Protein profile

KP13_31623

2,3-dihydroxybenzoic acid decarboxylase

Genome: KpKP13

Gene: AHE47008.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GH28

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Amino acids 332

Annotations 4

Features 7

PDB binders 9

Druggability 0.556

Overview

Basic information about this protein and its source genome.

Accession: KP13_31623
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE47008.1
Status: annotated
Amino acids: 332
Structure source: AlphaFold + ColabFold

GO:0016831 Catalysis of the nonhydrolytic addition or removal of a carboxyl group to or from a compound. GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0019748 The chemical reactions and pathways resulting in many of the chemical changes of compounds that are not necessarily required for growth and maintenance of cells, and are often unique to a taxon. In multicellular organisms secondary metabolism is generally carried out in specific cell types, and may be useful for the organism as a whole. In unicellular organisms, secondary metabolism is often used for the production of antibiotics or for the utilization and acquisition of unusual nutrients.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 25.09
Human E-value: 1.43e-15
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.72

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 0.556

Structure A0A0H3GH28

Pocket Pocket 2

P2Rank 0.867

Structure A0A0H3GH28

Pocket Pocket 1

ColabFold model

FPocket 0.592 · Pocket 1

P2Rank 0.768 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 10 / 4744 genomes with a hit

Normalized 0.002

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0016831 Catalysis of the nonhydrolytic addition or removal of a carboxyl group to or from a compound.
GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0019748 The chemical reactions and pathways resulting in many of the chemical changes of compounds that are not necessarily required for growth and maintenance of cells, and are often unique to a taxon. In multicellular organisms secondary metabolism is generally carried out in specific cell types, and may be useful for the organism as a whole. In unicellular organisms, secondary metabolism is often used for the production of antibiotics or for the utilization and acquisition of unusual nutrients.

Sequence Features

Domain/signature hits from InterPro and related databases.

7 records

Show feature table

Start	End	DB	Term	Name
2	330	PANTHER	PTHR21240	2-AMINO-3-CARBOXYLMUCONATE-6-SEMIALDEHYDE DECARBOXYLASE
2	330	InterPro	IPR032465	2-amino-3-carboxymuconate-6-semialdehyde decarboxylase
23	331	Pfam	PF04909	Amidohydrolase
23	331	InterPro	IPR006680	Amidohydrolase-related
1	332	Gene3D	G3DSA:3.20.20.140	-
16	331	SUPERFAMILY	SSF51556	Metallo-dependent hydrolases
16	331	InterPro	IPR032466	Metal-dependent hydrolase

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_A0A0H3GH28	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_31623	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
2				0.556
17				0.066
1				0.001
5				0.0

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				25.63	0.867

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				0.592
3				0.466
18				0.4

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	9.72	0.523
2	3.26	0.113
3	2.85	0.089
4	1.7	0.03
5	1.33	0.015

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.

