Protein profile

KP13_04601

Methanesulfonate monooxygenase

Genome: KpKP13

Gene: AHE44139.1 msuD Structure source: AlphaFold + ColabFold UniProt A0A0H3GUS1

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Amino acids 361

Annotations 3

Features 9

PDB binders 7

Druggability 0.836

Overview

Basic information about this protein and its source genome.

Accession: KP13_04601
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44139.1 msuD
Status: annotated
Amino acids: 361
Structure source: AlphaFold + ColabFold

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. 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.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 93.54

Selected Druggability evidence

AlphaFold / UniProt model

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 0.836

Structure A0A0H3GUS1

Pocket Pocket 26

P2Rank 0.989

Structure A0A0H3GUS1

Pocket Pocket 1

ColabFold model

FPocket 0.967 · Pocket 1

P2Rank 0.991 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 18 / 4744 genomes with a hit

Normalized 0.004

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

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.
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.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
1	354	PANTHER	PTHR42847	ALKANESULFONATE MONOOXYGENASE
12	352	SUPERFAMILY	SSF51679	Bacterial luciferase-like
12	352	InterPro	IPR036661	Luciferase-like domain superfamily
10	323	Pfam	PF00296	Luciferase-like monooxygenase
10	323	InterPro	IPR011251	Luciferase-like domain
200	220	Coils	Coil	Coil
15	358	Gene3D	G3DSA:3.20.20.30	-
15	358	InterPro	IPR036661	Luciferase-like domain superfamily
17	244	CDD	cd01094	Alkanesulfonate_monoxygenase

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 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GUS1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04601	ColabFold	—	—	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
26				0.836
17				0.332

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	45.8	0.973
2	8.53	0.455
3	3.6	0.134
4	1.24	0.012
5	1.11	0.008

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				0.967

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	43.78	0.971
2	8.03	0.427
3	5.22	0.243
4	1.5	0.021

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.

57 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
03S	7K14	Q3K9A1	96.1 Da LogP -0.50 TPSA 54.4	✓ Ro5	✓ Clean	`CS(=O)(=O)O`
9WY	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]([…`
F42	1RHC	O93734	773.6 Da LogP -2.72 TPSA 374.5	3 viol.	✓ Clean	`C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(…`
LFN	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	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	7JYB	Q3K9A1	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
URA	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	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)…`
ZINC1532585	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…`
ZINC1769096	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)[…`
ZINC2036848	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	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)…`
ZINC3831422	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)…`
ZINC3831423	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)…`
ZINC3831424	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	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)[…`
ZINC4353343	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)…`
ZINC4353344	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	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…`
ZINC149168378	0.857	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(=…`
ZINC1666569	0.680	286.3 Da LogP 0.19 TPSA 100.9	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCO)c2cc1C`
ZINC1529497	0.615	230.3 Da LogP 3.06 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCC(=O)O`
ZINC1531045	0.615	202.2 Da LogP 2.28 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCC(=O)O`
ZINC1593115	0.615	216.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCC(=O)O`
ZINC1602641	0.615	284.3 Da LogP 0.40 TPSA 97.7	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC=O)c2cc1C`
ZINC1700020	0.615	244.3 Da LogP 3.45 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCC(=O)O`
ZINC3860440	0.615	258.4 Da LogP 3.84 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCC(=O)O`
ZINC3861298	0.615	286.4 Da LogP 4.62 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCCC(=O)O`
ZINC5113062	0.615	272.4 Da LogP 4.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCC(=O)O`
ZINC43214974	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	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	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	0.563	260.2 Da LogP -1.05 TPSA 132.8	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)NCCNC(=O)CCC(=O)O`
ZINC391159	0.560	256.3 Da LogP 0.74 TPSA 80.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C`
ZINC1666570	0.541	386.4 Da LogP 0.61 TPSA 144.2	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCOC(=O)CCC(=O)O)c…`
ZINC1870669	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	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	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	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…`
ZINC1703342	0.533	202.2 Da LogP 1.07 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)CCCC(=O)O`
ZINC1728397	0.533	233.2 Da LogP -0.29 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)CCN(CCC(=O)O)CCC(=O)O`
ZINC2508031	0.533	230.3 Da LogP 1.85 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCC(=O)CCCCC(=O)O`
ZINC2517013	0.533	250.2 Da LogP 0.89 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)CCP(CCC(=O)O)CCC(=O)O`
ZINC100069844	0.531	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…`
ZINC1697439	0.529	219.5 Da LogP 1.79 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)C(Cl)(Cl)Cl`
ZINC35465466	0.529	244.3 Da LogP 2.24 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCC(=O)CCC(=O)O`
ZINC39208104	0.529	262.2 Da LogP -0.20 TPSA 127.2	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)OCCOC(=O)CCC(=O)O`
ZINC383236	0.513	202.3 Da LogP 1.86 TPSA 34.9	✓ Ro5	✓ Clean	`Cc1cc2nc(C)c(=O)n(C)c2cc1C`
ZINC1562485	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	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	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	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…`
ZINC26897400	0.500	286.4 Da LogP 3.41 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCCC(=O)CCCCCCC(=O)O`
ZINC3074813	0.500	258.3 Da LogP 2.63 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCC(=O)CCCCCC(=O)O`
ZINC4353442	0.500	357.4 Da LogP 0.02 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C/C=N/NC(N)=S)c2cc…`
ZINC79016464	0.500	382.4 Da LogP 0.04 TPSA 130.0	✓ Ro5	✓ Clean	`O=C(O)CCOCCOCCOCCOCCOCCOCCC(=O)O`
ZINC8580591	0.500	357.4 Da LogP 0.02 TPSA 131.1	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C/C=N\NC(N)=S)c2cc…`

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.