Protein profile

KP13_05597

Primary amine oxidase

Genome: KpKP13

Gene: AHE44863.1 maoA Structure source: AlphaFold + ColabFold UniProt A0A0H3GMJ1

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Amino acids 755

Annotations 7

Features 36

PDB binders 15

Druggability 0.985

Overview

Basic information about this protein and its source genome.

Accession: KP13_05597
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44863.1 maoA
Status: annotated
Amino acids: 755
Structure source: AlphaFold + ColabFold

1.4.3.-

GO:0009308 The chemical reactions and pathways involving any organic compound that is weakly basic in character and contains an amino or a substituted amino group. Amines are called primary, secondary, or tertiary according to whether one, two, or three carbon atoms are attached to the nitrogen atom. GO:0005507 Binding to a copper (Cu) ion. GO:0048038 Binding to a quinone, any member of a class of diketones derivable from aromatic compounds by conversion of two CH groups into CO groups with any necessary rearrangement of double bonds. GO:0008131 Catalysis of the reaction: a primary methyl amine + H2O + O2 = an aldehyde + H2O2 + NH4+. GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria). GO:0006584 The chemical reactions and pathways involving any of a group of physiologically important biogenic amines that possess a catechol (3,4-dihydroxyphenyl) nucleus and are derivatives of 3,4-dihydroxyphenylethylamine.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 27.902
Human E-value: 1.98e-31
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Periplasmic
ColabFold pLDDT: 95.29

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 0.985

Structure A0A0H3GMJ1

Pocket Pocket 15

P2Rank 0.565

Structure A0A0H3GMJ1

Pocket Pocket 1

ColabFold model

FPocket 0.795 · Pocket 10

P2Rank 0.607 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 38 / 4744 genomes with a hit

Normalized 0.008

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)

1.4.3.-

Gene Ontology (GO)

GO:0009308 The chemical reactions and pathways involving any organic compound that is weakly basic in character and contains an amino or a substituted amino group. Amines are called primary, secondary, or tertiary according to whether one, two, or three carbon atoms are attached to the nitrogen atom.
GO:0005507 Binding to a copper (Cu) ion.
GO:0048038 Binding to a quinone, any member of a class of diketones derivable from aromatic compounds by conversion of two CH groups into CO groups with any necessary rearrangement of double bonds.
GO:0008131 Catalysis of the reaction: a primary methyl amine + H2O + O2 = an aldehyde + H2O2 + NH4+.
GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria).
GO:0006584 The chemical reactions and pathways involving any of a group of physiologically important biogenic amines that possess a catechol (3,4-dihydroxyphenyl) nucleus and are derivatives of 3,4-dihydroxyphenylethylamine.

Sequence Features

Domain/signature hits from InterPro and related databases.

