Protein profile

PA3475

cyclohexadienyl dehydratase

Genome: NC_002516.2

Gene: pheC PA3475 Structure source: Experimental + AlphaFold UniProt Q01269

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Amino acids 268

Annotations 5

Features 19

PDB binders 3

Druggability 0.629

Overview

Basic information about this protein and its source genome.

Accession: PA3475
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: pheC PA3475
Status: annotated
Amino acids: 268
Structure source: Experimental + AlphaFold

GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria). GO:0047769 Catalysis of the reaction: L-arogenate = L-phenylalanine + H2O + CO2. GO:0004664 Catalysis of the reaction: prephenate = phenylpyruvate + H2O + CO2. GO:0009094 The chemical reactions and pathways resulting in the formation of L-phenylalanine, the L-enantiomer of 2-amino-3-phenylpropanoic acid, i.e. (2S)-2-amino-3-phenylpropanoic acid. GO:0016836 Catalysis of the cleavage of a carbon-oxygen bond by elimination of water.

Target profile

Computed evidence for target prioritization.

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

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 0.629

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

5 GO

Gene Ontology (GO)

GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria).
GO:0047769 Catalysis of the reaction: L-arogenate = L-phenylalanine + H2O + CO2.
GO:0004664 Catalysis of the reaction: prephenate = phenylpyruvate + H2O + CO2.
GO:0009094 The chemical reactions and pathways resulting in the formation of L-phenylalanine, the L-enantiomer of 2-amino-3-phenylpropanoic acid, i.e. (2S)-2-amino-3-phenylpropanoic acid.
GO:0016836 Catalysis of the cleavage of a carbon-oxygen bond by elimination of water.

Sequence Features

Domain/signature hits from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
1	25	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
1	7	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
125	216	Gene3D	G3DSA:3.40.190.10	-
38	261	SMART	SM00062	AABind_6
38	261	InterPro	IPR001638	Solute-binding protein family 3/N-terminal domain of MltF
28	258	CDD	cd01069	PBP2_PheC
28	258	InterPro	IPR037298	Cyclohexadienyl dehydratase PheC
61	74	ProSitePatterns	PS01039	Bacterial extracellular solute-binding proteins, family 3 signature.
61	74	InterPro	IPR018313	Solute-binding protein family 3, conserved site
1	25	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
20	25	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
8	259	PANTHER	PTHR35936	MEMBRANE-BOUND LYTIC MUREIN TRANSGLYCOSYLASE F
11	259	SUPERFAMILY	SSF53850	Periplasmic binding protein-like II
39	259	Pfam	PF00497	Bacterial extracellular solute-binding proteins, family 3
39	259	InterPro	IPR001638	Solute-binding protein family 3/N-terminal domain of MltF
30	248	Gene3D	G3DSA:3.40.190.10	-
26	268	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
8	19	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	25	Phobius	SIGNAL_PEPTIDE	Signal peptide region

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

3 + 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 5HPQ	X-ray	2.05 Å	A	90.7% 26-268	PDBe RCSB PDBj File	Viewing
PDB 6BQE	X-ray	3.20 Å	A,B,C	90.7% 26-268	PDBe RCSB PDBj File	Loaded
PDB 3KBR	X-ray	1.66 Å	A	88.1% 26-261	PDBe RCSB PDBj File	Loaded
AlphaFold PA3475	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
10				0.384
2				0.202

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.

53 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
GOP	5L9O	Q7D447	310.3 Da LogP -4.27 TPSA 193.6	1 viol.	✓ Clean	`C(CC(=O)N)[C@@H](C(=O)O)NC[C@@H]([C@H]([C@@H]([…`
KH2	5KKW	Q4FLR5	221.3 Da LogP 0.55 TPSA 57.2	✓ Ro5	✓ Clean	`C[N+]1(CCCCC1)CCCS(=O)(=O)[O-]`
SNW	5LOM	Q7D447	308.3 Da LogP -3.90 TPSA 182.6	1 viol.	✓ Clean	`C1[C@H]([C@H]([C@@H]([C@](O1)(CN[C@@H](CCC(=O)N…`

