Protein profile

KP13_31524

2,3-dihydroxyphenylpropionate/2, 3-dihydroxicinnamic acid 1,2-dioxygenase

Genome: KpKP13

Gene: AHE44129.1 mhpB Structure source: AlphaFold + ColabFold UniProt A0A1V7HI59

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Amino acids 314

Annotations 8

Features 8

PDB binders 2

Druggability 0.928

Overview

Basic information about this protein and its source genome.

Accession: KP13_31524
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44129.1 mhpB
Status: annotated
Amino acids: 314
Structure source: AlphaFold + ColabFold

1.13.11.16

GO:0019439 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of aromatic compounds, any substance containing an aromatic carbon ring. GO:0006725 OBSOLETE. The chemical reactions and pathways involving aromatic compounds, any organic compound characterized by one or more planar rings, each of which contains conjugated double bonds and delocalized pi electrons, as carried out by individual cells. GO:0047070 Catalysis of the reaction: O2 + 3-(2,3-dihydroxyphenyl)propanoate = 2-hydroxy-6-oxonona-2,4-diene-1,9-dioate. GO:0008198 Binding to a ferrous iron ion, Fe(II). 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. GO:0005506 Binding to an iron (Fe) ion.

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: Unknown
ColabFold pLDDT: 96.82

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 A0A1V7HI59

Pocket Pocket 1

P2Rank 0.742

Structure A0A1V7HI59

Pocket Pocket 1

ColabFold model

FPocket 0.959 · Pocket 1

P2Rank 0.766 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 27 / 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.

1 EC 7 GO

Enzyme Commission (EC)

1.13.11.16

Gene Ontology (GO)

GO:0019439 OBSOLETE. The chemical reactions and pathways resulting in the breakdown of aromatic compounds, any substance containing an aromatic carbon ring.
GO:0006725 OBSOLETE. The chemical reactions and pathways involving aromatic compounds, any organic compound characterized by one or more planar rings, each of which contains conjugated double bonds and delocalized pi electrons, as carried out by individual cells.
GO:0047070 Catalysis of the reaction: O2 + 3-(2,3-dihydroxyphenyl)propanoate = 2-hydroxy-6-oxonona-2,4-diene-1,9-dioate.
GO:0008198 Binding to a ferrous iron ion, Fe(II).
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.
GO:0005506 Binding to an iron (Fe) ion.
GO:0019380 The chemical reactions and pathways resulting in the breakdown of 3-phenylpropionate, the anion of phenylpropanoic acid.

Sequence Features

Domain/signature hits from InterPro and related databases.

8 records

Show feature table

Start	End	DB	Term	Name
1	313	Hamap	MF_01653	2,3-dihydroxyphenylpropionate/2,3-dihydroxicinnamic acid 1,2-dioxygenase [mhpB].
1	313	InterPro	IPR023789	2,3-dihydroxyphenylpropionate/2,3-dihydroxicinnamic acid 1,2-dioxygenase
1	311	CDD	cd07365	MhpB_like
1	311	InterPro	IPR023789	2,3-dihydroxyphenylpropionate/2,3-dihydroxicinnamic acid 1,2-dioxygenase
3	313	Gene3D	G3DSA:3.40.830.10	-
4	306	Pfam	PF02900	Catalytic LigB subunit of aromatic ring-opening dioxygenase
4	306	InterPro	IPR004183	Extradiol ring-cleavage dioxygenase, class III enzyme, subunit B
5	309	SUPERFAMILY	SSF53213	LigB-like

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_A0A1V7HI59	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_31524	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				0.928
3				0.362

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	11.07	0.594
2	3.43	0.124
3	2.4	0.064
4	2.29	0.058

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				0.959
2				0.343
5				0.217

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	11.82	0.627
2	3.61	0.135
3	2.11	0.048
4	2.03	0.045
5	0.9	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.

