Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA3089a
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: YP_008719763.1
Status: annotated
Amino acids: 299
Structure source: ColabFold

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 0.451

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

No GO or EC annotations are currently loaded for this protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
1	298	PIRSF	PIRSF006278	ACCD_DCysDesulf
1	298	InterPro	IPR027278	1-aminocyclopropane-1-carboxylate deaminase/D-cysteine desulfhydrase
10	283	Pfam	PF00291	Pyridoxal-phosphate dependent enzyme
10	283	InterPro	IPR001926	Tryptophan synthase beta chain-like, PALP domain
11	294	SUPERFAMILY	SSF53686	Tryptophan synthase beta subunit-like PLP-dependent enzymes
11	294	InterPro	IPR036052	Tryptophan synthase beta chain-like, PALP domain superfamily
114	299	Gene3D	G3DSA:3.40.50.1100	-
114	299	InterPro	IPR036052	Tryptophan synthase beta chain-like, PALP domain superfamily
12	291	PANTHER	PTHR43780	1-AMINOCYCLOPROPANE-1-CARBOXYLATE DEAMINASE-RELATED
12	291	InterPro	IPR027278	1-aminocyclopropane-1-carboxylate deaminase/D-cysteine desulfhydrase
31	113	Gene3D	G3DSA:3.40.50.1100	-
31	113	InterPro	IPR036052	Tryptophan synthase beta chain-like, PALP domain superfamily

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

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
ColabFold PA3089A	ColabFold	—	—	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
3				0.451

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.

28 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
1AC	1TZ2	Q00740	101.1 Da LogP -0.44 TPSA 63.3	✓ Ro5	✓ Clean	`C1CC1(C(=O)O)N`
2KT	1TZK	Q00740	102.1 Da LogP 0.05 TPSA 54.4	✓ Ro5	✓ Clean	`CCC(=O)C(=O)O`
5PA	1J0B	O57809	332.2 Da LogP 0.41 TPSA 149.2	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNC2(CC2)C(=O)O)O`
A3B	1TZJ	Q00740	101.1 Da LogP -2.47 TPSA 67.8	✓ Ro5	✓ Clean	`C=C[C@H](C(=O)[O-])[NH3+]`
BEN	4D8T	Q8ZNT7	120.2 Da LogP 0.97 TPSA 49.9	✓ Ro5	✓ Clean	`[H]/N=C(\c1ccccc1)/N`
DCS	4D9F	Q8ZNT7	333.2 Da LogP -0.78 TPSA 150.2	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2CONC2=O)O`
LCS	4D9E	Q8ZNT7	331.2 Da LogP -0.29 TPSA 150.6	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/2\CONC2=O)O`
MLP	1RQX	Q00740	136.1 Da LogP -1.02 TPSA 86.4	✓ Ro5	✓ Clean	`C1CC1(N)[P@](=O)(O)[O-]`
PMP	4D9B	Q8ZNT7	248.2 Da LogP 0.16 TPSA 125.9	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN)O`
PYR	4D8W	Q8ZNT7	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)C(=O)O`

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
ZINC4964174	1.000	202.2 Da LogP -0.88 TPSA 126.6	✓ Ro5	✓ Clean	`NC1(C(=O)O)CCC(N)(C(=O)O)CC1`
ZINC19433130	0.722	227.3 Da LogP 3.07 TPSA 63.3	✓ Ro5	✓ Clean	`NC1(C(=O)O)CCCCCCCCCCC1`
ZINC2511705	0.636	201.2 Da LogP 0.09 TPSA 81.8	✓ Ro5	✓ Clean	`NC1(C(=O)O)CCC2(CC1)OCCO2`
ZINC68576964	0.636	226.2 Da LogP 0.60 TPSA 89.3	✓ Ro5	✓ Clean	`NC1(C(=O)O)CCC(N)(C(F)(F)F)CC1`
ZINC1532708	0.620	248.2 Da LogP 0.16 TPSA 125.9	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(CN)c1O`
ZINC68576962	0.609	227.2 Da LogP 0.64 TPSA 83.6	✓ Ro5	✓ Clean	`NC1(C(=O)O)CCC(O)(C(F)(F)F)CC1`
ZINC1532705	0.600	249.2 Da LogP 0.20 TPSA 120.1	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(CO)c1O`
ZINC1656021	0.540	233.2 Da LogP 1.01 TPSA 99.9	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(C)c1O`
ZINC100053590	0.524	217.2 Da LogP -1.04 TPSA 137.9	✓ Ro5	✓ Clean	`N[C@]1(C(=O)O)C[C@H](C(=O)O)[C@H](C(=O)O)C1`
ZINC100763462	0.524	217.2 Da LogP -1.04 TPSA 137.9	✓ Ro5	✓ Clean	`N[C@@]1(C(=O)O)C[C@H](C(=O)O)[C@H](C(=O)O)C1`
ZINC82862625	0.520	211.2 Da LogP 1.52 TPSA 63.3	✓ Ro5	✓ Clean	`NC1(C(=O)O)CCC(C(F)(F)F)CC1`
ZINC953109649	0.520	211.2 Da LogP 1.52 TPSA 63.3	✓ Ro5	✓ Clean	`N[C@]1(C(=O)O)CC[C@H](C(F)(F)F)CC1`
ZINC1532514	0.509	247.1 Da LogP 0.52 TPSA 117.0	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(C=O)c1O`
ZINC100368719	0.500	210.3 Da LogP 2.43 TPSA 52.0	✓ Ro5	✓ Clean	`N/C(=C(\N)c1ccccc1)c1ccccc1`
ZINC24716871	0.500	210.3 Da LogP 2.43 TPSA 52.0	✓ Ro5	✓ Clean	`N/C(=C(/N)c1ccccc1)c1ccccc1`
ZINC5771971	0.500	238.3 Da LogP 1.71 TPSA 76.8	✓ Ro5	✓ Clean	`N/C(=N\N=C(/N)c1ccccc1)c1ccccc1`
ZINC584905825	0.500	201.3 Da LogP 1.66 TPSA 63.3	✓ Ro5	✓ Clean	`C[Si]1(C)CCC[C@](N)(C(=O)O)CC1`
ZINC584905826	0.500	201.3 Da LogP 1.66 TPSA 63.3	✓ Ro5	✓ Clean	`C[Si]1(C)CCC[C@@](N)(C(=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.

PA3089a