Protein target profile

PA2356

methanesulfonate monooxygenase

Genome: NC_002516.2

Gene: PA2356 msuD 3D evidence: AlphaFold DB model UniProt Q9I1C2

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Length 381

Pocket druggability 0.73

Ligand records 56

EC / GO 1 / 3

Target summary

Promising target candidate with multiple supporting evidence streams.

5 signals

Strengths

Risks / watch

No major risk signal surfaced in the loaded evidence.

Missing evidence

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

How to read this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal TPW pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Overview

Basic information about this protein and its source genome.

Accession: PA2356
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2356 msuD
Status: annotated
Amino acids: 381
3D evidence: AlphaFold DB model

1.14.14.5

GO:0008726 Catalysis of the reaction: an alkanesulfonate + O2 + FMNH2 = an aldehyde + sulfite + H2O + FMN. GO:0046306 The chemical reactions and pathways resulting in the breakdown of alkanesulfonates, the anion of alkanesulfonic acids, sulfonic acid derivatives containing an aliphatic hydrocarbon group. GO:0016705 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from each of two donors, and molecular oxygen is reduced or incorporated into a donor.

Target profile

Computed evidence for target prioritization.

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

Selected pocket evidence

The selected pocket score is the FPocket value used for ranking after applying the curated structure priority. It estimates small-molecule pocket quality; it is not experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

FPocket 0.73

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MNVFWFLPTHGDGHFLGTSQGARPVSLPYLKQVAQAADSLGYHGVLIPTGRSCEDSWVVASALAPLTERLRFLVAIRPGIVSPTVSARMAATLDRLSGGRLLINVVTGGDPDENRGDGIHLGHAERYEVTDEFLRVWRRVLQGEAVDFHGKHIHVENAKALYPPLQRPYPPLYFGGSSEAAHELAGEQVDVYLTWGEPLPAVAAKIADVRQRAARHGRTVKFGIRLHVIVRETAEEAWRAADRLIEHISDETIAAAQQSFARFDSEGQRRMAALHGGRRDRLEIQPNLWAGVGLVRGGAGTALVGDPRQVAERIGEYAELGIDSFIFSGYPHLEEAYRFAELVFPLLPEPYASLAGRGLTNLTGPFGEMIANDVLPARAGA

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

1.14.14.5

Gene Ontology (GO)

GO:0008726 Catalysis of the reaction: an alkanesulfonate + O2 + FMNH2 = an aldehyde + sulfite + H2O + FMN.
GO:0046306 The chemical reactions and pathways resulting in the breakdown of alkanesulfonates, the anion of alkanesulfonic acids, sulfonic acid derivatives containing an aliphatic hydrocarbon group.
GO:0016705 Catalysis of an oxidation-reduction (redox) reaction in which hydrogen or electrons are transferred from each of two donors, and molecular oxygen is reduced or incorporated into a donor.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
1	379	Hamap	MF_01229	Alkanesulfonate monooxygenase [ssuD].
1	379	InterPro	IPR019911	Alkanesulphonate monooxygenase, FMN-dependent
1	243	CDD	cd01094	Alkanesulfonate_monoxygenase
1	350	PANTHER	PTHR42847	ALKANESULFONATE MONOOXYGENASE
1	354	FunFam	G3DSA:3.20.20.30:FF:000001	Alkanesulfonate monooxygenase
1	349	SUPERFAMILY	SSF51679	Bacterial luciferase-like
1	349	InterPro	IPR036661	Luciferase-like domain superfamily
2	347	NCBIfam	TIGR03565	FMNH2-dependent alkanesulfonate monooxygenase
2	347	InterPro	IPR019911	Alkanesulphonate monooxygenase, FMN-dependent
1	352	Gene3D	G3DSA:3.20.20.30	-
1	352	InterPro	IPR036661	Luciferase-like domain superfamily
1	323	Pfam	PF00296	Luciferase-like monooxygenase
1	323	InterPro	IPR011251	Luciferase-like domain

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

Loading 3D structure...

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Structural evidence

0 + 1

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB PA2356	AlphaFold DB	—	—	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				0.73
1				0.627
9				0.219

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.

56 records

Chemistry signal

Structural ligand evidence is available for this target.

