Protein profile

KP13_04973

putative enoyl-CoA hydratase paaG

Genome: KpKP13

Gene: paaG AHE44854.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GP10

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Amino acids 262

Annotations 2

Features 12

PDB binders 8

Druggability 0.828

Overview

Basic information about this protein and its source genome.

Accession: KP13_04973
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: paaG AHE44854.1
Status: annotated
Amino acids: 262
Structure source: AlphaFold + ColabFold

GO:0010124 The chemical reactions and pathways resulting in the breakdown of phenylacetate. GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 37.079
Human E-value: 7.35e-07
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 97.13

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 0.828

Structure A0A0H3GP10

Pocket Pocket 3

P2Rank 0.185

Structure A0A0H3GP10

Pocket Pocket 1

ColabFold model

FPocket 0.639 · Pocket 16

P2Rank 0.267 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 58 / 4744 genomes with a hit

Normalized 0.012

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0010124 The chemical reactions and pathways resulting in the breakdown of phenylacetate.
GO:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Sequence Features

Domain/signature hits from InterPro and related databases.

12 records

Show feature table

Start	End	DB	Term	Name
205	262	Gene3D	G3DSA:1.10.12.10	-
205	262	InterPro	IPR014748	Enoyl-CoA hydratase, C-terminal
1	204	FunFam	G3DSA:3.90.226.10:FF:000071	Putative enoyl-CoA hydratase PaaB
1	204	Gene3D	G3DSA:3.90.226.10	-
10	261	Pfam	PF00378	Enoyl-CoA hydratase/isomerase
10	261	InterPro	IPR001753	Enoyl-CoA hydratase/isomerase
5	201	CDD	cd06558	crotonase-like
8	261	PANTHER	PTHR43459	ENOYL-COA HYDRATASE
4	261	SUPERFAMILY	SSF52096	ClpP/crotonase
4	261	InterPro	IPR029045	ClpP/crotonase-like domain superfamily
5	262	NCBIfam	TIGR02280	2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA isomerase PaaG
5	262	InterPro	IPR011968	Phenylacetate degradation probable enoyl-CoA hydratase PaaB

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_A0A0H3GP10	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04973	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				0.828
4				0.739
12				0.36
17				0.223

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	3.95	0.156
2	3.23	0.112
3	1.73	0.031
4	1.53	0.023
5	1.29	0.013

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
16				0.639
2				0.63
4				0.358
8				0.218

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	4.61	0.199
2	2.97	0.096
3	2.24	0.055
4	2.1	0.048

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
BCA	1JXZ	A5JTM5	887.6 Da LogP -0.32 TPSA 383.9	3 viol.	✓ Clean	`CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H](…`
BEZ	3R9T	Q73WL5	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
CAA	1DUB	P14604	851.6 Da LogP -1.36 TPSA 380.7	3 viol.	✓ Clean	`CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P…`
CO8	2DUB	P14604	893.7 Da LogP 1.03 TPSA 363.6	3 viol.	✓ Clean	`CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P…`
COO	2HW5	P30084	835.6 Da LogP -0.76 TPSA 363.6	3 viol.	✓ Clean	`CC=CC(=O)SCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO[P@@](…`
DAK	1EY3	P14604	940.8 Da LogP 0.44 TPSA 366.9	3 viol.	Alert	`CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([…`
HXC	1MJ3	P14604	865.7 Da LogP 0.25 TPSA 363.6	3 viol.	✓ Clean	`CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@…`
MLI	5JBX	Q1D5Y4	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
DWT	P30084	6.74	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`

