Protein profile

KP13_03721

putative flavin-containing monoamine oxidase AofH

Genome: KpKP13

Gene: AHE46562.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GII5

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Amino acids 419

Annotations 1

Features 7

PDB binders 4

Druggability 0.929

Overview

Basic information about this protein and its source genome.

Accession: KP13_03721
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46562.1
Status: annotated
Amino acids: 419
Structure source: AlphaFold + ColabFold

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.

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: CytoplasmicMembrane
ColabFold pLDDT: 94.73

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 0.929

Structure A0A0H3GII5

Pocket Pocket 19

P2Rank 0.998

Structure A0A0H3GII5

Pocket Pocket 1

ColabFold model

FPocket 0.997 · Pocket 3

P2Rank 0.998 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 47 / 4744 genomes with a hit

Normalized 0.01

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

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.

Sequence Features

Domain/signature hits from InterPro and related databases.

7 records

Show feature table

Start	End	DB	Term	Name
1	416	PANTHER	PTHR42923	PROTOPORPHYRINOGEN OXIDASE
1	413	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
1	413	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
1	274	Gene3D	G3DSA:3.50.50.60	-
1	274	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
10	266	Pfam	PF01593	Flavin containing amine oxidoreductase
10	266	InterPro	IPR002937	Amine oxidase

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_A0A0H3GII5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03721	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
19				0.929
1				0.254

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	87.63	0.995
2	2.66	0.078
3	1.54	0.023
4	0.88	0.004

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
3				0.997
28				0.31

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	94.69	0.995
2	3.14	0.106
3	3.11	0.105
4	1.8	0.034
5	1.65	0.027

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.

