Protein profile

PA1609

3-oxoacyl-ACP synthase

Genome: NC_002516.2

Gene: PA1609 fabB Structure source: AlphaFold UniProt Q9I3B2

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Amino acids 405

Annotations 6

Features 29

PDB binders 17

Druggability 0.683

Overview

Basic information about this protein and its source genome.

Accession: PA1609
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA1609 fabB
Status: annotated
Amino acids: 405
Structure source: AlphaFold

2.3.1.41

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0004315 Catalysis of the reaction: acyl-[acyl-carrier protein] + malonyl-[acyl-carrier protein] = 3-oxoacyl-[acyl-carrier protein] + CO2 + [acyl-carrier protein]. GO:0006633 The chemical reactions and pathways resulting in the formation of a fatty acid, any of the aliphatic monocarboxylic acids that can be liberated by hydrolysis from naturally occurring fats and oils. Fatty acids are predominantly straight-chain acids of 4 to 24 carbon atoms, which may be saturated or unsaturated; branched fatty acids and hydroxy fatty acids also occur, and very long chain acids of over 30 carbons are found in waxes. GO:0006636 The chemical reactions and pathways resulting in the formation of an unsaturated fatty acid, any fatty acid containing one or more double bonds between carbon atoms. 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 (%): 35.142
Human E-value: 7.580000000000001e-64
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 0.683

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MRRVVITGLGIVSCLGNDKDTVSANLRAGRPGIRFNPSYAEMGLRSHVSGSVDLNLEELIDRKVFRFMGDAAAYAYLAMEQAIKDSGLTPEQISNPRTGLIAGSGGASTLNQMEAIDTLREKGVKRIGPYRVTRTMGSTVSACLATPFQIKGVNYSISSACATSAHCIGQAMEQIQLGKQDVVFAGGGEEEHWSQSCLFDAMGALSTQYNETPEKASRAYDAKRDGFVIAGGGGMVVVEGLEHALKRGAKIYAEIVGYGATSDGYDMVAPSGEGAIRCMQQALATVDAPIDYLNTHGTSTPVGDVAEIRGVREVFGDKAPAISSTKSLSGHSLGAAGVHEAIYCLLMMEGGFIAGSANIDELDPEVADLPILRETRENAKLDTVMSNSFGFGGTNATLVLKRWQG

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

2.3.1.41

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:0004315 Catalysis of the reaction: acyl-[acyl-carrier protein] + malonyl-[acyl-carrier protein] = 3-oxoacyl-[acyl-carrier protein] + CO2 + [acyl-carrier protein].
GO:0006633 The chemical reactions and pathways resulting in the formation of a fatty acid, any of the aliphatic monocarboxylic acids that can be liberated by hydrolysis from naturally occurring fats and oils. Fatty acids are predominantly straight-chain acids of 4 to 24 carbon atoms, which may be saturated or unsaturated; branched fatty acids and hydroxy fatty acids also occur, and very long chain acids of over 30 carbons are found in waxes.
GO:0006636 The chemical reactions and pathways resulting in the formation of an unsaturated fatty acid, any fatty acid containing one or more double bonds between carbon atoms.
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.

