Protein profile

PA5013

branched-chain amino acid aminotransferase

Genome: NC_002516.2

Gene: PA5013 ilvE Structure source: Experimental + AlphaFold UniProt O86428

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Amino acids 307

Annotations 12

Features 17

PDB binders 11

Druggability 0.357

Overview

Basic information about this protein and its source genome.

Accession: PA5013
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA5013 ilvE
Status: annotated
Amino acids: 307
Structure source: Experimental + AlphaFold

2.6.1.42

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0004084 Catalysis of the reaction: a branched-chain amino acid (L-leucine, L-isoleucine and L-valine) + 2-oxoglutarate = L-glutamate + a 2-oxocarboxylate derived from the branched-chain amino acid. GO:0052656 Catalysis of the reaction: L-isoleucine + 2-oxoglutarate = (S)-3-methyl-2-oxopentanoate + L-glutamate. GO:0052654 Catalysis of the reaction:L-leucine + 2-oxoglutarate = 4-methyl-2-oxopentanoate + L-glutamate. GO:0052655 Catalysis of the reaction: L-valine + 2-oxoglutarate = 3-methyl-2-oxobutanoate + L-glutamate. GO:0006532 The chemical reactions and pathways resulting in the formation of aspartate, the anion derived from aspartic acid, 2-aminobutanedioic acid.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 25.984
Human E-value: 5.64e-12
Gut microbiome off-target: hit
Essential (DEG): Y
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 0.357

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 11 GO

Enzyme Commission (EC)

2.6.1.42

Gene Ontology (GO)

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0004084 Catalysis of the reaction: a branched-chain amino acid (L-leucine, L-isoleucine and L-valine) + 2-oxoglutarate = L-glutamate + a 2-oxocarboxylate derived from the branched-chain amino acid.
GO:0052656 Catalysis of the reaction: L-isoleucine + 2-oxoglutarate = (S)-3-methyl-2-oxopentanoate + L-glutamate.
GO:0052654 Catalysis of the reaction:L-leucine + 2-oxoglutarate = 4-methyl-2-oxopentanoate + L-glutamate.
GO:0052655 Catalysis of the reaction: L-valine + 2-oxoglutarate = 3-methyl-2-oxobutanoate + L-glutamate.
GO:0006532 The chemical reactions and pathways resulting in the formation of aspartate, the anion derived from aspartic acid, 2-aminobutanedioic acid.
GO:0009097 OBSOLETE. The chemical reactions and pathways resulting in the formation of isoleucine, (2R*,3R*)-2-amino-3-methylpentanoic acid.
GO:0009098 The chemical reactions and pathways resulting in the formation of L-leucine, 2-amino-4-methylpentanoic acid.
GO:0009099 The chemical reactions and pathways resulting in the formation of valine, 2-amino-3-methylbutanoic acid.
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.
GO:0009081 The chemical reactions and pathways involving amino acids containing a branched carbon skeleton, comprising isoleucine, leucine and valine.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
23	294	CDD	cd01557	BCAT_beta_family
23	294	InterPro	IPR033939	Branched-chain aminotransferase
11	127	FunFam	G3DSA:3.30.470.10:FF:000001	Branched-chain-amino-acid aminotransferase
8	295	PANTHER	PTHR42743	AMINO-ACID AMINOTRANSFERASE
11	306	NCBIfam	TIGR01122	branched-chain-amino-acid transaminase
11	306	InterPro	IPR005785	Branched-chain amino acid aminotransferase I
134	295	Gene3D	G3DSA:3.20.10.10	-
134	295	InterPro	IPR043132	Branched-chain-amino-acid aminotransferase-like, C-terminal
36	267	Pfam	PF01063	Amino-transferase class IV
36	267	InterPro	IPR001544	Aminotransferase class IV
194	222	ProSitePatterns	PS00770	Aminotransferases class-IV signature.
194	222	InterPro	IPR018300	Aminotransferase, class IV, conserved site
1	303	SUPERFAMILY	SSF56752	D-aminoacid aminotransferase-like PLP-dependent enzymes
1	303	InterPro	IPR036038	Aminotransferase-like, PLP-dependent enzymes
138	288	FunFam	G3DSA:3.20.10.10:FF:000001	Branched-chain-amino-acid aminotransferase
4	133	Gene3D	G3DSA:3.30.470.10	-
4	133	InterPro	IPR043131	Branched-chain-amino-acid aminotransferase-like, N-terminal