59 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
1DF	4NG3	Q8RJ47	213.1 Da LogP 1.01 TPSA 109.9	✓ Ro5	✓ Clean	`COc1cc(cc(c1O)[N+](=O)[O-])C(=O)O`
1WB	4NI8	Q8RJ47	196.2 Da LogP 1.09 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(cc(c1)C(=O)O)C(=O)O`
23A	2DVX	Q60GU1	138.1 Da LogP 0.91 TPSA 57.5	✓ Ro5	Alert	`c1cc(c(c(c1)O)O)C=O`
38L	4QRO	Q12BV1	155.1 Da LogP 1.01 TPSA 83.6	✓ Ro5	✓ Clean	`c1cc(c(c(c1)O)[N+](=O)[O-])O`
CAQ	7BP1	N1S495	110.1 Da LogP 1.10 TPSA 40.5	✓ Ro5	Alert	`c1ccc(c(c1)O)O`
GRE	2DVU	Q60GU1	154.1 Da LogP 0.80 TPSA 77.8	✓ Ro5	✓ Clean	`c1cc(c(c(c1)O)C(=O)O)O`
GTQ	7BPC	N1S495	154.1 Da LogP 0.80 TPSA 77.8	✓ Ro5	✓ Clean	`c1cc(c(cc1O)C(=O)O)O`
SAL	6JQX	P0CT50	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)O`
VNL	4L6D	Q8RJ47	167.1 Da LogP -0.24 TPSA 69.6	✓ Ro5	✓ Clean	`COc1cc(ccc1O)C(=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
ZINC37011453	1.000	213.1 Da LogP 1.01 TPSA 109.9	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc([N+](=O)[O-])c1O`
ZINC2513856	0.800	210.2 Da LogP 1.18 TPSA 72.8	✓ Ro5	✓ Clean	`COC(=O)c1cc(OC)cc(C(=O)O)c1`
ZINC1635818	0.771	211.2 Da LogP 1.51 TPSA 89.7	✓ Ro5	✓ Clean	`COc1cc(C(C)=O)cc([N+](=O)[O-])c1O`
ZINC43828194	0.750	227.2 Da LogP 1.10 TPSA 98.9	✓ Ro5	✓ Clean	`COC(=O)c1cc(OC)c(O)c([N+](=O)[O-])c1`
ZINC6667014	0.743	227.2 Da LogP 1.31 TPSA 98.9	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc([N+](=O)[O-])c1OC`
ZINC393525	0.731	231.0 Da LogP 2.16 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(Br)cc(C(=O)O)c1`
ZINC91691843	0.731	278.0 Da LogP 2.00 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(I)cc(C(=O)O)c1`
ZINC43386544	0.722	211.2 Da LogP 1.61 TPSA 89.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc([N+](=O)[O-])c1C`
ZINC16125291	0.708	218.0 Da LogP 2.06 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1c(O)cccc1Br`
ZINC169278691	0.703	231.6 Da LogP 1.95 TPSA 89.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc([N+](=O)[O-])c1Cl`
ZINC199784029	0.703	212.2 Da LogP 0.88 TPSA 115.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc([N+](=O)[O-])c1N`
ZINC2055151981	0.703	323.0 Da LogP 1.91 TPSA 89.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc([N+](=O)[O-])c1I`
ZINC38327801	0.696	242.2 Da LogP 2.39 TPSA 74.6	✓ Ro5	✓ Clean	`O=Cc1cccc(-c2cccc(C=O)c2O)c1O`
ZINC2004507	0.688	228.1 Da LogP 0.91 TPSA 143.8	✓ Ro5	✓ Clean	`O=C(O)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1`
ZINC107267830	0.679	202.2 Da LogP 2.33 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc(C(F)F)c1`
ZINC16159041	0.679	220.1 Da LogP 2.41 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc(C(F)(F)F)c1`
ZINC1670022	0.679	258.2 Da LogP 2.03 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)c1cc(O)ccc1O`
ZINC85476716	0.679	236.1 Da LogP 2.29 TPSA 55.8	✓ Ro5	✓ Clean	`COc1cc(OC(F)(F)F)cc(C(=O)O)c1`
ZINC1595860	0.677	316.3 Da LogP 2.48 TPSA 82.1	✓ Ro5	Alert	`COc1cc(C(=O)C(=O)c2ccc(OC)c(OC)c2)ccc1O`
ZINC34572642	0.667	274.2 Da LogP 2.16 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccc(O)c(C(=O)O)c2)ccc1O`
ZINC12411559	0.659	268.3 Da LogP 1.79 TPSA 92.9	✓ Ro5	✓ Clean	`CCN(CC)C(=O)c1cc(OC)c(O)c([N+](=O)[O-])c1`