Direct evidence 0 56 via homologs

Structural ligands 6 0 loaded crystals

Bioactive compounds 0 50 ZINC proposed compounds

Drug-like & clean 50 0 PAINS alerts

Best available ligand signal

03S PDB via homolog 96.1 Da · LogP -0.50 · TPSA 54.4 Open detail RCSB PDB

Detail RCSB PDB 03S PDB via homolog

Detail RCSB PDB 9WY PDB via homolog

Detail RCSB PDB LFN PDB via homolog

Detail RCSB PDB RBF PDB via homolog

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
03S RCSB PDB	7K14	Q3K9A1	96.1 Da LogP -0.50 TPSA 54.4	✓ Ro5	✓ Clean	`CS(=O)(=O)O`
9WY RCSB PDB	5W4Z	A0A3B6UEK8	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC([C@@H]([…`
LFN RCSB PDB	6ASL	O34974	256.3 Da LogP 0.74 TPSA 80.6	✓ Ro5	✓ Clean	`Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C`
RBF RCSB PDB	5W4Z	A0A3B6UEK8	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@…`
SIN RCSB PDB	7JYB	Q3K9A1	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
URA RCSB PDB	5WAN	P75898	112.1 Da LogP -0.94 TPSA 65.7	✓ Ro5	✓ Clean	`C1=CNC(=O)NC1=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
ZINC11565587 ZINC	1.000	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)…`
ZINC3650334 ZINC	1.000	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)…`
ZINC4353342 ZINC	0.957	406.4 Da LogP -2.36 TPSA 181.8	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC4353345 ZINC	0.957	406.4 Da LogP -2.36 TPSA 181.8	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O…`
ZINC1666569 ZINC	0.680	286.3 Da LogP 0.19 TPSA 100.9	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCO)c2cc1C`
ZINC1529497 ZINC	0.615	230.3 Da LogP 3.06 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCC(=O)O`
ZINC1531045 ZINC	0.615	202.2 Da LogP 2.28 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCC(=O)O`
ZINC1593115 ZINC	0.615	216.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCC(=O)O`
ZINC1602641 ZINC	0.615	284.3 Da LogP 0.40 TPSA 97.7	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC=O)c2cc1C`
ZINC1700020 ZINC	0.615	244.3 Da LogP 3.45 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCC(=O)O`
ZINC3860440 ZINC	0.615	258.4 Da LogP 3.84 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCC(=O)O`
ZINC3861298 ZINC	0.615	286.4 Da LogP 4.62 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCCC(=O)O`
ZINC5113062 ZINC	0.615	272.4 Da LogP 4.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCC(=O)O`
ZINC43214974 ZINC	0.607	373.4 Da LogP -0.51 TPSA 124.3	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCN(CCO)CCO)c2cc1C`
ZINC1712550 ZINC	0.596	342.4 Da LogP 1.15 TPSA 106.9	✓ Ro5	✓ Clean	`CCC(=O)OCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21`
ZINC1666568 ZINC	0.589	328.3 Da LogP 0.76 TPSA 106.9	✓ Ro5	✓ Clean	`CC(=O)OCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21`
ZINC1572706 ZINC	0.563	260.2 Da LogP -1.05 TPSA 132.8	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)NCCNC(=O)CCC(=O)O`
ZINC4878473 ZINC	0.561	347.3 Da LogP -1.74 TPSA 148.7	✓ Ro5	✓ Clean	`O=c1nc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3ccccc3cc…`
ZINC4878477 ZINC	0.561	347.3 Da LogP -1.74 TPSA 148.7	✓ Ro5	✓ Clean	`O=c1nc2n(C[C@@H](O)[C@H](O)[C@H](O)CO)c3ccccc3c…`
ZINC4878479 ZINC	0.561	347.3 Da LogP -1.74 TPSA 148.7	✓ Ro5	✓ Clean	`O=c1nc2n(C[C@H](O)[C@@H](O)[C@H](O)CO)c3ccccc3c…`
