Protein profile

KP13_01038

Chorismate synthase

Genome: KpKP13

Gene: AHE43434.1 aroC Structure source: AlphaFold + ColabFold UniProt A0A0H3GWE8

Export view

Amino acids 361

Annotations 7

Features 23

PDB binders 3

Druggability 0.319

Overview

Basic information about this protein and its source genome.

Accession: KP13_01038
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43434.1 aroC
Status: annotated
Amino acids: 361
Structure source: AlphaFold + ColabFold

4.2.3.5

GO:0004107 Catalysis of the reaction: 5-O-(1-carboxyvinyl)-3-phosphoshikimate = chorismate + phosphate. GO:0009073 The chemical reactions and pathways resulting in the formation of aromatic amino acid family, amino acids with aromatic ring (phenylalanine, tyrosine, tryptophan). GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes. GO:0008652 The chemical reactions and pathways resulting in the formation of amino acids, organic acids containing one or more amino substituents. GO:0009423 The chemical reactions and pathways resulting in the formation of the unsymmetrical ether derived from phosphoenolpyruvate and 5-phosphoshikimic acid formed as an intermediate in the biosynthesis of aromatic amino acids and many other compounds.

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 (%): 90.859
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 94.25

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 0.319

Structure A0A0H3GWE8

Pocket Pocket 1

P2Rank 0.946

Structure A0A0H3GWE8

Pocket Pocket 1

ColabFold model

FPocket 0.446 · Pocket 7

P2Rank 0.94 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 471 / 4744 genomes with a hit

Normalized 0.099

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

4.2.3.5

Gene Ontology (GO)

GO:0004107 Catalysis of the reaction: 5-O-(1-carboxyvinyl)-3-phosphoshikimate = chorismate + phosphate.
GO:0009073 The chemical reactions and pathways resulting in the formation of aromatic amino acid family, amino acids with aromatic ring (phenylalanine, tyrosine, tryptophan).
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
GO:0008652 The chemical reactions and pathways resulting in the formation of amino acids, organic acids containing one or more amino substituents.
GO:0009423 The chemical reactions and pathways resulting in the formation of the unsymmetrical ether derived from phosphoenolpyruvate and 5-phosphoshikimic acid formed as an intermediate in the biosynthesis of aromatic amino acids and many other compounds.

Sequence Features

Domain/signature hits from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
10	345	Pfam	PF01264	Chorismate synthase
10	345	InterPro	IPR000453	Chorismate synthase
10	350	NCBIfam	TIGR00033	chorismate synthase
10	350	InterPro	IPR000453	Chorismate synthase
124	140	ProSitePatterns	PS00788	Chorismate synthase signature 2.
124	140	InterPro	IPR020541	Chorismate synthase, conserved site
4	354	PANTHER	PTHR21085	CHORISMATE SYNTHASE
4	354	InterPro	IPR000453	Chorismate synthase
1	361	FunFam	G3DSA:3.60.150.10:FF:000001	Chorismate synthase
10	343	CDD	cd07304	Chorismate_synthase
10	343	InterPro	IPR000453	Chorismate synthase
10	352	Hamap	MF_00300	Chorismate synthase [aroC].
10	352	InterPro	IPR000453	Chorismate synthase
16	31	ProSitePatterns	PS00787	Chorismate synthase signature 1.
16	31	InterPro	IPR020541	Chorismate synthase, conserved site
1	360	Gene3D	G3DSA:3.60.150.10	Chorismate synthase AroC
1	360	InterPro	IPR035904	Chorismate synthase AroC superfamily
3	360	PIRSF	PIRSF001456	Chorismate_synth
3	360	InterPro	IPR000453	Chorismate synthase
319	335	ProSitePatterns	PS00789	Chorismate synthase signature 3.
319	335	InterPro	IPR020541	Chorismate synthase, conserved site
4	352	SUPERFAMILY	SSF103263	Chorismate synthase, AroC
4	352	InterPro	IPR035904	Chorismate synthase AroC superfamily

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...

Legend High Medium Low

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_A0A0H3GWE8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01038	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				0.319
19				0.225
9				0.217
24				0.211

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	21.57	0.871
2	1.71	0.03
3	1.65	0.027

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
7				0.446

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				19.36	0.838

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.

