Protein profile

KP13_05242

putative 2-nitropropane dioxygenase

Genome: KpKP13

Gene: AHE44649.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GSR2

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Amino acids 387

Annotations 4

Features 9

PDB binders 5

Druggability 0.732

Overview

Basic information about this protein and its source genome.

Accession: KP13_05242
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44649.1
Status: annotated
Amino acids: 387
Structure source: AlphaFold + ColabFold

GO:0018580 Catalysis of the reaction: ethylnitronate + O2 = acetaldehyde + nitrite. GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate. GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose. GO:0009636 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a toxic stimulus.

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: 91.42

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 0.732

Structure A0A0H3GSR2

Pocket Pocket 1

P2Rank 0.983

Structure A0A0H3GSR2

Pocket Pocket 1

ColabFold model

FPocket 0.961 · Pocket 1

P2Rank 0.969 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 28 / 4744 genomes with a hit

Normalized 0.006

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0018580 Catalysis of the reaction: ethylnitronate + O2 = acetaldehyde + nitrite.
GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate.
GO:0000166 Binding to a nucleotide, any compound consisting of a nucleoside that is esterified with (ortho)phosphate or an oligophosphate at any hydroxyl group on the ribose or deoxyribose.
GO:0009636 Any process that results in a change in state or activity of a cell or an organism (in terms of movement, secretion, enzyme production, gene expression, etc.) as a result of a toxic stimulus.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
31	384	Gene3D	G3DSA:3.20.20.70	Aldolase class I
31	384	InterPro	IPR013785	Aldolase-type TIM barrel
37	385	FunFam	G3DSA:3.20.20.70:FF:000154	Probable nitronate monooxygenase
36	383	PANTHER	PTHR42747	NITRONATE MONOOXYGENASE-RELATED
31	383	SUPERFAMILY	SSF51412	Inosine monophosphate dehydrogenase (IMPDH)
46	320	CDD	cd04730	NPD_like
46	320	InterPro	IPR004136	Nitronate monooxygenase
39	382	Pfam	PF03060	Nitronate monooxygenase
39	382	InterPro	IPR004136	Nitronate monooxygenase

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_A0A0H3GSR2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05242	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				0.732

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	40.34	0.964
2	4.18	0.17
3	4.01	0.16

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				0.961

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	33.53	0.947
2	4.19	0.17
3	2.12	0.049
4	1.07	0.007

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.

70 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
33O	6BKA	Q12723	590.7 Da LogP -0.83 TPSA 151.2	2 viol.	✓ Clean	`C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)O`
N1P	4QIU	A0A0M3KKW2	89.1 Da LogP 0.67 TPSA 43.1	✓ Ro5	✓ Clean	`CCC[N+](=O)[O-]`
NIE	4QIT	A0A0M3KKW1	75.1 Da LogP 0.28 TPSA 43.1	✓ Ro5	✓ Clean	`CC[N+](=O)[O-]`
NIS	2GJN	Q9I4V0	89.1 Da LogP 0.67 TPSA 43.1	✓ Ro5	✓ Clean	`CC(C)[N+](=O)[O-]`
TUI	2Z6J	Q9FBC5	482.5 Da LogP 3.86 TPSA 142.1	✓ Ro5	✓ Clean	`c1ccnc(c1)Sc2cnc(s2)NC(=O)NCc3[nH]cc(n3)c4ccc(c…`

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
CHEMBL244805	Q9FBC5	8.62	487.4 Da LogP 5.16 TPSA 95.6	1 viol.	✓ Clean	`O=C(NCc1ncc(-c2ccc(Br)cc2)[nH]1)Nc1ncc(Sc2ccccn…`
CHEMBL392732	Q9FBC5	8.43	477.4 Da LogP 5.71 TPSA 95.6	1 viol.	✓ Clean	`O=C(NCc1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1)Nc1ncc(Sc2c…`
CHEMBL390211	Q9FBC5	8.35	721.7 Da LogP 7.02 TPSA 138.8	2 viol.	✓ Clean	`Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c…`
CHEMBL390894	Q9FBC5	8.28	487.4 Da LogP 5.16 TPSA 95.6	1 viol.	✓ Clean	`O=C(NCc1ncc(-c2cccc(Br)c2)[nH]1)Nc1ncc(Sc2ccccn…`
CHEMBL175157	Q9FBC5	8.03	671.6 Da LogP 5.87 TPSA 138.8	2 viol.	✓ Clean	`Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c…`
CHEMBL244962	Q9FBC5	7.80	702.7 Da LogP 8.01 TPSA 117.6	2 viol.	✓ Clean	`Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c…`
CHEMBL390895	Q9FBC5	7.54	672.4 Da LogP 7.23 TPSA 104.7	2 viol.	✓ Clean	`Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c…`
CHEMBL242241	Q9FBC5	7.47	504.5 Da LogP -0.47 TPSA 144.9	1 viol.	✓ Clean	`O=C([O-])COc1ccc(-c2cnc(CNC(=O)Nc3ncc(Sc4ccccn4…`
CHEMBL235272	Q9FBC5	7.43	450.5 Da LogP 4.11 TPSA 125.8	✓ Ro5	✓ Clean	`NC(=O)c1ccc(Sc2cnc(NC(=O)NCc3nc(-c4ccccc4)c[nH]…`
CHEMBL237639	Q9FBC5	7.43	407.5 Da LogP 5.01 TPSA 82.7	1 viol.	✓ Clean	`O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccccc2)s1`
CHEMBL244804	Q9FBC5	7.38	408.5 Da LogP 4.40 TPSA 95.6	✓ Ro5	✓ Clean	`O=C(NCc1ncc(-c2ccccc2)[nH]1)Nc1ncc(Sc2ccccn2)s1`
CHEMBL245045	Q9FBC5	7.06	427.5 Da LogP 3.41 TPSA 116.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc(-c4ccccc4)c[nH]…`
CHEMBL235273	Q9FBC5	7.01	451.5 Da LogP 4.70 TPSA 120.0	✓ Ro5	✓ Clean	`O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(Sc2ccc(C(=O)…`
CHEMBL237638	Q9FBC5	6.42	375.5 Da LogP 4.52 TPSA 82.7	✓ Ro5	✓ Clean	`O=C(NCc1nc(-c2ccccc2)c[nH]1)Nc1ncc(-c2ccccc2)s1`
CHEMBL237837	Q9FBC5	6.13	401.5 Da LogP 2.90 TPSA 116.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc4ccccc4[nH]3)sc2…`