36 records

Show feature table

Start	End	DB	Term	Name
25	32	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
13	24	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	30	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
1	12	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
333	751	SUPERFAMILY	SSF49998	Amine oxidase catalytic domain
333	751	InterPro	IPR036460	Copper amine oxidase, catalytic domain superfamily
36	114	Gene3D	G3DSA:3.30.457.10	-
36	114	InterPro	IPR036582	Copper amine oxidase-like, N-terminal domain superfamily
120	751	PANTHER	PTHR10638	COPPER AMINE OXIDASE
120	751	InterPro	IPR000269	Copper amine oxidase
337	750	Pfam	PF01179	Copper amine oxidase, enzyme domain
337	750	InterPro	IPR015798	Copper amine oxidase, catalytic domain
107	218	FunFam	G3DSA:3.10.450.40:FF:000025	Primary amine oxidase
485	498	ProSitePatterns	PS01164	Copper amine oxidase topaquinone signature.
485	498	InterPro	IPR000269	Copper amine oxidase
217	322	Gene3D	G3DSA:3.10.450.40	-
1	32	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
36	115	SUPERFAMILY	SSF55383	Copper amine oxidase, domain N
36	115	InterPro	IPR036582	Copper amine oxidase-like, N-terminal domain superfamily
124	209	Pfam	PF02727	Copper amine oxidase, N2 domain
124	209	InterPro	IPR015800	Copper amine oxidase, N2-terminal
36	110	Pfam	PF07833	Copper amine oxidase N-terminal domain
36	110	InterPro	IPR012854	Copper amine oxidase-like, N-terminal
216	317	Pfam	PF02728	Copper amine oxidase, N3 domain
216	317	InterPro	IPR015802	Copper amine oxidase, N3-terminal
344	751	Gene3D	G3DSA:2.70.98.20	Copper amine oxidase, catalytic domain
344	751	InterPro	IPR036460	Copper amine oxidase, catalytic domain superfamily
116	216	Gene3D	G3DSA:3.10.450.40	-
216	325	SUPERFAMILY	SSF54416	Amine oxidase N-terminal region
216	325	InterPro	IPR016182	Copper amine oxidase, N-terminal
33	755	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
714	727	ProSitePatterns	PS01165	Copper amine oxidase copper-binding site signature.
714	727	InterPro	IPR000269	Copper amine oxidase
122	214	SUPERFAMILY	SSF54416	Amine oxidase N-terminal region
122	214	InterPro	IPR016182	Copper amine oxidase, N-terminal
1	32	Phobius	SIGNAL_PEPTIDE	Signal peptide region

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_A0A0H3GMJ1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05597	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
15				0.985
12				0.46
36				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	5.96	0.293
2	4.67	0.203
3	3.87	0.151
4	2.38	0.063
5	2.16	0.051

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
10				0.795
20				0.309

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	7.0	0.362
2	5.43	0.258
3	4.08	0.164
4	3.38	0.121
5	2.0	0.043

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.

74 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
ABN	4EV5	P12807	107.2 Da LogP 1.15 TPSA 26.0	✓ Ro5	✓ Clean	`c1ccc(cc1)CN`
E9C	6L9C	P46881	211.2 Da LogP -1.17 TPSA 114.5	✓ Ro5	Alert	`C1C(=O)C(=CC(=O)C1=O)C[C@@H](C(=O)O)N`
FOR	4KFE	P12807	30.0 Da LogP -0.18 TPSA 17.1	✓ Ro5	✓ Clean	`C=O`
HDZ	3WA3	P46881	28.0 Da LogP 0.03 TPSA 47.6	✓ Ro5	✓ Clean	`N#N`
HY1	1D6U	P46883	120.2 Da LogP 1.43 TPSA 17.1	✓ Ro5	✓ Clean	`c1ccc(cc1)CC=O`
NEH	4EV2	P12807	45.1 Da LogP -0.03 TPSA 26.0	✓ Ro5	✓ Clean	`CCN`
OXY	3WA2	P46881	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`O=O`
PEA	1D6U	P46883	122.2 Da LogP 0.47 TPSA 27.6	✓ Ro5	✓ Clean	`c1ccc(cc1)CC[NH3+]`
PEL	3X3X	P46881	122.2 Da LogP 1.22 TPSA 20.2	✓ Ro5	✓ Clean	`c1ccc(cc1)CCO`
PEO	4EV5	P12807	34.0 Da LogP 0.02 TPSA 40.5	✓ Ro5	✓ Clean	`OO`
R4A	2CFD	P46881	805.1 Da LogP 7.65 TPSA 31.9	2 viol.	✓ Clean	`CN(C)c1cccc(c1)OCCCCC2=CCN3C4=C5C(=CC=CN5[Ru]36…`
R5A	2CFK	P46881	817.1 Da LogP 6.94 TPSA 31.9	2 viol.	✓ Clean	`CN(C)c1cccc(c1)OCCCCCC2=C3C=CC4=CC=CN5C4=C3N([R…`
R7U	2CFW	P46881	845.2 Da LogP 7.72 TPSA 31.9	2 viol.	✓ Clean	`CN(C)c1cccc(c1)OCCCCCCCC2=C3C=CC4=CC=CN5C4=C3N(…`
R9A	2CG0	P46881	873.2 Da LogP 8.50 TPSA 31.9	2 viol.	✓ Clean	`CN(C)c1cccc(c1)OCCCCCCCCCC2=C3C=CC4=CC=CN5C4=C3…`
XE	2W0Q	P46883	131.3 Da LogP 0.00 TPSA 0.0	✓ Ro5	✓ Clean	`[Xe]`