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
ZINC504300467	0.778	294.3 Da LogP -4.29 TPSA 182.6	1 viol.	✓ Clean	`NC(=O)C[C@H](NC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1…`
ZINC504300478	0.778	294.3 Da LogP -4.29 TPSA 182.6	1 viol.	✓ Clean	`NC(=O)C[C@H](NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]…`
ZINC65742694	0.778	294.3 Da LogP -4.29 TPSA 182.6	1 viol.	✓ Clean	`NC(=O)C[C@H](NC[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]…`
ZINC65742696	0.778	294.3 Da LogP -4.29 TPSA 182.6	1 viol.	✓ Clean	`NC(=O)C[C@H](NC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H…`
ZINC2386269587	0.729	308.3 Da LogP -3.04 TPSA 165.5	1 viol.	✓ Clean	`NCCCC[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H…`
ZINC2507617	0.667	222.3 Da LogP 0.89 TPSA 54.4	✓ Ro5	✓ Clean	`C[N+]1(CCCS(=O)(=O)O)CCCCC1`
ZINC27644247	0.618	230.3 Da LogP 0.09 TPSA 111.2	✓ Ro5	✓ Clean	`CCCCNC(=N)NCCC[C@H](N)C(=O)O`
ZINC196899382	0.588	228.2 Da LogP -0.14 TPSA 92.4	✓ Ro5	✓ Clean	`N[C@@H](CCCNC(=O)C(F)(F)F)C(=O)O`
ZINC4155291	0.583	216.2 Da LogP -1.37 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)/N=C(\N)NCCC[C@H](N)C(=O)O`
ZINC4155299	0.583	216.2 Da LogP -1.37 TPSA 130.8	✓ Ro5	✓ Clean	`CC(=O)/N=C(\N)NCCC[C@@H](N)C(=O)O`
ZINC1646439	0.577	268.5 Da LogP 3.42 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+]1(CCC[N+]2(C)CCCCCC2)CCCCCC1`
ZINC1646440	0.577	282.5 Da LogP 3.81 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+]1(CCCC[N+]2(C)CCCCCC2)CCCCCC1`
ZINC1646443	0.577	296.5 Da LogP 4.20 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+]1(CCC[N+]2(C)CCCCCCC2)CCCCCCC1`
ZINC3953927	0.577	310.6 Da LogP 4.59 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+]1(CCCC[N+]2(C)CCCCCCC2)CCCCCCC1`
ZINC1529718	0.571	202.3 Da LogP -0.74 TPSA 102.4	✓ Ro5	✓ Clean	`CN(C)C(=N)NCCC[C@H](N)C(=O)O`
ZINC1546170	0.571	216.3 Da LogP -0.30 TPSA 111.2	✓ Ro5	✓ Clean	`CCCNC(=N)NCCC[C@H](N)C(=O)O`
ZINC2560273	0.571	202.3 Da LogP -0.69 TPSA 111.2	✓ Ro5	✓ Clean	`CCNC(=N)NCCC[C@H](N)C(=O)O`
ZINC4543782	0.571	202.3 Da LogP -0.74 TPSA 102.4	✓ Ro5	✓ Clean	`CN(C)C(=N)NCCC[C@@H](N)C(=O)O`
ZINC7997269	0.571	205.3 Da LogP 0.07 TPSA 99.2	✓ Ro5	✓ Clean	`CSC(=N)NCCC[C@@H](N)C(=O)O`
ZINC4831635	0.567	410.6 Da LogP 1.08 TPSA 68.3	✓ Ro5	✓ Clean	`C[N+]1(CCS(=O)(=O)CCS(=O)(=O)CC[N+]2(C)CCCCC2)C…`
ZINC144076260	0.559	232.2 Da LogP -0.84 TPSA 129.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CC(=O)O)C(=O)O`
ZINC218922593	0.559	204.2 Da LogP -1.32 TPSA 112.6	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CO)C(=O)O`
ZINC2516116	0.559	275.3 Da LogP -1.12 TPSA 155.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CC[C@H](N)C(=O)O)C(=O)O`
ZINC4545887	0.559	275.3 Da LogP -1.12 TPSA 155.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)CC[C@@H](N)C(=O)O)C(=O)O`