29 records

Show feature table

Start	End	DB	Term	Name
213	403	SUPERFAMILY	SSF53901	Thiolase-like
213	403	InterPro	IPR016039	Thiolase-like
2	400	CDD	cd00834	KAS_I_II
2	400	InterPro	IPR000794	Beta-ketoacyl synthase
6	257	Gene3D	G3DSA:3.40.47.10	-
6	257	InterPro	IPR016039	Thiolase-like
4	12	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
258	404	FunFam	G3DSA:3.40.47.10:FF:000005	3-oxoacyl-[acyl-carrier-protein] synthase I
1	401	PANTHER	PTHR11712	POLYKETIDE SYNTHASE-RELATED
1	401	InterPro	IPR000794	Beta-ketoacyl synthase
152	168	ProSitePatterns	PS00606	Ketosynthase family 3 (KS3) active site signature.
152	168	InterPro	IPR018201	Beta-ketoacyl synthase, active site
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
17	405	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
4	405	SMART	SM00825	Beta-ketoacyl synthase
4	405	InterPro	IPR020841	Polyketide synthase, beta-ketoacyl synthase domain
6	257	FunFam	G3DSA:3.40.47.10:FF:000006	3-oxoacyl-[acyl-carrier-protein] synthase I
1	16	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	251	SUPERFAMILY	SSF53901	Thiolase-like
1	251	InterPro	IPR016039	Thiolase-like
1	402	ProSiteProfiles	PS52004	Ketosynthase family 3 (KS3) domain profile.
1	402	InterPro	IPR020841	Polyketide synthase, beta-ketoacyl synthase domain
258	404	Gene3D	G3DSA:3.40.47.10	-
258	404	InterPro	IPR016039	Thiolase-like
1	244	Pfam	PF00109	Beta-ketoacyl synthase, N-terminal domain
1	244	InterPro	IPR014030	Beta-ketoacyl synthase, N-terminal
252	359	Pfam	PF02801	Beta-ketoacyl synthase, C-terminal domain
252	359	InterPro	IPR014031	Beta-ketoacyl synthase, C-terminal
13	16	Phobius	SIGNAL_PEPTIDE_C_REGION	C-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.

Loading 3D structure...

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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 PA1609	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				0.683
2				0.572

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.

67 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
07K	3U0E	Q2YQQ9	158.2 Da LogP 2.13 TPSA 38.9	✓ Ro5	✓ Clean	`Cc1cccc2c1nccc2N`
07L	3U0F	Q2YQQ9	162.1 Da LogP 1.50 TPSA 50.4	✓ Ro5	✓ Clean	`c1cc2c(cc1O)OC(=O)C=C2`
1LR	4JPF	G3XDA2	257.2 Da LogP 2.34 TPSA 86.6	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)Nc2cccc(c2O)C(=O)O`
1X9	4LS7	O34340	223.3 Da LogP 1.11 TPSA 72.7	✓ Ro5	✓ Clean	`C/C=C/C/C=C/CCC(=O)[C@@H]1[C@@H](O1)C(=O)N`
1XG	4LS8	O34340	225.3 Da LogP 1.09 TPSA 80.4	✓ Ro5	✓ Clean	`C/C=C/C/C=C/CCC(=O)[C@@H](CC(=O)N)O`
3MQ	3MQD	Q2YQQ9	181.2 Da LogP 1.90 TPSA 46.3	✓ Ro5	✓ Clean	`c1cc(sc1)c2cc(no2)CO`
6W5	5KOF	P0A953	395.3 Da LogP -1.59 TPSA 174.3	1 viol.	✓ Clean	`CC(C)(COP(=O)(O)O)[C@@H](C(=O)NCCC(=O)NCCNC(=O)…`
CER	1FJ8	P0A953	225.3 Da LogP 1.09 TPSA 80.4	✓ Ro5	✓ Clean	`C\C=C\C\C=C\CCC(=O)[C@H](CC(=O)N)O`
DAO	1EK4	P0A953	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
DKA	1F91	P0A953	172.3 Da LogP 3.21 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)O`
MRJ	6OKC	P0A953	523.6 Da LogP 2.14 TPSA 174.3	2 viol.	✓ Clean	`CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)…`
N32	4JV3	Q2YQQ9	425.5 Da LogP 4.02 TPSA 123.9	✓ Ro5	✓ Clean	`C[C@@]1([C@@H]2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CC…`
NH4	2BUH	P0A953	18.0 Da LogP 0.38 TPSA 36.5	✓ Ro5	✓ Clean	`[NH4+]`
OCA	2BUI	P0A953	144.2 Da LogP 2.43 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCC(=O)O`
TL5	2AQ7	P0A953	224.3 Da LogP 3.37 TPSA 37.3	✓ Ro5	✓ Clean	`C\C=C\C(=C\[C@@]1(C(=C(C(=O)S1)C)O)C)\C`
TL6	2AQB	P0A953	196.3 Da LogP 2.59 TPSA 37.3	✓ Ro5	✓ Clean	`CC1=C([C@@](SC1=O)(C)\C=C\C=C)O`
TLM	1FJ4	P0A953	210.3 Da LogP 2.98 TPSA 37.3	✓ Ro5	✓ Clean	`CC1=C([C@@](SC1=O)(C)\C=C(/C)\C=C)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).

