Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: PA3614
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3614
Status: annotated
Amino acids: 467
Structure source: AlphaFold

GO

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. GO:0004521 Catalysis of the cleavage of ester linkages within ribonucleic acid by creating internal breaks.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 38.462
Human E-value: 8.36e-10
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 0.488

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

2

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0004521 Catalysis of the cleavage of ester linkages within ribonucleic acid by creating internal breaks.

Sequence Features

Domain/signature hits from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
465	467	Coils	Coil	Coil
14	250	SMART	SM00849	Lactamase_B_5a
14	250	InterPro	IPR001279	Metallo-beta-lactamase
3	467	SUPERFAMILY	SSF56281	Metallo-hydrolase/oxidoreductase
3	467	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
16	467	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
4	467	PANTHER	PTHR11203	CLEAVAGE AND POLYADENYLATION SPECIFICITY FACTOR FAMILY MEMBER
4	214	CDD	cd16295	TTHA0252-CPSF-like_MBL-fold
1	1	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
2	10	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
255	383	Pfam	PF10996	Beta-Casp domain
255	383	InterPro	IPR022712	Beta-Casp domain
7	438	Gene3D	G3DSA:3.60.15.10	-
7	438	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
1	15	Phobius	SIGNAL_PEPTIDE	Signal peptide region
11	15	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
223	413	Gene3D	G3DSA:3.40.50.10890	-
255	383	SMART	SM01027	Beta_Casp_2
397	459	Pfam	PF07521	Zn-dependent metallo-hydrolase RNA specificity domain
397	459	InterPro	IPR011108	Zn-dependent metallo-hydrolase, RNA specificity domain
13	215	Pfam	PF00753	Metallo-beta-lactamase superfamily
13	215	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 PA3614	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
2				0.488

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.

18 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
BTB	3IE2	Q5SLP1	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
FLC	3A4Y	Q5SLP1	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
HJB	6Q55	A0A0S4TJL4	223.0 Da LogP -0.64 TPSA 87.0	✓ Ro5	✓ Clean	`[B-]1(c2c(cccc2CCC(=O)O)CO1)(O)O`
JBG	6M8Q	Q9UKF6	496.4 Da LogP 2.75 TPSA 102.3	✓ Ro5	✓ Clean	`CN1CCN(CC1)CCOc2c(cc(c(c2Cl)O)C(=O)N[C@@H](Cc3c…`

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
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC2112807289	0.594	452.4 Da LogP 3.99 TPSA 56.2	✓ Ro5	✓ Clean	`CCN(C(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O)c1cc…`
ZINC426505890	0.548	319.4 Da LogP 0.44 TPSA 72.9	✓ Ro5	✓ Clean	`CN1CCN(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1`
ZINC169997415	0.523	206.0 Da LogP -0.08 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)CCc1cccc2c1B(O)OC2`
ZINC2334905	0.522	261.4 Da LogP 1.10 TPSA 63.9	✓ Ro5	✓ Clean	`CC(C)CCN(CCC(C)C)C(CO)(CO)CO`
ZINC3159953	0.522	261.4 Da LogP 1.38 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCN(CCCCC)C(CO)(CO)CO`
ZINC3861782	0.507	403.8 Da LogP 2.57 TPSA 112.9	✓ Ro5	✓ Clean	`C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)…`
ZINC3874551	0.507	403.8 Da LogP 2.57 TPSA 112.9	✓ Ro5	✓ Clean	`C[C@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O…`
ZINC3874552	0.507	403.8 Da LogP 2.57 TPSA 112.9	✓ Ro5	✓ Clean	`C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O…`
ZINC3874553	0.507	403.8 Da LogP 2.57 TPSA 112.9	✓ Ro5	✓ Clean	`C[C@H]1Cc2c(Cl)cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)…`
ZINC3846884	0.500	204.3 Da LogP 2.58 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCc1cccc2c1CCCC2`
ZINC5297554	0.500	289.5 Da LogP 2.16 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCN(CCCCCC)C(CO)(CO)CO`
ZINC97941822	0.500	317.5 Da LogP 2.94 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCCN(CCCCCCC)C(CO)(CO)CO`
ZINC97942927	0.500	373.6 Da LogP 4.51 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCCCCN(CCCCCCCCC)C(CO)(CO)CO`

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.

PA3614