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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL1089	Q16853	7.70	136.2 Da LogP 0.69 TPSA 38.0	✓ Ro5	✓ Clean	`NNCCc1ccccc1`
CHEMBL1240877	Q16853	6.96	150.2 Da LogP 1.03 TPSA 29.3	✓ Ro5	✓ Clean	`CN(N)CCc1ccccc1`
CHEMBL3919913	Q16853	6.75	276.8 Da LogP 2.35 TPSA 55.1	✓ Ro5	✓ Clean	`Cl.NCC(=O)NCc1cccc(-c2ccccc2)c1`
CHEMBL1241003	Q16853	6.74	164.3 Da LogP 1.42 TPSA 29.3	✓ Ro5	✓ Clean	`CCN(N)CCc1ccccc1`
CHEMBL1241069	Q16853	6.62	164.3 Da LogP 1.42 TPSA 29.3	✓ Ro5	✓ Clean	`CN(N)CCCc1ccccc1`
CHEMBL1241379	Q16853	6.57	136.2 Da LogP 0.99 TPSA 29.3	✓ Ro5	✓ Clean	`CN(N)Cc1ccccc1`
CHEMBL3990105	Q9TTK6	6.43	240.3 Da LogP 1.93 TPSA 55.1	✓ Ro5	✓ Clean	`NCC(=O)NCc1cccc(-c2ccccc2)c1`
CHEMBL1241067	Q16853	6.36	192.3 Da LogP 2.06 TPSA 29.3	✓ Ro5	✓ Clean	`CC(C)CN(N)CCc1ccccc1`
CHEMBL3961247	Q9TTK6	6.30	173.3 Da LogP 2.29 TPSA 26.0	✓ Ro5	✓ Clean	`NCC=C=CCCc1ccccc1`