ZINC4878481 ZINC	0.561	347.3 Da LogP -1.74 TPSA 148.7	✓ Ro5	✓ Clean	`O=c1nc2n(C[C@@H](O)[C@@H](O)[C@H](O)CO)c3ccccc3…`
ZINC1532585 ZINC	0.560	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O…`
ZINC1769096 ZINC	0.560	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC2036848 ZINC	0.560	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC3831422 ZINC	0.560	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)…`
ZINC3831423 ZINC	0.560	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)…`
ZINC3831424 ZINC	0.560	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O…`
ZINC391159 ZINC	0.560	256.3 Da LogP 0.74 TPSA 80.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C`
ZINC4353343 ZINC	0.560	406.4 Da LogP -2.36 TPSA 181.8	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)…`
ZINC4353344 ZINC	0.560	406.4 Da LogP -2.36 TPSA 181.8	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)…`
ZINC149168378 ZINC	0.549	374.4 Da LogP -0.31 TPSA 141.3	✓ Ro5	✓ Clean	`CC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[nH]c(=…`
ZINC1666570 ZINC	0.547	386.4 Da LogP 0.61 TPSA 144.2	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCOC(=O)CCC(=O)O)c…`
ZINC100069844 ZINC	0.542	363.3 Da LogP -2.03 TPSA 168.9	1 viol.	✓ Clean	`O=c1nc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c3cc(O)ccc…`
ZINC1870669 ZINC	0.534	353.4 Da LogP -0.09 TPSA 137.1	✓ Ro5	✓ Clean	`COC(=O)Nc1nc2cc(C)c(C)cc2n1C[C@@H](O)[C@@H](O)[…`
ZINC4830947 ZINC	0.534	353.4 Da LogP -0.09 TPSA 137.1	✓ Ro5	✓ Clean	`COC(=O)Nc1nc2cc(C)c(C)cc2n1C[C@H](O)[C@H](O)[C@…`
ZINC4830948 ZINC	0.534	353.4 Da LogP -0.09 TPSA 137.1	✓ Ro5	✓ Clean	`COC(=O)Nc1nc2cc(C)c(C)cc2n1C[C@@H](O)[C@H](O)[C…`
ZINC4830949 ZINC	0.534	353.4 Da LogP -0.09 TPSA 137.1	✓ Ro5	✓ Clean	`COC(=O)Nc1nc2cc(C)c(C)cc2n1C[C@H](O)[C@@H](O)[C…`
ZINC135875811 ZINC	0.533	272.3 Da LogP -0.02 TPSA 94.7	✓ Ro5	✓ Clean	`Cc1cc2c(cc1C)[n+]([O-])c1c(=O)[nH]c(=O)nc-1n2C`
ZINC1703342 ZINC	0.533	202.2 Da LogP 1.07 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)CCCC(=O)O`
ZINC1728397 ZINC	0.533	233.2 Da LogP -0.29 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)CCN(CCC(=O)O)CCC(=O)O`
ZINC2508031 ZINC	0.533	230.3 Da LogP 1.85 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCC(=O)CCCCC(=O)O`
ZINC2517013 ZINC	0.533	250.2 Da LogP 0.89 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)CCP(CCC(=O)O)CCC(=O)O`
ZINC1697439 ZINC	0.529	219.5 Da LogP 1.79 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)C(Cl)(Cl)Cl`
ZINC35465466 ZINC	0.529	244.3 Da LogP 2.24 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCC(=O)CCC(=O)O`
ZINC39208104 ZINC	0.529	262.2 Da LogP -0.20 TPSA 127.2	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)OCCOC(=O)CCC(=O)O`
ZINC383236 ZINC	0.513	202.3 Da LogP 1.86 TPSA 34.9	✓ Ro5	✓ Clean	`Cc1cc2nc(C)c(=O)n(C)c2cc1C`
ZINC1562485 ZINC	0.508	374.4 Da LogP -0.51 TPSA 135.8	✓ Ro5	✓ Clean	`Cc1cc2cc3c(=O)[nH]c(=O)cc-3n(C[C@@H](O)[C@H](O)…`
ZINC5372514 ZINC	0.508	374.4 Da LogP -0.51 TPSA 135.8	✓ Ro5	✓ Clean	`Cc1cc2cc3c(=O)[nH]c(=O)cc-3n(C[C@H](O)[C@H](O)[…`
ZINC5372517 ZINC	0.508	374.4 Da LogP -0.51 TPSA 135.8	✓ Ro5	✓ Clean	`Cc1cc2cc3c(=O)[nH]c(=O)cc-3n(C[C@H](O)[C@@H](O)…`
ZINC5372519 ZINC	0.508	374.4 Da LogP -0.51 TPSA 135.8	✓ Ro5	✓ Clean	`Cc1cc2cc3c(=O)[nH]c(=O)cc-3n(C[C@@H](O)[C@@H](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.