64 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
EPS	1QXO	P0A2Y6	324.2 Da LogP -0.78 TPSA 170.8	✓ Ro5	✓ Clean	`C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)…`
NCA	2QHF	P9WPY1	122.1 Da LogP 0.18 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)N`
TLA	4O90	D0C7F3	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL335191	P0A2Y6	6.66	356.4 Da LogP 3.99 TPSA 96.2	✓ Ro5	Alert	`CCCCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1`
CHEMBL135231	P0A2Y6	6.50	370.4 Da LogP 4.38 TPSA 96.2	✓ Ro5	Alert	`CCCCCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1`
CHEMBL133135	P0A2Y6	6.35	342.3 Da LogP 3.60 TPSA 96.2	✓ Ro5	Alert	`CCCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1`
CHEMBL135230	P0A2Y6	6.29	328.3 Da LogP 3.21 TPSA 96.2	✓ Ro5	Alert	`CCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1`
CHEMBL132701	P0A2Y6	6.24	342.3 Da LogP 3.45 TPSA 96.2	✓ Ro5	Alert	`CC(C)COc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1`
CHEMBL135541	P0A2Y6	6.19	400.4 Da LogP 3.14 TPSA 122.5	✓ Ro5	Alert	`CCOC(=O)CCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O…`
CHEMBL134100	P0A2Y6	6.10	270.2 Da LogP 2.42 TPSA 87.0	✓ Ro5	Alert	`O=C1/C(=C\c2ccccc2O)Oc2c1ccc(O)c2O`
CHEMBL134761	P0A2Y6	6.10	300.3 Da LogP 2.43 TPSA 96.2	✓ Ro5	Alert	`COc1cccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c1O`
CHEMBL336984	P0A2Y6	6.07	358.3 Da LogP 2.57 TPSA 116.5	✓ Ro5	Alert	`O=C1/C(=C\c2ccc(OCCCCO)cc2O)Oc2c1ccc(O)c2O`
CHEMBL132705	P0A2Y6	6.00	328.3 Da LogP 3.21 TPSA 96.2	✓ Ro5	Alert	`CC(C)Oc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1`
CHEMBL336641	P0A2Y6	6.00	376.4 Da LogP 4.00 TPSA 96.2	✓ Ro5	Alert	`O=C1/C(=C\c2ccc(OCc3ccccc3)cc2O)Oc2c1ccc(O)c2O`