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
ZINC38072395	0.684	259.4 Da LogP 4.48 TPSA 26.0	✓ Ro5	✓ Clean	`NCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC42419086	0.649	243.1 Da LogP 1.02 TPSA 55.1	✓ Ro5	✓ Clean	`NCC(=O)NCc1cccc(Br)c1`
ZINC37870845	0.639	221.3 Da LogP -0.62 TPSA 84.2	✓ Ro5	✓ Clean	`NCC(=O)NCC(=O)NCc1ccccc1`
ZINC20357643	0.625	212.2 Da LogP 3.22 TPSA 26.3	✓ Ro5	✓ Clean	`O=CCc1ccc(Oc2ccccc2)cc1`
ZINC52943184	0.625	209.2 Da LogP 0.17 TPSA 98.3	✓ Ro5	✓ Clean	`NCC(=O)NCc1cccc([N+](=O)[O-])c1`
ZINC34544406	0.615	226.3 Da LogP 3.01 TPSA 26.3	✓ Ro5	✓ Clean	`O=CCc1ccc(OCc2ccccc2)cc1`
ZINC2382315901	0.613	270.4 Da LogP 1.85 TPSA 62.1	✓ Ro5	✓ Clean	`NNCCc1ccccc1NNCCc1ccccc1`
ZINC19269027	0.600	215.1 Da LogP 1.45 TPSA 38.0	✓ Ro5	✓ Clean	`NNCCc1ccc(Br)cc1`
ZINC19486498	0.600	232.2 Da LogP 1.28 TPSA 55.1	✓ Ro5	✓ Clean	`NCC(=O)NCc1cccc(C(F)(F)F)c1`
ZINC409791	0.600	284.4 Da LogP 2.93 TPSA 40.5	✓ Ro5	✓ Clean	`OCCc1ccc(CCCc2ccc(CCO)cc2)cc1`
ZINC5114045	0.600	211.2 Da LogP -0.69 TPSA 117.7	✓ Ro5	Alert	`N[C@@H](CC1=CC(=O)C(=O)C=C1O)C(=O)O`
ZINC694778	0.600	372.5 Da LogP 3.40 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)NCc1cccc(CNC(=O)Cc2ccccc2)c1`
ZINC35719996	0.591	215.3 Da LogP 3.30 TPSA 26.0	✓ Ro5	✓ Clean	`NCc1ccc(Sc2ccccc2)cc1`
ZINC90624709	0.585	317.4 Da LogP 3.92 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(Cc1ccc(-c2ccccc2)cc1)NCc1cccc(O)c1`
ZINC19261613	0.583	227.3 Da LogP 2.86 TPSA 35.2	✓ Ro5	✓ Clean	`NCc1cccc(COCc2ccccc2)c1`
ZINC2524597	0.583	213.3 Da LogP 2.72 TPSA 35.2	✓ Ro5	✓ Clean	`NCc1ccc(OCc2ccccc2)cc1`
ZINC88243073	0.583	234.4 Da LogP 2.53 TPSA 29.3	✓ Ro5	✓ Clean	`CC(C)C[C@H](N)CN(C)CCc1ccccc1`
ZINC88243074	0.583	234.4 Da LogP 2.53 TPSA 29.3	✓ Ro5	✓ Clean	`CC(C)C[C@@H](N)CN(C)CCc1ccccc1`
ZINC1875373373	0.571	253.3 Da LogP 2.37 TPSA 41.6	✓ Ro5	✓ Clean	`O=C(NCc1cccc(-c2ccccc2)c1)[C@@H]1CO1`
ZINC1875373374	0.571	253.3 Da LogP 2.37 TPSA 41.6	✓ Ro5	✓ Clean	`O=C(NCc1cccc(-c2ccccc2)c1)[C@H]1CO1`
ZINC32581997	0.571	240.3 Da LogP 2.77 TPSA 42.0	✓ Ro5	✓ Clean	`CCC(=O)NCc1cccc(-c2ccncc2)c1`
ZINC50040300	0.571	215.1 Da LogP 1.45 TPSA 38.0	✓ Ro5	✓ Clean	`NNCCc1cccc(Br)c1`
ZINC83852840	0.571	220.4 Da LogP 2.14 TPSA 29.3	✓ Ro5	✓ Clean	`CC(C)[C@H](N)CN(C)CCc1ccccc1`
ZINC83852841	0.571	220.4 Da LogP 2.14 TPSA 29.3	✓ Ro5	✓ Clean	`CC(C)[C@@H](N)CN(C)CCc1ccccc1`
ZINC3438522	0.568	301.4 Da LogP 4.21 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(Cc1ccc(-c2ccccc2)cc1)NCc1ccccc1`
