Protein profile

PA4512

lipopolysaccharide biosynthetic protein LpxO

Genome: NC_002516.2

Gene: PA4512 lpxO1 Structure source: AlphaFold UniProt Q9HVQ9

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Amino acids 299

Annotations 2

Features 19

PDB binders 7

Druggability 0.63

Overview

Basic information about this protein and its source genome.

Accession: PA4512
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA4512 lpxO1
Status: annotated
Amino acids: 299
Structure source: AlphaFold

GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate. GO:0018193 The alteration of an amino acid residue in a peptide.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 32.584
Human E-value: 4.82e-07
Gut microbiome off-target: hit
Essential (DEG): N
Localization: CytoplasmicMembrane

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 0.63

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate.
GO:0018193 The alteration of an amino acid residue in a peptide.

Sequence Features

Domain/signature hits from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
2	298	NCBIfam	NF033391	lipid A hydroxylase LpxO
2	298	InterPro	IPR047694	Lipid A hydroxylase LpxO-like
51	279	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
281	298	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
34	50	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
280	298	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
69	222	Pfam	PF05118	Aspartyl/Asparaginyl beta-hydroxylase
69	222	InterPro	IPR007803	Aspartyl/asparaginy/proline hydroxylase
43	228	Gene3D	G3DSA:2.60.120.330	-
43	228	InterPro	IPR027443	Isopenicillin N synthase-like superfamily
15	18	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
8	269	PANTHER	PTHR46332	ASPARTATE BETA-HYDROXYLASE DOMAIN-CONTAINING PROTEIN 2
98	239	SUPERFAMILY	SSF51197	Clavaminate synthase-like
1	18	Phobius	SIGNAL_PEPTIDE	Signal peptide region
4	18	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
3	14	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
19	33	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
299	299	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	2	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.

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 PA4512	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
3				0.63
1				0.436
9				0.289

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.

60 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
AKG	6YYU	Q12797	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
LMR	5APA	Q12797	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)O)C(=O)O`
OGA	6RK9	Q12797	147.1 Da LogP -1.73 TPSA 103.7	✓ Ro5	✓ Clean	`C(C(=O)O)NC(=O)C(=O)O`
Q1W	6YYY	Q12797	174.2 Da LogP 0.14 TPSA 91.7	✓ Ro5	✓ Clean	`CC(C)(CC(=O)C(=O)O)C(=O)O`
Q1Z	6YYV	Q12797	160.1 Da LogP -0.25 TPSA 91.7	✓ Ro5	✓ Clean	`C[C@H](CC(=O)O)C(=O)C(=O)O`
QA8	6Z6Q	Q12797	174.2 Da LogP 0.14 TPSA 91.7	✓ Ro5	✓ Clean	`CC[C@H](CC(=O)O)C(=O)C(=O)O`
UQK	6Z6R	Q12797	175.1 Da LogP -0.95 TPSA 103.7	✓ Ro5	✓ Clean	`CC(C)(C(=O)O)NC(=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
PD2	Q12797	7.70	167.1 Da LogP 0.48 TPSA 87.5	✓ Ro5	✓ Clean	`c1cnc(cc1C(=O)O)C(=O)O`
CHEMBL5422782	Q12797	7.30	185.1 Da LogP 0.62 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)O)c(F)cn1`
CHEMBL5430087	Q12797	6.96	185.1 Da LogP 0.62 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(C(=O)O)c1F`

