Protein profile

PA0740

SDS hydrolase SdsA1

Genome: NC_002516.2

Gene: PA0740 sdsA1 Structure source: Experimental + AlphaFold UniProt Q9I5I9

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Amino acids 658

Annotations 7

Features 30

PDB binders 2

Druggability 0.877

Overview

Basic information about this protein and its source genome.

Accession: PA0740
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA0740 sdsA1
Status: annotated
Amino acids: 658
Structure source: Experimental + AlphaFold

3.1.6.21

GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall. GO:0042802 Binding to an identical protein or proteins. GO:0018741 Catalysis of the reaction: a primary linear alkyl sulfate ester + H2O = a primary alcohol + H+ + sulfate. GO:0046872 Binding to a metal ion. GO:0046983 The formation of a protein dimer, a macromolecular structure consists of two noncovalently associated identical or nonidentical subunits. GO:0018909 The chemical reactions and pathways involving dodecyl sulfate, commonly found as sodium dodecyl sulfate (SDS), a component of a variety of synthetic surfactants.

Target profile

Computed evidence for target prioritization.

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

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 0.877

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

3.1.6.21

Gene Ontology (GO)

GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall.
GO:0042802 Binding to an identical protein or proteins.
GO:0018741 Catalysis of the reaction: a primary linear alkyl sulfate ester + H2O = a primary alcohol + H+ + sulfate.
GO:0046872 Binding to a metal ion.
GO:0046983 The formation of a protein dimer, a macromolecular structure consists of two noncovalently associated identical or nonidentical subunits.
GO:0018909 The chemical reactions and pathways involving dodecyl sulfate, commonly found as sodium dodecyl sulfate (SDS), a component of a variety of synthetic surfactants.

Sequence Features

Domain/signature hits from InterPro and related databases.

30 records

Show feature table

Start	End	DB	Term	Name
106	350	CDD	cd07710	arylsulfatase_Sdsa1-like_MBL-fold
106	350	InterPro	IPR044097	Alkyl/aryl-sulfatase Bds1/ SdsA1 , MBL-fold
24	653	PANTHER	PTHR43223	ALKYL/ARYL-SULFATASE
22	379	FunFam	G3DSA:3.60.15.30:FF:000001	Alkyl/aryl-sulfatase BDS1
122	344	SMART	SM00849	Lactamase_B_5a
122	344	InterPro	IPR001279	Metallo-beta-lactamase
16	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
21	658	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
381	519	Pfam	PF14863	Alkyl sulfatase dimerisation
381	519	InterPro	IPR029228	Alkyl sulfatase dimerisation domain
380	520	Gene3D	G3DSA:1.25.40.880	Alkyl sulfatase, dimerisation domain
380	520	InterPro	IPR038536	Alkyl/aryl-sulfatase, dimerisation domain superfamily
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
380	520	FunFam	G3DSA:1.25.40.880:FF:000001	SDS hydrolase SdsA1
118	344	Pfam	PF00753	Metallo-beta-lactamase superfamily
118	344	InterPro	IPR001279	Metallo-beta-lactamase
521	658	Gene3D	G3DSA:3.30.1050.10	-
521	658	InterPro	IPR036527	SCP2 sterol-binding domain superfamily
529	652	Pfam	PF14864	Alkyl sulfatase C-terminal
529	652	InterPro	IPR029229	Alkyl sulfatase, C-terminal
523	655	FunFam	G3DSA:3.30.1050.10:FF:000010	SDS hydrolase SdsA1
1	17	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
22	521	SUPERFAMILY	SSF56281	Metallo-hydrolase/oxidoreductase
22	521	InterPro	IPR036866	Ribonuclease Z/Hydroxyacylglutathione hydrolase-like
531	652	SUPERFAMILY	SSF55718	SCP-like
531	652	InterPro	IPR036527	SCP2 sterol-binding domain superfamily
1	17	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
4	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
20	379	Gene3D	G3DSA:3.60.15.30	-

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

7 + 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 2CFU	X-ray	1.90 Å	A	100.0% 1-658	PDBe RCSB PDBj File	Viewing
PDB 5AIJ	X-ray	1.95 Å	A	100.0% 1-658	PDBe RCSB PDBj File	Loaded
PDB 2CFZ	X-ray	2.05 Å	A	100.0% 1-658	PDBe RCSB PDBj File	Loaded
PDB 2CG2	X-ray	2.10 Å	A	100.0% 1-658	PDBe RCSB PDBj File	Loaded
PDB 5A23	X-ray	2.41 Å	A,B,C,D	100.0% 1-658	PDBe RCSB PDBj File	Loaded
PDB 2CG3	X-ray	2.60 Å	A	100.0% 1-658	PDBe RCSB PDBj File	Loaded
PDB 5AJL	X-ray	3.45 Å	A,B	100.0% 1-658	PDBe RCSB PDBj File	Loaded
AlphaFold PA0740	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
8				0.877
4				0.697
6				0.374

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	24.63	0.9
2	18.6	0.826
3	13.29	0.681
4	7.38	0.386
5	6.99	0.361

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				0.741
4				0.55
2				0.376

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.

Ligand	Source crystal	MW · LogP · TPSA	Lipinski	PAINS	SMILES
1DB	2CFU 1.90 Å Open crystal	222.3 Da LogP 3.01 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCS(=O)(=O)O`
1DO	2CFZ 2.05 Å Open crystal	186.3 Da LogP 3.90 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCO`

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.

No PDB ligands found through similar proteins.