ZINC97757833	0.565	294.4 Da LogP 2.97 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(C[C@@H]1CCNC1)NCc1cccc(-c2ccccc2)c1`
ZINC97757834	0.565	294.4 Da LogP 2.97 TPSA 41.1	✓ Ro5	✓ Clean	`O=C(C[C@H]1CCNC1)NCc1cccc(-c2ccccc2)c1`
ZINC77325824	0.561	316.4 Da LogP 3.74 TPSA 55.1	✓ Ro5	✓ Clean	`NC(=O)c1cccc(CNCc2cccc(-c3ccccc3)c2)c1`
ZINC1574115	0.556	226.3 Da LogP 2.19 TPSA 52.0	✓ Ro5	✓ Clean	`NCc1ccc(Cc2ccc(CN)cc2)cc1`
ZINC34189702	0.556	214.3 Da LogP 3.01 TPSA 29.5	✓ Ro5	✓ Clean	`OCCc1cccc(Oc2ccccc2)c1`
ZINC43875619	0.556	212.2 Da LogP 3.22 TPSA 26.3	✓ Ro5	✓ Clean	`O=CCc1cccc(Oc2ccccc2)c1`
ZINC5763419	0.556	212.3 Da LogP 2.27 TPSA 52.0	✓ Ro5	✓ Clean	`NCc1ccc(-c2ccc(CN)cc2)cc1`
ZINC91755660	0.553	323.4 Da LogP 1.52 TPSA 78.5	✓ Ro5	✓ Clean	`O=C(CN1C(=O)CNC1=O)NCc1cccc(-c2ccccc2)c1`
ZINC1164584	0.553	400.5 Da LogP 4.18 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)NCc1cccc(CNC(=O)CCc2ccccc2)c1`
ZINC1176481	0.550	404.5 Da LogP 3.08 TPSA 76.7	✓ Ro5	✓ Clean	`O=C(COc1ccccc1)NCc1cccc(CNC(=O)COc2ccccc2)c1`
ZINC2836318	0.550	436.6 Da LogP 4.50 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(CSc1ccccc1)NCc1cccc(CNC(=O)CSc2ccccc2)c1`
ZINC167004	0.545	201.1 Da LogP 1.98 TPSA 20.2	✓ Ro5	✓ Clean	`OCCc1ccc(Br)cc1`
ZINC19633944	0.545	234.4 Da LogP 2.50 TPSA 6.5	✓ Ro5	✓ Clean	`CCN(CCCc1ccccc1)CCN(C)C`
ZINC33756134	0.545	248.1 Da LogP 1.83 TPSA 20.2	✓ Ro5	✓ Clean	`OCCc1ccc(I)cc1`
ZINC388032	0.545	233.1 Da LogP 1.75 TPSA 26.0	✓ Ro5	✓ Clean	`NCc1cccc(I)c1`
ZINC40448470	0.545	246.0 Da LogP 2.03 TPSA 17.1	✓ Ro5	✓ Clean	`O=CCc1ccc(I)cc1`
ZINC46087423	0.545	207.3 Da LogP 2.20 TPSA 12.5	✓ Ro5	✓ Clean	`COCCN(C)CCCc1ccccc1`
ZINC89678026	0.545	297.4 Da LogP 1.95 TPSA 84.2	✓ Ro5	✓ Clean	`Cc1cccc(-c2cccc(CNC(=O)CNC(N)=O)c2)c1`
ZINC97551288	0.543	295.4 Da LogP 3.40 TPSA 38.3	✓ Ro5	✓ Clean	`COCC1(C(=O)NCc2cccc(-c3ccccc3)c2)CC1`
ZINC169621139	0.543	297.4 Da LogP 2.65 TPSA 67.2	✓ Ro5	✓ Clean	`NNCCc1ccc(NC(=O)CCCc2ccccc2)cc1`
ZINC11945494	0.542	213.3 Da LogP 2.72 TPSA 35.2	✓ Ro5	✓ Clean	`NCc1ccc(COc2ccccc2)cc1`
ZINC1494952	0.542	211.3 Da LogP 2.38 TPSA 43.1	✓ Ro5	✓ Clean	`NCc1ccc(C(=O)c2ccccc2)cc1`
ZINC82048495	0.542	247.3 Da LogP 1.98 TPSA 60.2	✓ Ro5	✓ Clean	`NCc1ccc(S(=O)(=O)c2ccccc2)cc1`
ZINC88243046	0.541	234.4 Da LogP 2.53 TPSA 29.3	✓ Ro5	✓ Clean	`CC[C@H](C)[C@H](N)CN(C)CCc1ccccc1`
ZINC88243048	0.541	234.4 Da LogP 2.53 TPSA 29.3	✓ Ro5	✓ Clean	`CC[C@H](C)[C@@H](N)CN(C)CCc1ccccc1`

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.