Protein profile

PA3415

branched-chain alpha-keto acid dehydrogenase subunit E2

Genome: NC_002516.2

Gene: PA3415 Structure source: AlphaFold UniProt Q9HYJ0

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Amino acids 370

Annotations 2

Features 25

PDB binders 5

Druggability 0.915

Overview

Basic information about this protein and its source genome.

Accession: PA3415
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3415
Status: annotated
Amino acids: 370
Structure source: AlphaFold

2.3.1.-

GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.57
Human E-value: 3.36e-20
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Cytoplasmic

Selected Druggability evidence

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 0.915

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 1 GO

Enzyme Commission (EC)

2.3.1.-

Gene Ontology (GO)

GO:0016746 Catalysis of the transfer of an acyl group from one compound (donor) to another (acceptor).

Sequence Features

Domain/signature hits from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
1	76	ProSiteProfiles	PS50968	Biotinyl/lipoyl domain profile.
1	76	InterPro	IPR000089	Biotin/lipoyl attachment
113	153	FunFam	G3DSA:4.10.320.10:FF:000012	Dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase complex
2	84	SUPERFAMILY	SSF51230	Single hybrid motif
2	84	InterPro	IPR011053	Single hybrid motif
156	368	SUPERFAMILY	SSF52777	CoA-dependent acyltransferases
2	369	PANTHER	PTHR43178	DIHYDROLIPOAMIDE ACETYLTRANSFERASE COMPONENT OF PYRUVATE DEHYDROGENASE COMPLEX
149	369	Gene3D	G3DSA:3.30.559.10	-
149	369	InterPro	IPR023213	Chloramphenicol acetyltransferase-like domain superfamily
3	73	Pfam	PF00364	Biotin-requiring enzyme
3	73	InterPro	IPR000089	Biotin/lipoyl attachment
163	369	Pfam	PF00198	2-oxoacid dehydrogenases acyltransferase (catalytic domain)
163	369	InterPro	IPR001078	2-oxoacid dehydrogenase acyltransferase, catalytic domain
1	81	FunFam	G3DSA:2.40.50.100:FF:000079	Dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase complex
111	148	Gene3D	G3DSA:4.10.320.10	-
111	148	InterPro	IPR036625	E3-binding domain superfamily
4	72	CDD	cd06849	lipoyl_domain
146	368	FunFam	G3DSA:3.30.559.10:FF:000029	Dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase complex
1	84	Gene3D	G3DSA:2.40.50.100	-
112	153	SUPERFAMILY	SSF47005	Peripheral subunit-binding domain of 2-oxo acid dehydrogenase complex
112	153	InterPro	IPR036625	E3-binding domain superfamily
114	149	Pfam	PF02817	e3 binding domain
114	149	InterPro	IPR004167	Peripheral subunit-binding domain
115	152	ProSiteProfiles	PS51826	Peripheral subunit-binding (PSBD) domain profile.
115	152	InterPro	IPR004167	Peripheral subunit-binding domain

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA3415	AlphaFold	—	—	full sequence	—	Viewing

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				0.915
3				0.433

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.

47 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
CAO	1EAC	P10802	783.5 Da LogP -1.39 TPSA 366.8	3 viol.	✓ Clean	`CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([…`
DTT	1EAC	P10802	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
LPM	1EAB	P10802	207.4 Da LogP 1.65 TPSA 43.1	✓ Ro5	✓ Clean	`C(CCC(=O)N)C[C@H](CCS)S`
RDC	2Q8I	P10515	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]2[C@H](O2)\C=C/C=C/C(=O)Cc3c(c(c…`
RED	1Y8N	P10515	208.3 Da LogP 2.25 TPSA 37.3	✓ Ro5	✓ Clean	`C(CCC(=O)O)C[C@H](CCS)S`

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
ZINC100006925	1.000	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C/C(=O)Cc2c(Cl)c(…`
ZINC100013319	1.000	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]2O[C@H]2/C=C/C=C\C(=O)Cc2c(Cl)c(O…`
ZINC100013323	1.000	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@H]1C[C@H]2O[C@H]2/C=C/C=C\C(=O)Cc2c(Cl)c(O)…`
ZINC100152234	1.000	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C/C(=O)Cc2c(Cl)c(…`
ZINC13521629	1.000	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(…`
ZINC2061000778	1.000	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@H]1C[C@@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc…`
ZINC253952046	1.000	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c(O)c…`
ZINC253987424	1.000	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)c…`
ZINC253987427	1.000	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]2O[C@H]2C=CC=CC(=O)Cc2c(Cl)c(O)cc…`
ZINC253987428	1.000	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]2O[C@@H]2C=CC=CC(=O)Cc2c(Cl)c(O)…`
ZINC33838895	1.000	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]2O[C@H]2/C=C\C=C/C(=O)Cc2c(Cl)c(O…`
ZINC45789132	1.000	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]2O[C@@H]2/C=C/C=C\C(=O)Cc2c(Cl)c(…`
ZINC45789135	1.000	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@H]1C[C@H]2O[C@@H]2/C=C/C=C\C(=O)Cc2c(Cl)c(O…`
ZINC5492965	1.000	364.8 Da LogP 2.69 TPSA 96.4	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(…`
ZINC1529363	0.704	208.3 Da LogP 2.25 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCCC[C@H](S)CCS`
ZINC3869601	0.704	208.3 Da LogP 2.25 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CCCC[C@@H](S)CCS`
ZINC12501123	0.566	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC4228234	0.566	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC79671662	0.566	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC79671663	0.566	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC44630074	0.538	217.4 Da LogP 2.91 TPSA 43.1	✓ Ro5	✓ Clean	`NC(=O)CCCCCCCCCCS`
ZINC95910974	0.538	287.5 Da LogP 4.86 TPSA 43.1	✓ Ro5	✓ Clean	`NC(=O)CCCCCCCCCCCCCCCS`
ZINC12360002	0.523	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.523	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.523	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.523	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.523	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.523	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.523	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.523	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.523	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.523	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.523	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC3871401	0.517	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871402	0.517	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3871403	0.517	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871404	0.517	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC4096223	0.517	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC12958381	0.506	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)…`
ZINC13546985	0.506	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](OP(=O)(O)O…`
ZINC1631259	0.506	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)…`
ZINC79090744	0.506	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](OP(=O)(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.