Protein profile

PA1415

hypothetical protein

Genome: NC_002516.2

Gene: PA1415 halS Structure source: AlphaFold UniProt Q9I3S9

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Amino acids 242

Annotations 1

Features 10

PDB binders 2

Druggability 0.596

Overview

Basic information about this protein and its source genome.

Accession: PA1415
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1415 halS
Status: annotated
Amino acids: 242
Structure source: AlphaFold

GO:0017001 The chemical reactions and pathways resulting in the breakdown of antibiotic, a substance produced by or derived from certain fungi, bacteria, and other organisms, that can destroy or inhibit the growth of other microorganisms.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 39.662
Human E-value: 6.639999999999999e-45
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 0.596

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MRIVSRDRWFETRHFYNGISLIHEPYVRPFYRCNMWHVQGRERDVLVDSGSGLVSLCEQLPWLTERPLLAVASHTHFDHIAGHHEFAERLAHPAEAEILAAPDGDNTLARAYVGDEMFEAHPECPLCYAEYRVRAAPATRLIDEGDVLDLGDRVLQVLHTPGHSPGGISLWEAATQTLFSGDIVYDGPLVEDAYHSNLDDYASSLARLRELPVRTVHGGHFASFSGERLREMIVAWFRNHDR

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0017001 The chemical reactions and pathways resulting in the breakdown of antibiotic, a substance produced by or derived from certain fungi, bacteria, and other organisms, that can destroy or inhibit the growth of other microorganisms.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
7	235	Gene3D	G3DSA:3.60.15.10	-
7	235	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
25	220	CDD	cd07712	MBLAC2-like_MBL-fold
32	220	SMART	SM00849	Lactamase_B_5a
32	220	InterPro	IPR001279	Metallo-beta-lactamase
15	233	SUPERFAMILY	SSF56281	Metallo-hydrolase/oxidoreductase
15	233	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
8	234	PANTHER	PTHR42951	METALLO-BETA-LACTAMASE DOMAIN-CONTAINING
29	220	Pfam	PF00753	Metallo-beta-lactamase superfamily
29	220	InterPro	IPR001279	Metallo-beta-lactamase

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
AlphaFold PA1415	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				0.596

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.