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
ZINC15782053	0.690	227.2 Da LogP 2.01 TPSA 67.3	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1ccnc(C(=O)O)c1`
ZINC331417	0.690	227.2 Da LogP 2.01 TPSA 67.3	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(C(=O)c2ccccc2)c1`
ZINC38880695	0.680	244.2 Da LogP 1.54 TPSA 100.4	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccnc(C(=O)O)c2)ccn1`
ZINC56644	0.680	244.2 Da LogP 1.54 TPSA 100.4	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1`
ZINC71773889	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@H](O)C(=O)O`
ZINC71773890	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC71773891	0.667	206.1 Da LogP -1.77 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(C[C@@H](O)C(=O)O)C[C@@H](O)C(=O)O`
ZINC166201325	0.656	223.2 Da LogP 1.74 TPSA 76.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)c1ccnc(C(=O)O)c1`
ZINC26439009	0.655	243.2 Da LogP 2.15 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccnc(C(=O)O)c2)cc1`
ZINC238709670	0.633	220.0 Da LogP 1.68 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(Br)c(F)cn1`
ZINC2525023	0.633	267.0 Da LogP 1.52 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(I)c1F`
ZINC306576899	0.633	267.0 Da LogP 1.52 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1nccc(I)c1F`
ZINC30677675	0.633	220.0 Da LogP 1.68 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(Br)ncc1F`
ZINC90395295	0.633	220.0 Da LogP 1.68 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(Br)c1F`
ZINC390821980	0.625	223.2 Da LogP 1.74 TPSA 76.5	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)c1cc(C(=O)O)ccn1`
ZINC151256	0.607	202.0 Da LogP 1.54 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(Br)ccn1`
ZINC333016	0.607	249.0 Da LogP 1.38 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(I)ccn1`
ZINC3866429	0.607	202.0 Da LogP 1.54 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(Br)c1`
ZINC4352682	0.607	249.0 Da LogP 1.38 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(I)c1`
ZINC34258783	0.600	246.0 Da LogP 1.24 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)O)c(Br)cn1`
ZINC98179696	0.600	246.0 Da LogP 1.24 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(C(=O)O)c1Br`
ZINC118800989	0.594	209.1 Da LogP 1.94 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(F)(F)F)ncc1F`
ZINC15442253	0.594	209.1 Da LogP 1.94 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(C(F)(F)F)c1F`
ZINC263623138	0.594	209.1 Da LogP 1.94 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1nccc(C(F)(F)F)c1F`
ZINC306646780	0.594	213.3 Da LogP 1.46 TPSA 50.2	✓ Ro5	✓ Clean	`C[Si](C)(C)c1ccnc(C(=O)O)c1F`
ZINC47211800	0.594	217.2 Da LogP 2.59 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(-c2ccccc2)c1F`
ZINC35654093	0.586	365.3 Da LogP 2.30 TPSA 150.6	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)ccn3)…`
ZINC47214440	0.586	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1cc(-c2ccncc2)ccn1`
ZINC238646134	0.581	220.0 Da LogP 1.68 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(O)c1cc(F)c(Br)cn1`
ZINC47214422	0.581	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(-c2ccncc2)c1`
ZINC168888549	0.571	284.3 Da LogP -0.35 TPSA 104.6	✓ Ro5	✓ Clean	`O=C(O)c1cc(C(=O)N2CCS(=O)(=O)CC2)ccn1`
ZINC2598993	0.567	203.2 Da LogP 0.03 TPSA 104.6	✓ Ro5	✓ Clean	`O=C(O)c1cc(S(=O)(=O)O)ccn1`
ZINC124644877	0.553	264.3 Da LogP 0.81 TPSA 99.5	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCC[C@@H]1O)c1ccnc(C(=O)O)c1`
ZINC124645116	0.553	264.3 Da LogP 0.81 TPSA 99.5	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCC[C@@H]1O)c1ccnc(C(=O)O)c1`
ZINC124645281	0.553	264.3 Da LogP 0.81 TPSA 99.5	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCC[C@H]1O)c1ccnc(C(=O)O)c1`
ZINC124645494	0.553	264.3 Da LogP 0.81 TPSA 99.5	✓ Ro5	✓ Clean	`O=C(N[C@H]1CCCC[C@H]1O)c1ccnc(C(=O)O)c1`
ZINC136976573	0.553	250.3 Da LogP 0.69 TPSA 88.5	✓ Ro5	✓ Clean	`O=C(NC1CCOCC1)c1ccnc(C(=O)O)c1`
ZINC1708388	0.548	287.3 Da LogP 3.54 TPSA 47.0	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1ccnc(C(=O)c2ccccc2)c1`
ZINC20357742	0.548	200.2 Da LogP 1.84 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(-c2ccccn2)c1`
ZINC2598999	0.548	203.2 Da LogP 0.03 TPSA 104.6	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(S(=O)(=O)O)c1`
ZINC38283909	0.548	214.2 Da LogP 2.15 TPSA 63.1	✓ Ro5	✓ Clean	`Cc1ccnc(-c2cc(C(=O)O)ccn2)c1`
ZINC65347060	0.548	213.2 Da LogP 2.76 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1ccc(-c2ccnc(C(=O)O)c2)cc1`
ZINC74941936	0.548	304.3 Da LogP 1.33 TPSA 118.8	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(OCCOc2cc(C(=O)O)ccn2)c1`
ZINC95763406	0.548	201.6 Da LogP 1.13 TPSA 87.5	✓ Ro5	✓ Clean	`O=C(O)c1cc(Cl)c(C(=O)O)cn1`
ZINC98213921	0.545	207.1 Da LogP 1.68 TPSA 59.4	✓ Ro5	✓ Clean	`O=C(O)c1cc(OC(F)(F)F)ccn1`
ZINC263622765	0.543	207.1 Da LogP 1.52 TPSA 59.4	✓ Ro5	✓ Clean	`O=C(O)c1cc(OC(F)F)c(F)cn1`
ZINC263622882	0.543	207.1 Da LogP 1.52 TPSA 59.4	✓ Ro5	✓ Clean	`O=C(O)c1ccnc(OC(F)F)c1F`
ZINC263624949	0.543	207.1 Da LogP 1.52 TPSA 59.4	✓ Ro5	✓ Clean	`O=C(O)c1nccc(OC(F)F)c1F`
ZINC263424469	0.541	220.2 Da LogP 0.92 TPSA 79.3	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H]1NC(=O)c1cc(C(=O)O)ccn1`
ZINC263424471	0.541	220.2 Da LogP 0.92 TPSA 79.3	✓ Ro5	✓ Clean	`C[C@@H]1C[C@@H]1NC(=O)c1cc(C(=O)O)ccn1`

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.