Protein profile

KP13_04940

N-methyl-L-tryptophan oxidase

Genome: KpKP13

Gene: solA AHE45302.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GRF7

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Amino acids 372

Annotations 6

Features 12

PDB binders 11

Druggability 1

Overview

Basic information about this protein and its source genome.

Accession: KP13_04940
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: solA AHE45302.1
Status: annotated
Amino acids: 372
Structure source: AlphaFold + ColabFold

1.5.3.-

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced. GO:0050131 Catalysis of the reaction: an N-methyl-L-amino acid + H2O + O2 = an L-amino acid + formaldehyde + H2O2. GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0008115 Catalysis of the reaction: H2O + O2 + sarcosine = formaldehyde + glycine + H2O2.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.026
Human E-value: 2.52e-44
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.93

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 1

Structure A0A0H3GRF7

Pocket Pocket 1

P2Rank 0.989

Structure A0A0H3GRF7

Pocket Pocket 1

ColabFold model

FPocket 0.998 · Pocket 1

P2Rank 0.985 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 91 / 4744 genomes with a hit

Normalized 0.019

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

1.5.3.-

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0050131 Catalysis of the reaction: an N-methyl-L-amino acid + H2O + O2 = an L-amino acid + formaldehyde + H2O2.
GO:0050660 Binding to FAD, flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes, in either the oxidized form, FAD, or the reduced form, FADH2.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0008115 Catalysis of the reaction: H2O + O2 + sarcosine = formaldehyde + glycine + H2O2.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
1	371	Hamap	MF_00515	N-methyl-L-tryptophan oxidase [solA].
1	371	InterPro	IPR023493	N-methyl-L-tryptophan oxidase MTOX
4	350	Pfam	PF01266	FAD dependent oxidoreductase
4	350	InterPro	IPR006076	FAD dependent oxidoreductase
2	370	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
2	370	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
2	371	PANTHER	PTHR10961	PEROXISOMAL SARCOSINE OXIDASE
2	371	InterPro	IPR045170	MTOX family
59	313	Gene3D	G3DSA:3.30.9.10	-
212	312	SUPERFAMILY	SSF54373	FAD-linked reductases, C-terminal domain
4	356	Gene3D	G3DSA:3.50.50.60	-
4	356	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily

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_A0A0H3GRF7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04940	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
1				1.0

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	42.35	0.968
2	1.75	0.032
3	0.84	0.003

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				0.998

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				37.14	0.957
2				2.53	0.071

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.

61 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
6PC	2OLN	Q9X9P9	123.1 Da LogP 0.78 TPSA 50.2	✓ Ro5	✓ Clean	`c1ccnc(c1)C(=O)O`
BEZ	2Q6U	Q9X9P9	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
DMG	1EL5	P40859	103.1 Da LogP -0.37 TPSA 40.5	✓ Ro5	✓ Clean	`CN(C)CC(=O)O`
FCG	2A89	P40859	847.7 Da LogP -2.89 TPSA 370.4	3 viol.	✓ Clean	`Cc1cc2c(cc1C)[N@]3[C@@H](CC[C@@]34C(N2C[C@@H]([…`
FOA	2GF3	P40859	112.1 Da LogP 0.98 TPSA 50.4	✓ Ro5	✓ Clean	`c1cc(oc1)C(=O)O`
MSF	1EL8	P40859	152.0 Da LogP -1.09 TPSA 40.1	✓ Ro5	✓ Clean	`C[Se]CC(=O)[O-]`
MTD	1EL7	P40859	200.7 Da LogP -1.09 TPSA 40.1	✓ Ro5	✓ Clean	`C[Te]CC(=O)[O-]`
MTG	1EL9	P40859	105.1 Da LogP -0.90 TPSA 40.1	✓ Ro5	✓ Clean	`CSCC(=O)[O-]`
PYC	1ELI	P40859	110.1 Da LogP -0.62 TPSA 55.9	✓ Ro5	✓ Clean	`c1cc([nH]c1)C(=O)[O-]`
SAR	3QSE	P40859	89.1 Da LogP -0.71 TPSA 49.3	✓ Ro5	✓ Clean	`CNCC(=O)O`
TE	1EL7	P40859	129.6 Da LogP -0.92 TPSA 0.0	✓ Ro5	✓ Clean	`[TeH2]`

