 Da LogP -0.19 TPSA 178.5	✓ Ro5	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)[C@…`
ZINC104096999	0.687	478.9 Da LogP -0.19 TPSA 178.5	✓ Ro5	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)[C@…`
ZINC104097002	0.687	478.9 Da LogP -0.19 TPSA 178.5	✓ Ro5	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)[C@…`
ZINC104097007	0.687	478.9 Da LogP -0.19 TPSA 178.5	✓ Ro5	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)[C@…`
ZINC400143	0.652	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1-c1ccccc1O`

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.