52 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
4NZ	5WCM	Q89GW5	202.2 Da LogP 0.24 TPSA 103.3	✓ Ro5	✓ Clean	`c1cc(ccc1[N+](=O)[O-])S(=O)(=O)N`
BO3	5NJW	Q89GW5	61.8 Da LogP -2.05 TPSA 60.7	✓ Ro5	✓ Clean	`B(O)(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
ZINC1031283	1.000	202.2 Da LogP 0.24 TPSA 103.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc([N+](=O)[O-])cc1`
ZINC59417660	0.875	278.3 Da LogP 1.91 TPSA 103.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1`
ZINC272701	0.778	294.3 Da LogP 2.03 TPSA 112.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1`
ZINC2848314	0.778	292.3 Da LogP 1.83 TPSA 103.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1`
ZINC1595221	0.700	357.4 Da LogP 1.04 TPSA 149.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc…`
ZINC16115614	0.700	357.4 Da LogP 1.04 TPSA 149.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc…`
ZINC71769604	0.677	336.3 Da LogP 1.89 TPSA 144.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c…`
ZINC1571129	0.667	308.3 Da LogP 2.34 TPSA 120.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])c…`
ZINC4013978	0.654	247.2 Da LogP 0.15 TPSA 146.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1`
ZINC131032	0.636	305.3 Da LogP 1.99 TPSA 115.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1`
ZINC2950942	0.636	371.4 Da LogP 0.72 TPSA 149.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])c…`
ZINC4262218	0.621	202.2 Da LogP 0.24 TPSA 103.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc([N+](=O)[O-])c1`
ZINC12970896	0.619	236.3 Da LogP -1.02 TPSA 120.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1`
ZINC38705	0.618	321.3 Da LogP 1.49 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1`
ZINC2584252	0.615	203.2 Da LogP 0.84 TPSA 97.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)O)cc1`
ZINC81124	0.615	201.2 Da LogP 1.00 TPSA 77.3	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc([N+](=O)[O-])cc1`
ZINC1687183	0.607	217.2 Da LogP -0.25 TPSA 115.3	✓ Ro5	✓ Clean	`NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1`
ZINC56591	0.607	278.3 Da LogP 2.01 TPSA 103.3	✓ Ro5	✓ Clean	`Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1`
ZINC2501547	0.600	385.4 Da LogP 0.76 TPSA 149.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])…`
ZINC5637596	0.600	321.4 Da LogP 1.90 TPSA 115.3	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CCNc2ccc([N+](=O)[O-])cc2)cc1`
ZINC1758128	0.593	386.4 Da LogP 1.71 TPSA 154.6	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)CS(=O)(=O)c2ccc([N+]…`
ZINC13440981	0.586	218.2 Da LogP 0.18 TPSA 112.5	✓ Ro5	✓ Clean	`NS(=O)(=O)Oc1ccc([N+](=O)[O-])cc1`
ZINC3851727	0.586	216.2 Da LogP 0.38 TPSA 103.3	✓ Ro5	✓ Clean	`NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1`
ZINC1225906	0.583	319.3 Da LogP 1.86 TPSA 115.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(C/N=C/c2ccc([N+](=O)[O-])cc2)cc1`
ZINC100651964	0.571	200.2 Da LogP 1.63 TPSA 84.1	✓ Ro5	✓ Clean	`C[S@](=N)(=O)c1ccc([N+](=O)[O-])cc1`
ZINC133179	0.571	263.3 Da LogP 2.43 TPSA 77.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)cc1`
ZINC3342694	0.571	215.2 Da LogP 1.39 TPSA 77.3	✓ Ro5	✓ Clean	`CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1`
ZINC39233507	0.571	200.2 Da LogP 1.63 TPSA 84.1	✓ Ro5	✓ Clean	`C[S@@](=N)(=O)c1ccc([N+](=O)[O-])cc1`
ZINC101667848	0.568	331.4 Da LogP 2.66 TPSA 115.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(/N=C/C=C/c2ccc([N+](=O)[O-])cc2…`
ZINC6863270	0.568	335.3 Da LogP 1.17 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CNC(=O)c2ccc([N+](=O)[O-])cc2)c…`
ZINC34539234	0.567	217.2 Da LogP -0.18 TPSA 129.3	✓ Ro5	✓ Clean	`Nc1ccc([N+](=O)[O-])cc1S(N)(=O)=O`
ZINC35286500	0.567	230.2 Da LogP 0.33 TPSA 103.3	✓ Ro5	✓ Clean	`NCCS(=O)(=O)c1ccc([N+](=O)[O-])cc1`
ZINC3885128	0.567	217.2 Da LogP -0.18 TPSA 129.3	✓ Ro5	✓ Clean	`Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]`
ZINC50649768	0.567	217.2 Da LogP -0.18 TPSA 129.3	✓ Ro5	✓ Clean	`Nc1cc([N+](=O)[O-])ccc1S(N)(=O)=O`
ZINC85223712	0.567	217.2 Da LogP -0.18 TPSA 129.3	✓ Ro5	✓ Clean	`Nc1cc([N+](=O)[O-])cc(S(N)(=O)=O)c1`
ZINC3880520	0.556	294.3 Da LogP 1.38 TPSA 128.2	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1`
ZINC4016546	0.556	338.3 Da LogP 1.89 TPSA 158.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)…`
ZINC1182661	0.553	363.4 Da LogP 1.14 TPSA 132.4	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc([N+](=O)[O-])cc2…`
ZINC1908938	0.553	363.4 Da LogP 1.45 TPSA 149.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(NC(=O)CC(=O)c2ccc([N+](=O)[O-])…`
ZINC3252038	0.553	333.4 Da LogP 1.90 TPSA 115.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1ccc(CC/N=C/c2ccc([N+](=O)[O-])cc2)c…`
ZINC1509329	0.552	255.2 Da LogP 1.89 TPSA 77.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)C(F)(F)F)cc1`
ZINC156656	0.552	297.7 Da LogP 3.08 TPSA 77.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1`
ZINC189331	0.552	279.3 Da LogP 2.13 TPSA 97.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1`
ZINC189350	0.552	342.2 Da LogP 3.19 TPSA 77.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1`
ZINC2034072	0.552	217.2 Da LogP 0.93 TPSA 86.5	✓ Ro5	✓ Clean	`COS(=O)(=O)c1ccc([N+](=O)[O-])cc1`
ZINC235614	0.552	277.3 Da LogP 2.74 TPSA 77.3	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1`
ZINC2566566	0.552	237.2 Da LogP 1.59 TPSA 77.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)C(F)F)cc1`
ZINC3132624	0.552	229.3 Da LogP 1.78 TPSA 77.3	✓ Ro5	✓ Clean	`CC(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1`
ZINC76495033	0.552	271.1 Da LogP 1.89 TPSA 80.5	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)N(Cl)Cl)cc1`
ZINC76495038	0.552	236.6 Da LogP 1.03 TPSA 89.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(S(=O)(=O)NCl)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.