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

1 + 1

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 6NST	X-ray	2.14 Å	A,B,C,D,E,F	100.0% 1-307	PDBe RCSB PDBj File	Viewing
AlphaFold PA5013	AlphaFold	—	—	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
2				0.357

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	17.54	0.804
2	12.92	0.668
3	3.45	0.125
4	1.92	0.039
5	1.68	0.028

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				0.414

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.

50 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
2ML	1I1L	P0AB80	145.2 Da LogP 0.83 TPSA 63.3	✓ Ro5	✓ Clean	`CC(C)C[C@@](C)(C(=O)O)N`
4MV	1I1M	P0AB80	116.2 Da LogP 1.51 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCC(=O)O`
AKG	5E25	A0A0A7GJ30	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
GBN	2EJ3	Q5SM19	171.2 Da LogP 1.37 TPSA 63.3	✓ Ro5	✓ Clean	`C1CCC(CC1)(CC(=O)O)CN`
GUA	1IYD	P0AB80	132.1 Da LogP 0.33 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)CC(=O)O`
PGU	1IYE	P0AB80	378.3 Da LogP 0.11 TPSA 186.5	1 viol.	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)C(=O…`
PMP	2EJ0	Q5SM19	248.2 Da LogP 0.16 TPSA 125.9	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CN)O`
PPE	2EJ2	Q5SM19	379.3 Da LogP -0.47 TPSA 187.8	1 viol.	✓ Clean	`Cc1c(c(c(c[nH+]1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)…`
PXG	5MR0	O29329	368.3 Da LogP 2.02 TPSA 149.2	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)COP(=O)(O)O)CNc2cccc(c2)C(=O)O)O`
PY5	6THQ	F2L0W0	348.3 Da LogP 1.05 TPSA 149.2	✓ Ro5	✓ Clean	`CCC[C@@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O`
TAM	5MQZ	O29329	163.2 Da LogP -1.17 TPSA 86.7	✓ Ro5	✓ Clean	`C(CO)C(CCO)(CCO)N`