54 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
CJ8	6F32	Q83X90	232.3 Da LogP -1.24 TPSA 98.7	✓ Ro5	✓ Clean	`CCCNC(=O)[C@@H]([C@H](C(=O)NCCC)O)O`
CJE	6F32	Q83X90	144.2 Da LogP 0.77 TPSA 43.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C)C(=O)C`
CWH	6F7V	G4V2H3	515.7 Da LogP 2.73 TPSA 142.4	1 viol.	✓ Clean	`C[C@@H]1[C@H](O[C@@H]([C@H](C1=O)C)O)C[C@H](CC[…`
OXY	6FJH	G4V2H3	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`O=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
ZINC3014819	0.727	260.3 Da LogP -0.46 TPSA 98.7	✓ Ro5	✓ Clean	`CCCCNC(=O)[C@@H](O)[C@H](O)C(=O)NCCCC`
ZINC3014820	0.727	260.3 Da LogP -0.46 TPSA 98.7	✓ Ro5	✓ Clean	`CCCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCCC`
ZINC3014821	0.727	260.3 Da LogP -0.46 TPSA 98.7	✓ Ro5	✓ Clean	`CCCCNC(=O)[C@@H](O)[C@@H](O)C(=O)NCCCC`
ZINC17147651	0.696	288.4 Da LogP 0.32 TPSA 98.7	✓ Ro5	✓ Clean	`CCCCCNC(=O)[C@@H](O)[C@@H](O)C(=O)NCCCCC`
ZINC4683155	0.696	288.4 Da LogP 0.32 TPSA 98.7	✓ Ro5	✓ Clean	`CCCCCNC(=O)[C@@H](O)[C@H](O)C(=O)NCCCCC`
ZINC4683156	0.696	288.4 Da LogP 0.32 TPSA 98.7	✓ Ro5	✓ Clean	`CCCCCNC(=O)[C@H](O)[C@@H](O)C(=O)NCCCCC`
ZINC12412209	0.682	258.3 Da LogP 0.52 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C(C)=O)[C@H](C(C)=O)C(=O)OCC`
ZINC1866984	0.682	258.3 Da LogP 0.52 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C(C)=O)[C@@H](C(C)=O)C(=O)OCC`
ZINC1866987	0.682	258.3 Da LogP 0.52 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C(C)=O)[C@H](C(C)=O)C(=O)OCC`
ZINC17146403	0.667	286.3 Da LogP 1.16 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C(C)=O)C(C)[C@H](C(C)=O)C(=O)OCC`
ZINC1724541	0.667	286.3 Da LogP 1.16 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C(C)=O)C(C)[C@@H](C(C)=O)C(=O)OCC`
ZINC1724544	0.667	286.3 Da LogP 1.16 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C(C)=O)C(C)[C@H](C(C)=O)C(=O)OCC`
ZINC257357898	0.667	286.3 Da LogP 1.16 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C(C)=O)[C@@H](C)[C@H](C(C)=O)C(=O…`
ZINC33614934	0.667	204.2 Da LogP -2.02 TPSA 98.7	✓ Ro5	✓ Clean	`CCNC(=O)[C@@H](O)[C@@H](O)C(=O)NCC`
ZINC33614936	0.667	204.2 Da LogP -2.02 TPSA 98.7	✓ Ro5	✓ Clean	`CCNC(=O)[C@@H](O)[C@H](O)C(=O)NCC`
ZINC34450774	0.667	200.2 Da LogP 0.98 TPSA 60.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C)C(C(C)=O)C(C)=O`
ZINC34450776	0.667	200.2 Da LogP 0.98 TPSA 60.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C)C(C(C)=O)C(C)=O`
ZINC5472050	0.667	204.2 Da LogP -2.02 TPSA 98.7	✓ Ro5	✓ Clean	`CCNC(=O)[C@H](O)[C@@H](O)C(=O)NCC`
ZINC34346592	0.640	200.2 Da LogP 0.98 TPSA 60.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C(C)=O)[C@@H](C)C(C)=O`
ZINC34346593	0.640	200.2 Da LogP 0.98 TPSA 60.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C(C)=O)[C@@H](C)C(C)=O`
ZINC34346594	0.640	200.2 Da LogP 0.98 TPSA 60.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C(C)=O)[C@H](C)C(C)=O`
ZINC34346595	0.640	200.2 Da LogP 0.98 TPSA 60.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C(C)=O)[C@H](C)C(C)=O`
ZINC12559193	0.636	236.2 Da LogP -4.07 TPSA 139.1	1 viol.	✓ Clean	`O=C(NCCO)[C@@H](O)[C@@H](O)C(=O)NCCO`
ZINC2028078	0.636	236.2 Da LogP -4.07 TPSA 139.1	1 viol.	✓ Clean	`O=C(NCCO)[C@@H](O)[C@H](O)C(=O)NCCO`
ZINC2028082	0.636	236.2 Da LogP -4.07 TPSA 139.1	1 viol.	✓ Clean	`O=C(NCCO)[C@H](O)[C@@H](O)C(=O)NCCO`
ZINC216202722	0.630	237.3 Da LogP -3.05 TPSA 130.2	1 viol.	✓ Clean	`CCCNC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO`
ZINC216202765	0.630	237.3 Da LogP -3.05 TPSA 130.2	1 viol.	✓ Clean	`CCCNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO`
ZINC25625591	0.630	237.3 Da LogP -3.05 TPSA 130.2	1 viol.	✓ Clean	`CCCNC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO`
ZINC4533049	0.630	237.3 Da LogP -3.05 TPSA 130.2	1 viol.	✓ Clean	`CCCNC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO`
ZINC1680006	0.609	202.2 Da LogP 0.32 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)C(C(C)=O)C(=O)OCC`
ZINC1529846	0.600	202.2 Da LogP 0.32 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)C(=O)[C@H](C)C(=O)OCC`
ZINC1529847	0.600	202.2 Da LogP 0.32 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)C(=O)[C@@H](C)C(=O)OCC`
ZINC13400668	0.593	334.4 Da LogP 2.45 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C)C(=O)c1ccc(C(=O)[C@@H](C)C(=O)…`
ZINC4105439	0.593	334.4 Da LogP 2.45 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C)C(=O)c1ccc(C(=O)[C@@H](C)C(=O)O…`
ZINC4105440	0.593	334.4 Da LogP 2.45 TPSA 86.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C)C(=O)c1ccc(C(=O)[C@H](C)C(=O)O…`
ZINC32303005	0.591	202.2 Da LogP 1.38 TPSA 52.6	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C)[C@@H](C)C(=O)OCC`
ZINC33961738	0.591	202.2 Da LogP 1.38 TPSA 52.6	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C)[C@@H](C)C(=O)OCC`
ZINC33961739	0.591	202.2 Da LogP 1.38 TPSA 52.6	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C)[C@H](C)C(=O)OCC`
ZINC100348576	0.556	200.2 Da LogP 0.98 TPSA 60.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C(C)=O)C(=O)C(C)C`
ZINC100348580	0.556	200.2 Da LogP 0.98 TPSA 60.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C(C)=O)C(=O)C(C)C`
ZINC34563544	0.556	216.2 Da LogP 0.71 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)CC(=O)[C@@H](C)C(=O)OCC`
ZINC34563546	0.556	216.2 Da LogP 0.71 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)CC(=O)[C@H](C)C(=O)OCC`
ZINC44125452	0.556	244.3 Da LogP 1.34 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](CC)[C@@H](C(C)=O)C(=O)OCC`
ZINC44125456	0.556	244.3 Da LogP 1.34 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C(C)=O)[C@@H](CC)C(=O)OCC`
ZINC44125460	0.556	244.3 Da LogP 1.34 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](CC)[C@H](C(C)=O)C(=O)OCC`
ZINC44125464	0.556	244.3 Da LogP 1.34 TPSA 69.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](CC)[C@H](C(C)=O)C(=O)OCC`
ZINC1712644	0.545	232.2 Da LogP 0.29 TPSA 78.9	✓ Ro5	✓ Clean	`CCOC(=O)C(C(=O)OCC)C(=O)OCC`
ZINC3861036	0.545	318.3 Da LogP 0.47 TPSA 105.2	✓ Ro5	✓ Clean	`CCOC(=O)C(C(=O)OCC)C(C(=O)OCC)C(=O)OCC`
ZINC1673450	0.542	218.2 Da LogP 0.91 TPSA 61.8	✓ Ro5	✓ Clean	`CCOC(=O)[C@H](C)O[C@@H](C)C(=O)OCC`
ZINC95949862	0.542	258.4 Da LogP 2.66 TPSA 52.6	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H](C(C)C)[C@@H](C(=O)OCC)C(C)C`

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.