Protein profile

KP13_00657

Quercetin 2,3-dioxygenase

Genome: KpKP13

Gene: AHE42276.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3H451

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Amino acids 231

Annotations 0

Features 18

PDB binders 5

Druggability 0.928

Overview

Basic information about this protein and its source genome.

Accession: KP13_00657
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42276.1
Status: annotated
Amino acids: 231
Structure source: AlphaFold + ColabFold

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 31.765
Human E-value: 2.8e-07
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 97.77

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 0.928

Structure A0A0H3H451

Pocket Pocket 3

P2Rank 0.886

Structure A0A0H3H451

Pocket Pocket 1

ColabFold model

FPocket 0.938 · Pocket 2

P2Rank 0.884 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 124 / 4744 genomes with a hit

Normalized 0.026

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

No GO or EC annotations are currently loaded for this protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
7	119	Pfam	PF02678	Pirin
7	119	InterPro	IPR003829	Pirin, N-terminal domain
17	135	CDD	cd02910	cupin_Yhhw_N
1	231	SUPERFAMILY	SSF51182	RmlC-like cupins
1	231	InterPro	IPR011051	RmlC-like cupin domain superfamily
12	132	FunFam	G3DSA:2.60.120.10:FF:000021	Quercetin 2,3-dioxygenase
2	229	PANTHER	PTHR43212	QUERCETIN 2,3-DIOXYGENASE
2	229	InterPro	IPR012093	Pirin
160	229	CDD	cd20311	cupin_Yhhw_C
1	230	PIRSF	PIRSF006232	Pirin
1	230	InterPro	IPR012093	Pirin
12	132	Gene3D	G3DSA:2.60.120.10	Jelly Rolls
12	132	InterPro	IPR014710	RmlC-like jelly roll fold
133	231	Gene3D	G3DSA:2.60.120.10	Jelly Rolls
133	231	InterPro	IPR014710	RmlC-like jelly roll fold
133	231	FunFam	G3DSA:2.60.120.10:FF:000028	Pirin family protein
143	228	Pfam	PF17954	Quercetinase C-terminal cupin domain
143	228	InterPro	IPR041602	Quercetin 2,3-dioxygenase, C-terminal cupin domain

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_A0A0H3H451	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00657	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
3				0.928

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				17.08	0.795
2				4.12	0.166

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
2				0.938

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	17.84	0.809
2	2.33	0.06
3	0.88	0.004

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.

65 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
3F1	3ACL	O00625	399.5 Da LogP 4.75 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1ccc(cc1)S(=O)(=O)N=[S@](C)c2ccc(cc2)OCc3cccc…`
6JQ	5JCT	O00625	550.7 Da LogP 5.85 TPSA 92.8	2 viol.	✓ Clean	`Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)CCCN4CCCC4)NC…`
FJE	6H1H	O00625	307.7 Da LogP 3.31 TPSA 71.8	✓ Ro5	✓ Clean	`c1cc(c(c(c1N)F)C(=O)c2c[nH]c3c2cc(cn3)Cl)F`
K8M	6N0K	O00625	473.9 Da LogP 5.28 TPSA 62.3	1 viol.	✓ Clean	`c1cc(ccc1NC(=O)[C@@H]2CC(CN(C2)C(=O)c3cc(cc(c3)…`
K8S	6N0J	O00625	444.9 Da LogP 5.34 TPSA 62.6	1 viol.	✓ Clean	`c1cc(cc(c1)C(=O)N2C[C@H](CC(C2)(F)F)C(=O)Nc3ccc…`

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
CHEMBL4099031	O00625	7.75	451.5 Da LogP 5.68 TPSA 80.3	1 viol.	✓ Clean	`Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)CCCO5)ccc…`
CHEMBL4063438	O00625	7.57	451.5 Da LogP 5.43 TPSA 80.3	1 viol.	✓ Clean	`Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)COCC5)ccc…`
CHEMBL4077078	O00625	7.57	451.5 Da LogP 5.68 TPSA 80.3	1 viol.	✓ Clean	`Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCC5)ccc…`
CHEMBL4087666	O00625	7.55	552.6 Da LogP 5.29 TPSA 102.0	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc…`
CHEMBL4088624	O00625	7.52	580.7 Da LogP 6.07 TPSA 102.0	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc…`
CHEMBL4473676	O00625	7.48	614.1 Da LogP 6.08 TPSA 96.0	2 viol.	✓ Clean	`CC(C)(C)N1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6…`
CHEMBL4096048	O00625	7.42	443.5 Da LogP 4.63 TPSA 88.7	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2c(…`
FJH	O00625	7.42	453.5 Da LogP 5.13 TPSA 89.6	1 viol.	✓ Clean	`Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)C)NC(=O)c4ccc…`
CHEMBL1230119	O00625	6.22	399.5 Da LogP 4.75 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)/N=S(\C)c2ccc(OCc3ccccc3)cc2)cc1`
324	O00625	6.17	413.8 Da LogP 3.88 TPSA 91.9	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3…`