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
ZINC100019805	1.000	292.5 Da LogP 4.97 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCS(=O)(=O)O`
ZINC1625794	1.000	264.4 Da LogP 4.19 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCS(=O)(=O)O`
ZINC1644076	1.000	214.4 Da LogP 4.68 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCO`
ZINC1651926	1.000	250.4 Da LogP 3.80 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCS(=O)(=O)O`
ZINC1680803	1.000	200.4 Da LogP 4.29 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCO`
ZINC1843748	1.000	222.3 Da LogP 3.01 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCS(=O)(=O)O`
ZINC2515939	1.000	236.4 Da LogP 3.41 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCS(=O)(=O)O`
ZINC42921009	1.000	278.5 Da LogP 4.58 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCS(=O)(=O)O`
ZINC80135680	1.000	208.3 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCS(=O)(=O)O`
ZINC5113156	0.722	246.3 Da LogP 0.32 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCCCS(=O)(=O)O`
ZINC2149802	0.684	210.4 Da LogP 3.90 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCC#CCCCCCCO`
ZINC2555300	0.684	238.4 Da LogP 4.68 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCC#CCCCCCCCCO`
ZINC2579260	0.684	238.4 Da LogP 4.68 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCC#CCCCCCCO`
ZINC59724910	0.684	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCO`
ZINC59724924	0.684	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCO`
ZINC59724927	0.684	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCO`
ZINC95831576	0.684	230.4 Da LogP 3.92 TPSA 29.5	✓ Ro5	✓ Clean	`CCCCCCCCCCOCCCCO`
ZINC1763010	0.667	218.3 Da LogP -0.46 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCS(=O)(=O)O`
ZINC14880434	0.654	336.6 Da LogP 4.26 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O`
ZINC2384686	0.654	280.5 Da LogP 2.70 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC[N+](C)(C)CCCS(=O)(=O)O`
ZINC58541260	0.654	308.5 Da LogP 3.48 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O`
ZINC100244447	0.619	276.5 Da LogP 4.04 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCCCCCO`
ZINC100244449	0.619	276.5 Da LogP 4.04 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCCCCCO`
ZINC20231719	0.619	234.4 Da LogP 3.56 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCCS(=O)(=O)CCCCCC`
ZINC2166283	0.619	262.5 Da LogP 4.34 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCCCCC`
ZINC98008412	0.619	250.4 Da LogP 2.53 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCCCO`
ZINC98008413	0.619	234.4 Da LogP 2.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@@](=O)CCCCO`
ZINC98008414	0.619	234.4 Da LogP 2.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC[S@](=O)CCCCO`
ZINC104242223	0.615	322.5 Da LogP 4.59 TPSA 63.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCOCCS(=O)(=O)O`
ZINC14771652	0.615	216.4 Da LogP 3.26 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCO`
ZINC15269439	0.615	272.5 Da LogP 4.82 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCCCCCO`
ZINC1574339	0.615	202.3 Da LogP 2.87 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCO`
ZINC1589373	0.615	238.3 Da LogP 2.25 TPSA 63.6	✓ Ro5	✓ Clean	`CCCCCCCCOCCS(=O)(=O)O`
ZINC4202510	0.615	230.4 Da LogP 3.65 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCCO`
ZINC4521552	0.615	258.4 Da LogP 4.43 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCCCCO`
ZINC4600152	0.615	244.4 Da LogP 4.04 TPSA 40.5	✓ Ro5	✓ Clean	`OCCCCCCCCCCCCCCCO`
ZINC100245871	0.600	232.4 Da LogP 4.24 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCCCCCCCSCCCO`
ZINC1682375	0.600	215.4 Da LogP 3.05 TPSA 23.5	✓ Ro5	✓ Clean	`CCCCN(CCCC)CCCCCO`
ZINC2009358	0.600	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCC/C=C/CCCCCCCCO`
ZINC2555306	0.600	238.4 Da LogP 4.68 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCC#CCCCCCCCCCCO`
ZINC2555345	0.600	210.4 Da LogP 3.90 TPSA 20.2	✓ Ro5	✓ Clean	`CCCCC#CCCCCCCCCO`
ZINC4409966	0.600	257.5 Da LogP 4.22 TPSA 23.5	✓ Ro5	✓ Clean	`CCCCN(CCCC)CCCCCCCCO`
ZINC4409972	0.600	271.5 Da LogP 4.61 TPSA 23.5	✓ Ro5	✓ Clean	`CCCCN(CCCC)CCCCCCCCCO`
ZINC4528894	0.600	212.4 Da LogP 4.46 TPSA 20.2	✓ Ro5	✓ Clean	`CCCC/C=C\CCCCCCCCO`
ZINC59545536	0.600	258.4 Da LogP 4.70 TPSA 29.5	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCOCCCO`
ZINC104156515	0.591	283.5 Da LogP 4.80 TPSA 42.2	✓ Ro5	✓ Clean	`CCCCCCCC[C@H]1N[C@H]1CCCCCCCCO`
ZINC104156523	0.591	283.5 Da LogP 4.80 TPSA 42.2	✓ Ro5	✓ Clean	`CCCCCCCC[C@H]1N[C@@H]1CCCCCCCCO`
ZINC104156528	0.591	283.5 Da LogP 4.80 TPSA 42.2	✓ Ro5	✓ Clean	`CCCCCCCC[C@@H]1N[C@@H]1CCCCCCCCO`
ZINC1595574	0.591	234.4 Da LogP 3.56 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCCCCS(=O)(=O)CCCC`
ZINC1595597	0.591	220.4 Da LogP 3.17 TPSA 34.1	✓ Ro5	✓ Clean	`CCCCCCCCCCS(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.