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
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC12323660	0.703	432.6 Da LogP 3.45 TPSA 104.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CSCc3nc4ccccc4[nH]3)sc…`
ZINC115086873	0.688	209.2 Da LogP -1.08 TPSA 83.2	✓ Ro5	✓ Clean	`NOCCOCCOCCOCCO`
ZINC137432264	0.688	457.6 Da LogP -0.91 TPSA 129.3	1 viol.	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC146143823	0.688	237.3 Da LogP -1.00 TPSA 83.2	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCO`
ZINC1542984442	0.688	413.5 Da LogP -0.93 TPSA 120.1	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1565503710	0.688	254.3 Da LogP -0.03 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCS`
ZINC1580161	0.688	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	0.688	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1857792028	0.688	430.6 Da LogP 0.04 TPSA 94.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1857792057	0.688	474.6 Da LogP 0.06 TPSA 103.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC230494776	0.688	325.4 Da LogP -0.96 TPSA 101.6	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC38917157	0.688	210.3 Da LogP -0.04 TPSA 47.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCS`
ZINC44076059	0.688	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	0.688	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743	0.688	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860	0.688	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917	0.688	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC77271182	0.688	281.3 Da LogP -0.98 TPSA 92.4	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCO`
ZINC83253921	0.688	369.5 Da LogP -0.95 TPSA 110.9	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC90741446	0.688	386.5 Da LogP 0.02 TPSA 84.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC90741447	0.688	298.4 Da LogP -0.01 TPSA 66.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCS`
ZINC38489475	0.652	469.6 Da LogP 3.43 TPSA 108.0	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)C3CCN(Cc4nc5ccccc5[nH]…`
ZINC144169243	0.647	281.3 Da LogP -1.37 TPSA 89.4	✓ Ro5	✓ Clean	`OCCOCCOCCNCCOCCOCCO`
ZINC205758716	0.647	457.6 Da LogP -1.31 TPSA 126.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCNCCOCCOCCOCCOCCO`
ZINC575441396	0.647	369.5 Da LogP -1.34 TPSA 107.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCNCCOCCOCCOCCO`
ZINC6144072	0.642	446.6 Da LogP 4.09 TPSA 104.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)CCCSc3nc4ccccc4[nH]3)s…`
ZINC1644613	0.611	206.3 Da LogP 0.83 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCO`
ZINC258839852	0.611	276.3 Da LogP 0.61 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCC(F)(F)F`
ZINC8974189	0.610	347.4 Da LogP 3.34 TPSA 88.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Nc3ccccc3)sc2c1`
ZINC97616521	0.607	329.4 Da LogP 1.90 TPSA 91.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cccc(C(=O)NCc2nc3ccccc3[nH]2)c1`
ZINC167715346	0.600	266.3 Da LogP -0.18 TPSA 77.4	✓ Ro5	✓ Clean	`OCCCOCCOCCOCCOCCCO`
ZINC34160867	0.600	222.3 Da LogP -0.20 TPSA 68.2	✓ Ro5	✓ Clean	`OCCCOCCOCCOCCCO`
ZINC69777982	0.593	291.4 Da LogP 2.70 TPSA 74.2	✓ Ro5	✓ Clean	`CC(C)(O)CNC(=O)Nc1ncc(-c2ccccc2)s1`
ZINC2658090	0.591	385.5 Da LogP 3.36 TPSA 91.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Cc3c[nH]c4ccccc34)sc2c1`
ZINC1580159	0.588	210.3 Da LogP -0.26 TPSA 58.9	✓ Ro5	✓ Clean	`OCCOCCSCCOCCO`
ZINC4679732	0.587	372.5 Da LogP 3.74 TPSA 76.1	✓ Ro5	✓ Clean	`C/C(=C\c1ccccc1)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1`
ZINC6700960	0.587	397.5 Da LogP 4.50 TPSA 88.2	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Nc3cccc4ccccc34)sc2c1`
ZINC78603810	0.587	363.8 Da LogP 2.55 TPSA 91.9	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(Cl)c(C(=O)NCc2nc3ccccc3[nH]2)c1`
ZINC72306134	0.586	345.5 Da LogP 3.63 TPSA 78.9	✓ Ro5	✓ Clean	`CNc1nc(CNC(=O)Nc2ncc(-c3ccccc3)s2)cs1`
ZINC13135072	0.585	422.5 Da LogP 4.55 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)s…`
ZINC6648282	0.585	408.5 Da LogP 4.62 TPSA 76.1	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccccc3)sc2c1`
ZINC2886225	0.581	361.4 Da LogP 3.65 TPSA 88.2	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1`

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.