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
ZINC3269660	0.824	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC2504355	0.778	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC1672966	0.688	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC34057267	0.684	274.3 Da LogP 4.72 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC114185151	0.647	298.2 Da LogP 2.15 TPSA 108.7	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC1590838	0.647	342.4 Da LogP 3.82 TPSA 68.3	✓ Ro5	Alert	`O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1`
ZINC16133932	0.647	474.5 Da LogP 4.88 TPSA 102.4	✓ Ro5	Alert	`O=C(C(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)C(=O)c3cccc…`
ZINC1070912	0.611	286.3 Da LogP 4.15 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1`
ZINC134079	0.611	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1`
ZINC1640789	0.611	374.3 Da LogP 3.55 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc…`
ZINC2146859	0.611	270.2 Da LogP 2.31 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC3147211	0.611	318.3 Da LogP 4.42 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1`
ZINC2539781	0.600	382.1 Da LogP 4.24 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1)C(Br)(Br)C(=O)c1ccccc1`
ZINC100009533	0.591	226.2 Da LogP 3.80 TPSA 62.0	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N\c2ccccc2)cc1`
ZINC12956625	0.591	226.2 Da LogP 3.80 TPSA 62.0	✓ Ro5	Alert	`O=C(O)c1ccc(N=Nc2ccccc2)cc1`
ZINC1601737	0.591	213.2 Da LogP 3.13 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Nc2ccccc2)cc1`
ZINC1689689	0.591	228.3 Da LogP 2.82 TPSA 61.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NNc2ccccc2)cc1`
ZINC1697492	0.591	212.2 Da LogP 2.98 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Cc2ccccc2)cc1`
ZINC169818652	0.591	380.5 Da LogP 2.76 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1`
ZINC33759110	0.591	224.3 Da LogP 3.56 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(/C=C/c2ccccc2)cc1`
ZINC346053	0.591	289.3 Da LogP 4.85 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1`
ZINC396612	0.591	230.3 Da LogP 3.54 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Sc2ccccc2)cc1`
ZINC409186	0.591	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1cccc(C(=O)c2ccccc2)c1`
ZINC409394	0.591	226.3 Da LogP 3.17 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(CCc2ccccc2)cc1`
ZINC4299335	0.591	222.2 Da LogP 2.78 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C#Cc2ccccc2)cc1`
ZINC4403618	0.591	226.2 Da LogP 3.80 TPSA 62.0	✓ Ro5	Alert	`O=C(O)c1ccc(/N=N/c2ccccc2)cc1`
ZINC4802802	0.591	288.3 Da LogP 4.57 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(c2ccccc2)c2ccccc2)cc1`
ZINC5538754	0.591	304.3 Da LogP 3.67 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(O)(c2ccccc2)c2ccccc2)cc1`
ZINC60939	0.591	214.2 Da LogP 3.18 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(Oc2ccccc2)cc1`
ZINC254583	0.583	242.2 Da LogP 2.60 TPSA 63.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(OC(=O)c2ccccc2)cc1`
ZINC43214128	0.583	240.3 Da LogP 2.81 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(CC(=O)c2ccccc2)cc1`
ZINC78349	0.583	241.2 Da LogP 2.64 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(NC(=O)c2ccccc2)cc1`
ZINC1718650	0.579	238.2 Da LogP 2.32 TPSA 51.2	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)C(=O)c1ccccc1`
ZINC4530702	0.579	224.3 Da LogP 3.14 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(CC(=O)c1ccccc1)c1ccccc1`
ZINC96315996	0.579	268.3 Da LogP 2.77 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)/C(=C(\C(=O)O)c1ccccc1)c1ccccc1`
ZINC1496851	0.571	260.2 Da LogP 3.39 TPSA 34.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1)C(F)(F)C(=O)c1ccccc1`
ZINC1602461	0.571	223.5 Da LogP 3.24 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(c1ccccc1)C(Cl)(Cl)Cl`
ZINC1726772	0.571	252.3 Da LogP 3.78 TPSA 34.1	✓ Ro5	✓ Clean	`CC(C)(C(=O)c1ccccc1)C(=O)c1ccccc1`
ZINC207916	0.571	270.2 Da LogP 2.31 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1cccc(C(=O)c2cccc(C(=O)O)c2)c1`
ZINC21298253	0.571	358.3 Da LogP 0.38 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)[C@@](O)(C(=O)c1ccccc1)[C@@](O)(C(=O)O)C(…`
ZINC21298260	0.571	358.3 Da LogP 0.38 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)[C@@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=…`
ZINC21298267	0.571	358.3 Da LogP 0.38 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)[C@](O)(C(=O)c1ccccc1)[C@](O)(C(=O)O)C(=O…`
ZINC3897007	0.571	242.2 Da LogP 2.75 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2cccc(C(=O)O)c2)c1`
ZINC1670917	0.565	228.2 Da LogP 2.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc([C@@H](O)c2ccccc2)cc1`
ZINC2043250	0.565	228.2 Da LogP 2.47 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc([C@H](O)c2ccccc2)cc1`
ZINC289040	0.565	262.3 Da LogP 2.22 TPSA 71.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(S(=O)(=O)c2ccccc2)cc1`
ZINC394370	0.565	270.2 Da LogP 2.31 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2C(=O)O)cc1`
ZINC6624010	0.565	258.3 Da LogP 2.15 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc([C@@H](O)[C@@H](O)c2ccccc2)cc1`
ZINC6624011	0.565	258.3 Da LogP 2.15 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc([C@@H](O)[C@H](O)c2ccccc2)cc1`
ZINC6624012	0.565	258.3 Da LogP 2.15 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc([C@H](O)[C@@H](O)c2ccccc2)cc1`

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.