52 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
DHB	1B4U	P22636	154.1 Da LogP 0.80 TPSA 77.8	✓ Ro5	Alert	`c1cc(c(cc1C(=O)O)O)O`
GDE	3WR9	Q5NTE5	170.1 Da LogP 0.50 TPSA 98.0	✓ Ro5	Alert	`c1c(cc(c(c1O)O)O)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
ZINC148781474	0.727	274.2 Da LogP 2.16 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2O)c(O)c1`
ZINC1675321	0.714	274.2 Da LogP 1.57 TPSA 115.1	✓ Ro5	Alert	`O=C(C(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1`
ZINC12471554	0.640	217.0 Da LogP 1.85 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Br)c(O)c1`
ZINC161925	0.640	264.0 Da LogP 1.69 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(I)c(O)c1`
ZINC2566180	0.640	217.0 Da LogP 1.85 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(O)c(Br)c1`
ZINC330968	0.640	264.0 Da LogP 1.69 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(O)c(I)c1`
ZINC6535079	0.640	204.2 Da LogP 1.95 TPSA 77.8	✓ Ro5	Alert	`O=C(O)c1ccc2cc(O)c(O)cc2c1`
ZINC262158	0.615	214.2 Da LogP 2.33 TPSA 57.5	✓ Ro5	Alert	`O=C(c1ccccc1)c1ccc(O)c(O)c1`
ZINC65350651	0.615	258.2 Da LogP 2.46 TPSA 94.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2O)cc1`
ZINC2572877	0.593	206.1 Da LogP 2.11 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(O)c(C(F)(F)F)c1`
ZINC44559904	0.593	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccccc2)c(O)c1`
ZINC71260675	0.593	206.1 Da LogP 2.11 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(F)(F)F)c(O)c1`
ZINC142873985	0.586	222.1 Da LogP 1.99 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(O)c(OC(F)(F)F)c1`
ZINC21950888	0.571	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(O)c(-c2ccccc2)c1`
ZINC21967846	0.571	217.2 Da LogP -0.26 TPSA 117.7	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cc(C(=O)O)ccc1O`
ZINC65350194	0.571	248.2 Da LogP 2.60 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(F)cc2O)c(O)c1`
ZINC156288	0.565	216.2 Da LogP 2.24 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc2cc(C(=O)O)ccc2c1`
ZINC3983883	0.556	262.2 Da LogP 1.45 TPSA 118.2	✓ Ro5	Alert	`O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O`
ZINC2048532784	0.542	248.2 Da LogP 1.65 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1cc(O)c2cc(C(=O)O)cc(O)c2c1`
ZINC2528279	0.542	216.2 Da LogP 2.24 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc2ccc(C(=O)O)cc2c1`
ZINC2579274	0.542	240.2 Da LogP 2.73 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc2c(c1)-c1ccc(C(=O)O)cc1-2`
ZINC642881183	0.538	350.3 Da LogP 3.83 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2cc(O)c(-c3ccc(C(=O)O)cc3)cc2O)cc1`
ZINC202705328	0.536	334.3 Da LogP 1.52 TPSA 133.5	✓ Ro5	Alert	`O=C(OCCOC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1`
ZINC22005628	0.536	248.7 Da LogP 2.98 TPSA 57.5	✓ Ro5	Alert	`O=C(c1ccc(Cl)cc1)c1ccc(O)c(O)c1`
ZINC77286769	0.536	228.2 Da LogP 2.64 TPSA 57.5	✓ Ro5	Alert	`Cc1ccc(C(=O)c2ccc(O)c(O)c2)cc1`
ZINC142447986	0.533	211.2 Da LogP -0.09 TPSA 106.9	✓ Ro5	Alert	`O=C(O)CNC(=O)c1ccc(O)c(O)c1`
ZINC5664846	0.533	284.2 Da LogP 1.57 TPSA 111.9	✓ Ro5	Alert	`O=C(O)c1ccc2c(c1)C(=O)c1c(O)ccc(O)c1C2=O`
ZINC685964134	0.533	243.1 Da LogP 2.46 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(O)c(/C=C/Br)c1`
ZINC96027101	0.533	223.3 Da LogP 1.62 TPSA 60.8	✓ Ro5	Alert	`CN(C)C(C)(C)C(=O)c1ccc(O)c(O)c1`
ZINC105301	0.520	210.1 Da LogP 0.78 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1`
ZINC2599161	0.520	266.3 Da LogP 3.39 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc2cc3cc(C(=O)O)ccc3cc2c1`
ZINC5046520	0.520	280.0 Da LogP 1.40 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(O)c1cc(O)c(I)c(O)c1`
ZINC56611	0.520	233.0 Da LogP 1.56 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(O)c1cc(O)c(Br)c(O)c1`
ZINC1701223	0.519	302.2 Da LogP 1.73 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(c1ccc(O)c(C(=O)O)c1)c1ccc(O)c(C(=O)O)c1`
ZINC211753720	0.519	235.0 Da LogP 1.99 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(F)c(O)c(Br)c1`
ZINC13334596	0.516	222.2 Da LogP 2.30 TPSA 77.8	✓ Ro5	Alert	`CC(C)=CCc1cc(C(=O)O)cc(O)c1O`
ZINC1602813	0.516	223.3 Da LogP 1.62 TPSA 60.8	✓ Ro5	Alert	`CCN(CC)CC(=O)c1ccc(O)c(O)c1`
ZINC214590290	0.516	205.2 Da LogP 0.67 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-n2cnnc2)c(O)c1`
ZINC214590587	0.516	205.2 Da LogP 0.67 TPSA 88.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc(O)c(-n2cnnc2)c1`
ZINC266927	0.516	231.3 Da LogP 2.50 TPSA 62.5	✓ Ro5	Alert	`Cc1ccc(C)n1-c1cc(C(=O)O)ccc1O`
ZINC266928	0.516	231.3 Da LogP 2.50 TPSA 62.5	✓ Ro5	Alert	`Cc1ccc(C)n1-c1ccc(C(=O)O)cc1O`
ZINC9553364	0.516	488.4 Da LogP 0.70 TPSA 193.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc(O)c(-n2c(=O)c3cc4c(=O)n(-c5cc(C(=O)…`
ZINC95933655	0.516	204.1 Da LogP 1.69 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(OC(F)F)c(O)c1`
ZINC96527995	0.516	202.2 Da LogP 2.55 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1c(O)ccc2cc(C(=O)O)ccc12`
ZINC96027162	0.515	263.3 Da LogP 2.55 TPSA 60.8	✓ Ro5	Alert	`CC(C)(C(=O)c1ccc(O)c(O)c1)N1CCCCC1`
ZINC114059319	0.500	202.1 Da LogP 1.36 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cc(F)c(C(=O)O)c(F)c1`
ZINC1685914	0.500	230.2 Da LogP 1.27 TPSA 61.4	✓ Ro5	Alert	`O=C(C[n+]1ccccc1)c1ccc(O)c(O)c1`
ZINC222780355	0.500	228.2 Da LogP 0.04 TPSA 124.3	✓ Ro5	Alert	`O=C(O)COC(=O)c1cc(O)c(O)c(O)c1`
ZINC37473956	0.500	211.2 Da LogP 1.27 TPSA 95.9	✓ Ro5	✓ Clean	`COC(=O)Nc1ccc(C(=O)O)cc1O`
ZINC57340245	0.500	231.2 Da LogP -0.00 TPSA 103.7	✓ Ro5	✓ Clean	`CNS(=O)(=O)c1cc(C(=O)O)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.