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
ZINC1532708	1.000	248.2 Da LogP 0.16 TPSA 125.9	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(CN)c1O`
ZINC1532705	0.769	249.2 Da LogP 0.20 TPSA 120.1	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(CO)c1O`
ZINC157284	0.739	200.2 Da LogP 1.89 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CC1(CC(=O)O)CCCCC1`
ZINC395014	0.739	214.3 Da LogP 2.28 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CC1(CC(=O)O)CCCCCC1`
ZINC1656021	0.692	233.2 Da LogP 1.01 TPSA 99.9	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(C)c1O`
ZINC75149343	0.679	221.3 Da LogP -0.39 TPSA 97.5	✓ Ro5	✓ Clean	`NCC1(CC(=O)O)CCS(=O)(=O)CC1`
ZINC1532514	0.643	247.1 Da LogP 0.52 TPSA 117.0	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(C=O)c1O`
ZINC1841074	0.636	200.3 Da LogP 3.85 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCCCCCCCC(=O)O`
ZINC2013445	0.636	214.3 Da LogP 4.24 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCCCCCCCCC(=O)O`
ZINC2575042	0.636	228.4 Da LogP 4.63 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCCCCCCCCCC(=O)O`
ZINC2575038	0.625	205.3 Da LogP 0.00 TPSA 86.7	✓ Ro5	✓ Clean	`NC(CCCO)(CCCO)CCCO`
ZINC231485617	0.607	214.3 Da LogP 2.28 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCC1(CC(=O)O)CCCCC1`
ZINC49816868	0.600	214.3 Da LogP 1.08 TPSA 92.4	✓ Ro5	✓ Clean	`NC(=O)NCC1(CC(=O)O)CCCCC1`
ZINC145838685	0.583	200.3 Da LogP 3.70 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCC[C@@H](C)CCCC(=O)O`
ZINC145838882	0.583	200.3 Da LogP 3.70 TPSA 37.3	✓ Ro5	✓ Clean	`CC(C)CCC[C@H](C)CCCC(=O)O`
ZINC35837411	0.567	214.3 Da LogP 1.97 TPSA 63.6	✓ Ro5	✓ Clean	`COC(=O)CC1(CC(=O)O)CCCCC1`
ZINC1857524090	0.560	242.4 Da LogP 3.81 TPSA 54.4	✓ Ro5	✓ Clean	`CC(C)CCCC(=O)CCCCCCC(=O)O`
ZINC12615361	0.548	450.6 Da LogP 3.29 TPSA 115.2	✓ Ro5	✓ Clean	`O=C(O)CC1(CC(=O)N2CCN(C(=O)CC3(CC(=O)O)CCCCC3)C…`
ZINC33799937	0.548	213.3 Da LogP 1.55 TPSA 66.4	✓ Ro5	✓ Clean	`CC(=O)NCC1(CC(=O)O)CCCCC1`
ZINC43413974	0.545	227.3 Da LogP 2.63 TPSA 52.3	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)CC1(CN)CCCCC1`
ZINC2492519	0.542	201.3 Da LogP 2.08 TPSA 40.5	✓ Ro5	✓ Clean	`CC(C)CN(CCC(=O)O)CC(C)C`
ZINC96034572	0.533	200.2 Da LogP 1.58 TPSA 63.6	✓ Ro5	✓ Clean	`COC(=O)CC1(CC(=O)O)CCCC1`
ZINC3306181	0.531	253.3 Da LogP 2.42 TPSA 57.6	✓ Ro5	✓ Clean	`O=C(O)CC1(CC(=O)N2CCCC2)CCCCC1`
ZINC1690029	0.524	204.2 Da LogP 0.42 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)CCC(CCC(=O)O)C(=O)O`
ZINC2088642708	0.524	402.5 Da LogP 3.70 TPSA 127.2	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)OCCCCCCCCCCOC(=O)CCCC(=O)O`
ZINC4760040	0.524	428.6 Da LogP 3.63 TPSA 132.8	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)NCCCCCCCCCCCCNC(=O)CCCC(=O)O`
ZINC1529994	0.523	219.1 Da LogP -0.02 TPSA 118.6	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(N)n1`
ZINC96509633	0.522	228.2 Da LogP 1.89 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCC(CCC(=O)O)C(F)(F)F`
ZINC2114966	0.519	332.2 Da LogP 0.99 TPSA 149.5	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c(/C=N/CCCC(=O)O)c1O`
ZINC43413947	0.515	221.3 Da LogP 2.91 TPSA 42.2	✓ Ro5	✓ Clean	`O=C(O)CC1(Cn2cccc2)CCCCC1`
ZINC35940643	0.514	261.4 Da LogP 3.03 TPSA 52.3	✓ Ro5	✓ Clean	`NCC1(CC(=O)OCc2ccccc2)CCCCC1`
ZINC13213450	0.509	350.3 Da LogP 0.49 TPSA 149.2	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c([C@@H]2N[C@H](C(=O)O)CS2)c…`
ZINC13213453	0.509	350.3 Da LogP 0.49 TPSA 149.2	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c([C@H]2N[C@H](C(=O)O)CS2)c1O`
ZINC13213455	0.509	350.3 Da LogP 0.49 TPSA 149.2	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c([C@@H]2N[C@@H](C(=O)O)CS2)…`
ZINC13213457	0.509	350.3 Da LogP 0.49 TPSA 149.2	✓ Ro5	✓ Clean	`Cc1ncc(COP(=O)(O)O)c([C@H]2N[C@@H](C(=O)O)CS2)c…`
ZINC11864748	0.500	215.3 Da LogP 2.47 TPSA 40.5	✓ Ro5	✓ Clean	`CC(C)CN(CCCC(=O)O)CC(C)C`
ZINC1621884	0.500	221.1 Da LogP 2.56 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)CC1(Br)CCCCC1`
ZINC2512920	0.500	271.4 Da LogP 2.94 TPSA 75.6	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1`
ZINC4784097	0.500	201.3 Da LogP 1.40 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)CCNC(=O)CCCC(=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.