ZINC4545888	0.559	275.3 Da LogP -1.12 TPSA 155.7	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)NCCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC4545889	0.559	275.3 Da LogP -1.12 TPSA 155.7	✓ Ro5	✓ Clean	`N[C@H](CCCCNC(=O)CC[C@@H](N)C(=O)O)C(=O)O`
ZINC50027904	0.559	261.3 Da LogP -1.51 TPSA 155.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC(=O)C[C@H](N)C(=O)O)C(=O)O`
ZINC12503853	0.556	201.3 Da LogP 0.55 TPSA 99.2	✓ Ro5	✓ Clean	`CCCC(=N)NCCC[C@H](N)C(=O)O`
ZINC1640080	0.556	232.3 Da LogP 0.70 TPSA 101.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCCC[C@H](N)C(=O)O`
ZINC1646442	0.556	296.5 Da LogP 4.20 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+]1(CCCCC[N+]2(C)CCCCCC2)CCCCCC1`
ZINC217503161	0.556	230.3 Da LogP 0.88 TPSA 92.4	✓ Ro5	✓ Clean	`CCCCC(=O)NCCCC[C@H](N)C(=O)O`
ZINC2560765	0.556	232.3 Da LogP 0.70 TPSA 101.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCCC[C@@H](N)C(=O)O`
ZINC3055005	0.556	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCC[C@H](N)C(=O)O)C(=O)O`
ZINC3055007	0.556	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@@H](CCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC3055010	0.556	204.2 Da LogP -0.63 TPSA 126.6	✓ Ro5	✓ Clean	`N[C@H](CCCC[C@@H](N)C(=O)O)C(=O)O`
ZINC4426199	0.556	324.6 Da LogP 4.98 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+]1(CCCCCCC[N+]2(C)CCCCCC2)CCCCCC1`
ZINC4747928	0.556	310.6 Da LogP 4.59 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+]1(CCCCCC[N+]2(C)CCCCCC2)CCCCCC1`
ZINC4747959	0.556	324.6 Da LogP 4.98 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+]1(CCCCC[N+]2(C)CCCCCCC2)CCCCCCC1`
ZINC675038108	0.556	231.3 Da LogP -1.49 TPSA 123.3	1 viol.	✓ Clean	`CNC(NC)C(=N)NCCC[C@H](N)C(=O)O`
ZINC100017163	0.553	213.3 Da LogP 0.71 TPSA 99.2	✓ Ro5	✓ Clean	`C/C=C/CC(=N)NCCC[C@H](N)C(=O)O`
ZINC19796052	0.553	219.2 Da LogP -1.73 TPSA 156.9	✓ Ro5	✓ Clean	`N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C(=O)O`
ZINC21982226	0.553	219.2 Da LogP -1.73 TPSA 156.9	✓ Ro5	✓ Clean	`N/C(=N\[N+](=O)[O-])NCCC[C@@H](N)C(=O)O`
ZINC5113209	0.548	275.3 Da LogP -0.26 TPSA 138.7	✓ Ro5	✓ Clean	`N[C@@H](CCCCNCCCC[C@H](N)C(=O)O)C(=O)O`
ZINC146051100	0.545	282.3 Da LogP -0.27 TPSA 132.9	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](NC[C@@H](O)c1ccc(O)cc1)C(=O)O`
ZINC146051286	0.545	282.3 Da LogP -0.27 TPSA 132.9	✓ Ro5	✓ Clean	`NC(=O)CC[C@H](NC[C@H](O)c1ccc(O)cc1)C(=O)O`
ZINC13545298	0.543	202.3 Da LogP 0.09 TPSA 92.4	✓ Ro5	✓ Clean	`CCC(=O)NCCCC[C@H](N)C(=O)O`
ZINC216616240	0.543	430.5 Da LogP 0.72 TPSA 184.8	1 viol.	✓ Clean	`N[C@@H](CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](N)C(=O)…`
ZINC6360447	0.543	222.3 Da LogP 0.37 TPSA 75.3	✓ Ro5	✓ Clean	`N[C@H](CCCCNC(=S)S)C(=O)O`
ZINC230402790	0.541	214.3 Da LogP 0.26 TPSA 92.4	✓ Ro5	✓ Clean	`C/C=C/C(=O)NCCCC[C@H](N)C(=O)O`
ZINC5965908	0.541	202.3 Da LogP -1.03 TPSA 99.7	✓ Ro5	✓ Clean	`C/N=C(\NC)NCCC[C@H](N)C(=O)O`

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.