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
ZINC39059267	1.000	413.8 Da LogP 3.88 TPSA 91.9	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc2…`
ZINC4321874	1.000	399.5 Da LogP 4.75 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N=[S@@](C)c2ccc(OCc3ccccc3)cc2)…`
ZINC4321875	1.000	399.5 Da LogP 4.75 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N=[S@](C)c2ccc(OCc3ccccc3)cc2)c…`
ZINC72115182	0.814	458.3 Da LogP 3.99 TPSA 91.9	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc2…`
ZINC117786092	0.776	352.1 Da LogP 3.42 TPSA 71.8	✓ Ro5	✓ Clean	`Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F`
ZINC16651288	0.673	388.4 Da LogP 4.27 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccccc1`
ZINC13154277	0.667	293.4 Da LogP 3.17 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)/N=[S@](\C)c2ccccc2)cc1`
ZINC136324	0.667	293.4 Da LogP 3.17 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)/N=[S@@](\C)c2ccccc2)cc1`
ZINC575441167	0.667	391.4 Da LogP 3.99 TPSA 97.6	✓ Ro5	✓ Clean	`Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)c…`
ZINC4520679	0.648	326.4 Da LogP 2.98 TPSA 76.7	✓ Ro5	✓ Clean	`CC(=O)Nc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1C`
ZINC71257365	0.646	415.8 Da LogP 3.73 TPSA 95.1	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(F)c([C@H](O)c2c[nH]c3ncc(Cl)…`
ZINC71257366	0.646	415.8 Da LogP 3.73 TPSA 95.1	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(F)c([C@@H](O)c2c[nH]c3ncc(Cl…`
ZINC4963127	0.644	323.4 Da LogP 3.18 TPSA 55.7	✓ Ro5	✓ Clean	`COc1ccc([S@@](C)=NS(=O)(=O)c2ccc(C)cc2)cc1`
ZINC6022329	0.644	323.4 Da LogP 3.18 TPSA 55.7	✓ Ro5	✓ Clean	`COc1ccc([S@](C)=NS(=O)(=O)c2ccc(C)cc2)cc1`
ZINC25886029	0.643	446.5 Da LogP 3.76 TPSA 131.8	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc(NC(N)=O)cc2)cc1NC(=O)c1ccc2c…`
ZINC44758310	0.643	374.4 Da LogP 4.23 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1ccc2c(c1)OCO2`
ZINC2087917374	0.635	333.4 Da LogP 3.28 TPSA 63.2	✓ Ro5	✓ Clean	`Cc1ccc2cc(C(=O)Nc3ccc4c(c3)CNCCO4)ccc2n1`
ZINC262271	0.635	283.3 Da LogP 3.33 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1C`
ZINC13146946	0.634	307.4 Da LogP 3.48 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(/[S@@](C)=N\S(=O)(=O)c2ccc(C)cc2)cc1`
ZINC13146947	0.634	307.4 Da LogP 3.48 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(/[S@](C)=N\S(=O)(=O)c2ccc(C)cc2)cc1`
ZINC266458	0.623	283.3 Da LogP 3.33 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(C)c(NC(=O)c2ccc3c(c2)OCCO3)c1`
ZINC3360768	0.621	326.4 Da LogP 3.63 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1nc2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2s1`
ZINC4842405	0.621	320.3 Da LogP 3.57 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1ccc2c(NC(=O)c3ccc4c(c3)OCCO4)cccc2n1`
ZINC120410797	0.618	294.3 Da LogP 4.24 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1ccc2cc(C(=O)Nc3cc(F)ccc3C)ccc2n1`
ZINC2325821495	0.617	318.4 Da LogP 3.87 TPSA 51.2	✓ Ro5	✓ Clean	`Cc1cc2cc(C(=O)Nc3ccc4c(c3)COCC4)ccc2cn1`
ZINC27021846	0.617	468.4 Da LogP 4.59 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1NC(=O)c1c…`
ZINC7599071	0.617	378.4 Da LogP 3.86 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccco1`
ZINC36392233	0.613	338.4 Da LogP 3.78 TPSA 67.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)C(C)C)cc1NC(=O)c1ccc2c(c1)CCO2`
ZINC9502953	0.611	326.4 Da LogP 2.38 TPSA 76.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)OCCO3)c1`
ZINC9550354	0.611	313.3 Da LogP 2.72 TPSA 84.9	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)O)cc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC2087916878	0.609	469.5 Da LogP 4.12 TPSA 98.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3ccn(C)c(=O)c3c2)cc1NC(=O)c1c…`
ZINC8060153	0.607	335.4 Da LogP 3.27 TPSA 73.3	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2nc1C`
ZINC158443	0.604	283.3 Da LogP 3.33 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C`
ZINC4841115	0.603	320.3 Da LogP 3.57 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1ccc2cccc(NC(=O)c3ccc4c(c3)OCCO4)c2n1`
ZINC20201314	0.600	270.3 Da LogP 2.41 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cn1`
ZINC20429572	0.600	284.3 Da LogP 2.60 TPSA 73.6	✓ Ro5	✓ Clean	`Cc1ccc(N)cc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC20429581	0.600	284.3 Da LogP 2.60 TPSA 73.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1N`
ZINC7970832	0.600	287.3 Da LogP 3.16 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC7971607	0.600	287.3 Da LogP 3.16 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1F`
ZINC2162896	0.596	354.4 Da LogP 4.34 TPSA 52.6	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)cc1`
ZINC67575	0.593	326.4 Da LogP 3.63 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1nc2cc(NC(=O)c3ccc4c(c3)OCCO4)ccc2s1`
ZINC7801466	0.589	327.3 Da LogP 2.81 TPSA 73.9	✓ Ro5	✓ Clean	`COC(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)OCCO3)c1`
ZINC16649454	0.586	374.4 Da LogP 4.23 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1NC(=O)c1ccccc1`
ZINC19169257	0.582	297.4 Da LogP 3.72 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCCO3)cc1C`
ZINC6947574	0.580	313.3 Da LogP 2.48 TPSA 66.0	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2`
ZINC8940094	0.579	352.4 Da LogP 2.91 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC19939763	0.576	320.3 Da LogP 3.57 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1`
ZINC878086	0.574	269.3 Da LogP 3.02 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC237722684	0.574	297.3 Da LogP 2.88 TPSA 75.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1C(=O)O`
ZINC19169411	0.571	297.4 Da LogP 3.72 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(C)c(NC(=O)c2ccc3c(c2)OCCCO3)c1`

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.