Protein profile

KP13_00112

4-oxalomesaconic acid tautomerase

Genome: KpKP13

Gene: AHE42030.1 galD Structure source: AlphaFold + ColabFold UniProt A0A0H3GV20

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Amino acids 351

Annotations 1

Features 10

PDB binders 3

Druggability 0.814

Overview

Basic information about this protein and its source genome.

Accession: KP13_00112
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42030.1 galD
Status: annotated
Amino acids: 351
Structure source: AlphaFold + ColabFold

GO:0016853 Catalysis of the geometric or structural changes within one molecule. Isomerase is the systematic name for any enzyme of EC class 5.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 49.275
DEG E-value: 1.63e-107
Localization: Cytoplasmic
ColabFold pLDDT: 94.31

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 0.814

Structure A0A0H3GV20

Pocket Pocket 1

P2Rank 0.837

Structure A0A0H3GV20

Pocket Pocket 1

ColabFold model

FPocket 0.782 · Pocket 1

P2Rank 0.837 · 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 GO

Gene Ontology (GO)

GO:0016853 Catalysis of the geometric or structural changes within one molecule. Isomerase is the systematic name for any enzyme of EC class 5.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
1	341	PANTHER	PTHR43709	ACONITATE ISOMERASE-RELATED
1	341	InterPro	IPR007400	PrpF-like
1	159	SUPERFAMILY	SSF54506	Diaminopimelate epimerase-like
1	343	Pfam	PF04303	PrpF protein
1	343	InterPro	IPR007400	PrpF-like
169	320	Gene3D	G3DSA:3.10.310.10	Diaminopimelate Epimerase; Chain A, domain 1
1	168	Gene3D	G3DSA:3.10.310.10	Diaminopimelate Epimerase; Chain A, domain 1
163	347	SUPERFAMILY	SSF54506	Diaminopimelate epimerase-like
1	343	NCBIfam	NF033377	4-oxalomesaconate tautomerase
1	343	InterPro	IPR047687	4-oxalomesaconate tautomerase-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_A0A0H3GV20	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00112	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				0.814

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	10.42	0.56
2	5.04	0.23
3	2.92	0.093
4	1.49	0.021

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				0.782
15				0.461

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				15.07	0.744
2				3.3	0.116

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.

27 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
MLI	5K87	Q8EJW4	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(=O)[O-]`
NQM	6P3H	Q0KJL4	202.1 Da LogP -0.87 TPSA 129.0	✓ Ro5	✓ Clean	`C(/C(=C\C(=O)O)/C(=O)O)C(=O)C(=O)O`
TRC	2PW0	Q8EJW4	176.1 Da LogP -0.36 TPSA 111.9	✓ Ro5	✓ Clean	`C(C(CC(=O)O)C(=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
ZINC13470226	0.591	212.1 Da LogP -0.66 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](CP(=O)(O)O)C(=O)O`
ZINC13470227	0.591	212.1 Da LogP -0.66 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)C[C@H](CP(=O)(O)O)C(=O)O`
ZINC2325813984	0.565	338.3 Da LogP 1.12 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](Cc1ccc(C[C@@H](CC(=O)O)C(=O)O)cc1)…`
ZINC2325813985	0.565	338.3 Da LogP 1.12 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](Cc1ccc(C[C@H](CC(=O)O)C(=O)O)cc1)C…`
ZINC2325813986	0.565	338.3 Da LogP 1.12 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](Cc1ccc(C[C@H](CC(=O)O)C(=O)O)cc1)…`
ZINC1577651	0.556	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O`
ZINC1577652	0.556	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O`
ZINC1577653	0.556	234.2 Da LogP -0.66 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)C[C@H](C(=O)O)[C@H](CC(=O)O)C(=O)O`
ZINC34528313	0.542	206.2 Da LogP 0.44 TPSA 91.7	✓ Ro5	✓ Clean	`CC(=O)SC[C@@H](CC(=O)O)C(=O)O`
ZINC34528314	0.542	206.2 Da LogP 0.44 TPSA 91.7	✓ Ro5	✓ Clean	`CC(=O)SC[C@H](CC(=O)O)C(=O)O`
ZINC4181831	0.524	232.2 Da LogP -0.01 TPSA 129.0	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)C(CC(=O)O)CC(=O)O`
ZINC103601590	0.520	286.4 Da LogP 4.47 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC103601597	0.520	286.4 Da LogP 4.47 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC1603111	0.520	258.4 Da LogP 3.69 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC2027042	0.520	258.4 Da LogP 3.69 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC2566748	0.520	202.2 Da LogP 2.13 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCC[C@@H](CC(=O)O)C(=O)O`
ZINC291740	0.520	208.2 Da LogP 1.40 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)C[C@H](Cc1ccccc1)C(=O)O`
ZINC291743	0.520	208.2 Da LogP 1.40 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](Cc1ccccc1)C(=O)O`
ZINC3199210	0.520	202.2 Da LogP 2.13 TPSA 74.6	✓ Ro5	✓ Clean	`CCCCCC[C@H](CC(=O)O)C(=O)O`
ZINC45068939	0.519	252.2 Da LogP 1.14 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)C[C@H](CC(=O)c1ccc(O)cc1)C(=O)O`
ZINC45068942	0.519	252.2 Da LogP 1.14 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](CC(=O)c1ccc(O)cc1)C(=O)O`
ZINC1690029	0.500	204.2 Da LogP 0.42 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)CCC(CCC(=O)O)C(=O)O`
ZINC3134011	0.500	300.1 Da LogP 2.38 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)C[C@@H](CC(F)(F)C(F)(F)C(F)(F)F)C(=O)O`
ZINC3134012	0.500	300.1 Da LogP 2.38 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)C[C@H](CC(F)(F)C(F)(F)C(F)(F)F)C(=O)O`

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.