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
ZINC3269660	0.824	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC2504355	0.778	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC1747039	0.696	212.2 Da LogP 1.54 TPSA 59.9	✓ Ro5	Alert	`O=C(C(=O)c1ccccn1)c1ccccn1`
ZINC1672966	0.688	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC34057267	0.684	274.3 Da LogP 4.72 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC85394426	0.667	206.2 Da LogP 1.80 TPSA 80.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccco2)o1`
ZINC1698355	0.654	211.2 Da LogP 2.15 TPSA 47.0	✓ Ro5	Alert	`O=C(C(=O)c1ccccn1)c1ccccc1`
ZINC114185151	0.647	298.2 Da LogP 2.15 TPSA 108.7	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC1590838	0.647	342.4 Da LogP 3.82 TPSA 68.3	✓ Ro5	Alert	`O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1`
ZINC1572316	0.643	227.2 Da LogP 2.01 TPSA 67.3	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)c1ccccn1`
ZINC100005308	0.640	226.2 Da LogP 1.93 TPSA 59.9	✓ Ro5	✓ Clean	`O=C(CC(=O)c1ccccn1)c1ccccn1`
ZINC35653976	0.621	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2ccccn2)n1`
ZINC2168275	0.619	203.2 Da LogP -2.48 TPSA 107.5	✓ Ro5	✓ Clean	`CNCC(=O)NCC(=O)NCC(=O)O`
ZINC145462956	0.615	240.3 Da LogP 2.32 TPSA 59.9	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccccn1)c1ccccn1`
ZINC1070912	0.611	286.3 Da LogP 4.15 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1`
ZINC134079	0.611	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC1640789	0.611	374.3 Da LogP 3.55 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc…`
ZINC2146859	0.611	270.2 Da LogP 2.31 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC3147211	0.611	318.3 Da LogP 4.42 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1`
ZINC1613560	0.607	216.2 Da LogP 2.21 TPSA 67.5	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)c1ccco1`
ZINC22418	0.607	296.3 Da LogP 1.07 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(c1ccccn1)N1CCN(C(=O)c2ccccn2)CC1`
ZINC100477623	0.600	204.2 Da LogP 2.33 TPSA 60.4	✓ Ro5	✓ Clean	`O=C(CC(=O)c1ccco1)c1ccco1`
ZINC2539781	0.600	382.1 Da LogP 4.24 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1)C(Br)(Br)C(=O)c1ccccc1`
ZINC6472822	0.600	218.2 Da LogP 2.72 TPSA 60.4	✓ Ro5	✓ Clean	`O=C(CCC(=O)c1ccco1)c1ccco1`
ZINC82505816	0.600	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccccn2)cn1`
ZINC83983988	0.600	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccccn2)ccn1`
ZINC156403	0.593	274.3 Da LogP 1.47 TPSA 66.9	✓ Ro5	✓ Clean	`O=C(c1ccco1)N1CCN(C(=O)c2ccco2)CC1`
ZINC100009533	0.591	226.2 Da LogP 3.80 TPSA 62.0	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N\c2ccccc2)cc1`
ZINC12956625	0.591	226.2 Da LogP 3.80 TPSA 62.0	✓ Ro5	Alert	`O=C(O)c1ccc(N=Nc2ccccc2)cc1`
ZINC1601737	0.591	213.2 Da LogP 3.13 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Nc2ccccc2)cc1`
ZINC1689689	0.591	228.3 Da LogP 2.82 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NNc2ccccc2)cc1`
ZINC1697492	0.591	212.2 Da LogP 2.98 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Cc2ccccc2)cc1`
ZINC169818652	0.591	380.5 Da LogP 2.76 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1`
ZINC33759110	0.591	224.3 Da LogP 3.56 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(/C=C/c2ccccc2)cc1`
ZINC346053	0.591	289.3 Da LogP 4.85 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1`
ZINC396612	0.591	230.3 Da LogP 3.54 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Sc2ccccc2)cc1`
ZINC409186	0.591	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1cccc(C(=O)c2ccccc2)c1`
ZINC409394	0.591	226.3 Da LogP 3.17 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(CCc2ccccc2)cc1`
ZINC4299335	0.591	222.2 Da LogP 2.78 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C#Cc2ccccc2)cc1`
ZINC4403618	0.591	226.2 Da LogP 3.80 TPSA 62.0	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccccc2)cc1`
ZINC4802802	0.591	288.3 Da LogP 4.57 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(c2ccccc2)c2ccccc2)cc1`
ZINC5538754	0.591	304.3 Da LogP 3.67 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1`
ZINC60939	0.591	214.2 Da LogP 3.18 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccccc2)cc1`
ZINC4430796	0.586	225.2 Da LogP 2.54 TPSA 47.0	✓ Ro5	✓ Clean	`O=C(CC(=O)c1ccccn1)c1ccccc1`
ZINC254583	0.583	242.2 Da LogP 2.60 TPSA 63.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(OC(=O)c2ccccc2)cc1`
ZINC43214128	0.583	240.3 Da LogP 2.81 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(CC(=O)c2ccccc2)cc1`
ZINC78349	0.583	241.2 Da LogP 2.64 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NC(=O)c2ccccc2)cc1`
ZINC19367002	0.579	204.2 Da LogP -0.98 TPSA 81.1	✓ Ro5	✓ Clean	`CN(CCN(C)CC(=O)O)CC(=O)O`
ZINC4530702	0.579	224.3 Da LogP 3.14 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(CC(=O)c1ccccc1)c1ccccc1`
ZINC96315996	0.579	268.3 Da LogP 2.77 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)/C(=C(\C(=O)O)c1ccccc1)c1ccccc1`

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.