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
ZINC72238401	0.816	272.2 Da LogP 2.85 TPSA 66.8	✓ Ro5	Alert	`O=C1/C(=C/c2ccccc2F)Oc2c1ccc(O)c2O`
ZINC1592410	0.708	212.2 Da LogP 1.54 TPSA 59.9	✓ Ro5	Alert	`O=C(C(=O)c1cccnc1)c1cccnc1`
ZINC12359024	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1549593	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC3581021	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC5783661	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC26461501	0.680	312.3 Da LogP 3.33 TPSA 65.0	✓ Ro5	✓ Clean	`COc1cccc(/C=C2\Oc3c(ccc(O)c3C)C2=O)c1OC`
ZINC26461466	0.673	282.3 Da LogP 3.33 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccccc1/C=C1\Oc2c(ccc(O)c2C)C1=O`
ZINC16718957	0.660	284.3 Da LogP 2.72 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cccc(/C=C2/Oc3cc(O)ccc3C2=O)c1O`
ZINC3870237	0.659	254.1 Da LogP -1.40 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1`
ZINC32501378	0.653	314.3 Da LogP 2.73 TPSA 85.2	✓ Ro5	Alert	`COc1ccc(/C=C2\Oc3c(ccc(O)c3O)C2=O)cc1OC`
ZINC116431	0.636	241.2 Da LogP 1.43 TPSA 85.1	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC(=O)c2cccnc2)cc1`
ZINC14725429	0.634	286.2 Da LogP 2.13 TPSA 107.2	✓ Ro5	Alert	`O=C1/C(=C/c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O`
ZINC72238411	0.628	260.3 Da LogP 2.78 TPSA 66.8	✓ Ro5	Alert	`O=C1/C(=C/c2cccs2)Oc2c1ccc(O)c2O`
ZINC4108033	0.627	284.3 Da LogP 2.72 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cccc(/C=C2\Oc3ccc(O)cc3C2=O)c1O`
ZINC13487310	0.619	272.2 Da LogP 2.85 TPSA 66.8	✓ Ro5	Alert	`O=C1/C(=C/c2ccc(F)cc2)Oc2c1ccc(O)c2O`
ZINC10030294	0.618	241.2 Da LogP 1.43 TPSA 85.1	✓ Ro5	✓ Clean	`NC(=O)c1cccc(NC(=O)c2cccnc2)c1`
ZINC8379324	0.618	284.3 Da LogP 0.53 TPSA 128.2	✓ Ro5	✓ Clean	`NC(=O)c1cc(NC(=O)c2cccnc2)cc(C(N)=O)c1`
ZINC14443221	0.615	238.2 Da LogP 3.01 TPSA 46.5	✓ Ro5	✓ Clean	`O=C1/C(=C/c2ccccc2O)Oc2ccccc21`
ZINC26461460	0.614	270.3 Da LogP 3.46 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1c(O)ccc2c1O/C(=C\c1ccccc1F)C2=O`
ZINC100083979	0.607	226.2 Da LogP 1.93 TPSA 59.9	✓ Ro5	✓ Clean	`O=C(CC(=O)c1cccnc1)c1cccnc1`
ZINC20610608	0.607	355.4 Da LogP 3.09 TPSA 68.2	✓ Ro5	Alert	`COc1cccc(/C=C2\Oc3c(ccc(O)c3CN(C)C)C2=O)c1OC`
ZINC95951757	0.607	240.3 Da LogP 0.50 TPSA 102.5	✓ Ro5	✓ Clean	`N/C(=N\N=C(/N)c1cccnc1)c1cccnc1`
ZINC13653597	0.600	325.4 Da LogP 3.08 TPSA 59.0	✓ Ro5	Alert	`COc1ccccc1/C=C1\Oc2c(ccc(O)c2CN(C)C)C1=O`
ZINC1698713	0.600	272.3 Da LogP 1.49 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(OCCOC(=O)c1cccnc1)c1cccnc1`
ZINC36065966	0.600	325.4 Da LogP 3.08 TPSA 59.0	✓ Ro5	Alert	`COc1ccccc1/C=C1/Oc2c(ccc(O)c2CN(C)C)C1=O`
ZINC72238404	0.600	272.2 Da LogP 2.85 TPSA 66.8	✓ Ro5	Alert	`O=C1/C(=C/c2cccc(F)c2)Oc2c1ccc(O)c2O`
ZINC935987	0.595	254.2 Da LogP 2.71 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1/C(=C\c2ccccc2O)Oc2cc(O)ccc21`
ZINC1560405156	0.588	208.1 Da LogP -1.79 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)/C(O)=C(\O)[C@H](O)[C@H](O)C(=O)O`
ZINC1560405157	0.588	208.1 Da LogP -1.79 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)/C(O)=C(/O)[C@H](O)[C@H](O)C(=O)O`
ZINC138692545	0.586	252.3 Da LogP 1.93 TPSA 72.8	✓ Ro5	✓ Clean	`CCOC(=O)CCCOc1ccc(C=O)c(O)c1`
ZINC20611293	0.586	383.4 Da LogP 3.87 TPSA 68.2	✓ Ro5	Alert	`CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1cccc(OC)c1OC)C2=O`
ZINC20624382	0.579	353.4 Da LogP 3.86 TPSA 59.0	✓ Ro5	Alert	`CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccccc1OC)C2=O`
ZINC85783	0.578	297.3 Da LogP 2.78 TPSA 70.0	✓ Ro5	Alert	`CN(C)c1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)cc1`
ZINC1676033	0.577	298.3 Da LogP 3.03 TPSA 65.0	✓ Ro5	✓ Clean	`COc1cc(/C=C2/Oc3c(OC)cccc3C2=O)ccc1O`
ZINC17302192	0.577	298.3 Da LogP 3.03 TPSA 65.0	✓ Ro5	✓ Clean	`COc1cc(/C=C2\Oc3c(OC)cccc3C2=O)ccc1O`
ZINC100077468	0.567	225.2 Da LogP 2.54 TPSA 47.0	✓ Ro5	✓ Clean	`O=C(CC(=O)c1cccnc1)c1ccccc1`
ZINC20611362	0.567	381.4 Da LogP 3.62 TPSA 68.2	✓ Ro5	Alert	`COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCCC3)C2=O)c1OC`
ZINC20648429	0.567	411.5 Da LogP 4.65 TPSA 68.2	✓ Ro5	Alert	`CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1cccc(OC)c1OC)C2=O`
ZINC101814612	0.563	225.2 Da LogP 2.86 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(/C=C(\O)c1cccnc1)c1ccccc1`
ZINC1997173	0.563	286.3 Da LogP 1.88 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(OCCCOC(=O)c1cccnc1)c1cccnc1`
ZINC13655607	0.559	381.5 Da LogP 4.64 TPSA 59.0	✓ Ro5	Alert	`CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1ccccc1OC)C2=O`
ZINC20624283	0.559	351.4 Da LogP 3.61 TPSA 59.0	✓ Ro5	Alert	`COc1ccccc1/C=C1\Oc2c(ccc(O)c2CN2CCCC2)C1=O`
ZINC489656	0.558	254.2 Da LogP 2.71 TPSA 66.8	✓ Ro5	✓ Clean	`O=C1/C(=C/c2ccccc2O)Oc2ccc(O)cc21`
ZINC20611576	0.557	409.5 Da LogP 4.40 TPSA 68.2	✓ Ro5	Alert	`COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCCCCC3)C2=O)c1OC`

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.