ZINC77303491	0.659	287.3 Da LogP 2.85 TPSA 89.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O`
ZINC1583337	0.657	242.1 Da LogP 1.21 TPSA 132.8	✓ Ro5	✓ Clean	`COc1c([N+](=O)[O-])cc(C(=O)O)cc1[N+](=O)[O-]`
ZINC103291148	0.656	356.4 Da LogP 3.52 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(C(=O)/C(C)=C(/C)C(=O)c2ccc(O)c(OC)c2)ccc…`
ZINC2559238	0.655	209.2 Da LogP 1.35 TPSA 75.6	✓ Ro5	✓ Clean	`COc1cc(NC(C)=O)cc(C(=O)O)c1`
ZINC47211920	0.655	228.2 Da LogP 3.06 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc(-c2ccccc2)c1`
ZINC65349987	0.655	258.3 Da LogP 3.07 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(OC)cc(C(=O)O)c2)cc1`
ZINC65350662	0.655	272.3 Da LogP 2.76 TPSA 83.8	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc(-c2ccc(C(=O)O)cc2)c1`
ZINC15121898	0.652	346.2 Da LogP 2.27 TPSA 158.4	✓ Ro5	✓ Clean	`O=C(O)c1cc(Oc2cc(C(=O)O)cc(C(=O)O)c2)cc(C(=O)O)…`
ZINC12471629	0.640	201.0 Da LogP 1.97 TPSA 37.3	✓ Ro5	✓ Clean	`O=Cc1cccc(Br)c1O`
ZINC2048532872	0.640	350.3 Da LogP 3.83 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccc(-c3ccc(O)c(C(=O)O)c3)cc2)ccc1O`
ZINC403469	0.640	224.2 Da LogP 1.27 TPSA 61.8	✓ Ro5	✓ Clean	`COC(=O)c1cc(OC)cc(C(=O)OC)c1`
ZINC82374681	0.640	210.2 Da LogP 0.97 TPSA 72.8	✓ Ro5	✓ Clean	`COc1cc(OC)cc(C(=O)C(=O)O)c1`
ZINC95932450	0.640	248.0 Da LogP 1.81 TPSA 37.3	✓ Ro5	✓ Clean	`O=Cc1cccc(I)c1O`
ZINC4343573	0.639	214.1 Da LogP 1.22 TPSA 115.7	✓ Ro5	✓ Clean	`COc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O`
ZINC308929387	0.633	231.2 Da LogP 0.04 TPSA 106.7	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc(S(N)(=O)=O)c1`
ZINC65349492	0.633	242.3 Da LogP 3.37 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc(-c2ccc(C)cc2)c1`
ZINC65350398	0.633	264.2 Da LogP 3.34 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc(-c2cc(F)cc(F)c2)c1`
ZINC65354348	0.633	297.1 Da LogP 4.37 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(C(=O)O)cc(-c2cc(Cl)cc(Cl)c2)c1`
ZINC149139339	0.630	218.2 Da LogP -0.05 TPSA 123.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(O)c1[N+](=O)[O-]`
ZINC63110848	0.630	207.1 Da LogP 2.32 TPSA 63.4	✓ Ro5	✓ Clean	`O=[N+]([O-])c1c(O)cccc1C(F)(F)F`
ZINC2048532699	0.625	482.4 Da LogP 3.76 TPSA 205.0	✓ Ro5	✓ Clean	`O=C(O)c1cc(Oc2cc(C(=O)O)cc(C(=O)O)c2)cc(Oc2cc(C…`
ZINC34566642	0.625	227.2 Da LogP 0.94 TPSA 109.9	✓ Ro5	✓ Clean	`COc1cc(CC(=O)O)cc([N+](=O)[O-])c1O`
ZINC426571571	0.625	253.3 Da LogP 0.77 TPSA 84.9	✓ Ro5	✓ Clean	`COCCNC(=O)c1cc(OC)cc(C(=O)O)c1`
ZINC90525715	0.625	302.3 Da LogP 2.95 TPSA 54.0	✓ Ro5	✓ Clean	`COc1cc(OC)cc(C(=O)c2cc(OC)cc(OC)c2)c1`
ZINC95080312	0.622	248.0 Da LogP 2.07 TPSA 72.6	✓ Ro5	✓ Clean	`COc1cc(Br)cc([N+](=O)[O-])c1O`
ZINC1747330	0.618	362.3 Da LogP 2.13 TPSA 111.5	✓ Ro5	✓ Clean	`COc1cc(C(=O)OCCOC(=O)c2ccc(O)c(OC)c2)ccc1O`
ZINC38237511	0.618	242.3 Da LogP 2.94 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(C(=O)c2ccc(C)cc2)ccc1O`
ZINC154623	0.615	217.0 Da LogP 1.85 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(Br)ccc1O`
ZINC156387	0.615	264.0 Da LogP 1.70 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(I)ccc1O`

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.