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
ZINC1429478	1.000	257.2 Da LogP 2.34 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C(=O)O)c1O)c1ccccc1`
ZINC1529498	1.000	200.3 Da LogP 3.99 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)O`
ZINC1530417	1.000	228.4 Da LogP 4.77 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)O`
ZINC1628119	1.000	214.3 Da LogP 4.38 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)O`
ZINC29050858	1.000	425.5 Da LogP 4.02 TPSA 123.9	✓ Ro5	✓ Clean	`C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(…`
ZINC4099011	1.000	210.3 Da LogP 2.98 TPSA 37.3	✓ Ro5	✓ Clean	`C=C/C(C)=C/[C@@]1(C)SC(=O)C(C)=C1O`
ZINC53021620	1.000	210.3 Da LogP 2.98 TPSA 37.3	✓ Ro5	✓ Clean	`C=C/C(C)=C/[C@]1(C)SC(=O)C(C)=C1O`
ZINC138457918	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCC(=O)O`
ZINC138458029	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCC(=O)O`
ZINC144395054	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCC(=O)O`
ZINC14619628	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCCCCC(=O)O`
ZINC196749828	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCC(=O)O`
ZINC2113934076	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCC(=O)O`
ZINC2113934082	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCC(=O)O`
ZINC2113934083	0.850	256.4 Da LogP 4.34 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCC(=O)O`
ZINC2243670	0.850	228.3 Da LogP 3.56 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCCC(=O)O`
ZINC2569203	0.850	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCCC(=O)O`
ZINC4798470	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC5973005	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCCCCC(=O)O`
ZINC71418182	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)CCCCC(=O)O`
ZINC79244776	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCCCCCC(=O)O`
ZINC86037082	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)CCCCCC(=O)O`
ZINC86037089	0.850	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCCCC(=O)O`
ZINC86039283	0.850	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCCCC(=O)O`
ZINC3160730	0.810	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCCC(=O)O`
ZINC4582907	0.810	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCCC(=O)O`
ZINC4727003	0.810	312.4 Da LogP 4.69 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)CCC(=O)CCCCCCCC(=O)O`
ZINC86037074	0.810	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)CCCC(=O)O`
ZINC2378801	0.800	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCC(=O)CCCCC(=O)O`
ZINC1429482	0.771	291.7 Da LogP 3.00 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C(=O)O)c1O)c1ccc(Cl)cc1`
ZINC1429492	0.771	271.3 Da LogP 2.65 TPSA 86.6	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2O)cc1`
ZINC1432221	0.771	275.2 Da LogP 2.48 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C(=O)O)c1O)c1ccc(F)cc1`
ZINC2113934081	0.762	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCCCC(=O)O`
ZINC2243668	0.762	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCC(=O)O`
ZINC2378799	0.762	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCC(=O)O`
ZINC33820423	0.762	242.4 Da LogP 3.95 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCC(=O)CCCCCCCCC(=O)O`
ZINC1429473	0.750	313.4 Da LogP 3.64 TPSA 86.6	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2cccc(C(=O)O)c2O)cc1`
ZINC97718	0.742	241.2 Da LogP 2.64 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1C(=O)O)c1ccccc1`
ZINC2387442	0.739	246.4 Da LogP 4.34 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCCCCSCCCCC(=O)O`
ZINC31778284	0.739	310.4 Da LogP 4.47 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)/C=C\C(=O)CCCCCCCC(=O)O`
ZINC5540108	0.739	310.4 Da LogP 4.47 TPSA 71.4	✓ Ro5	✓ Clean	`CCCCCCC(=O)/C=C/C(=O)CCCCCCCC(=O)O`
ZINC64633397	0.739	226.4 Da LogP 4.55 TPSA 37.3	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCC(=O)O`
ZINC1429487	0.730	336.1 Da LogP 3.11 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C(=O)O)c1O)c1cccc(Br)c1`
ZINC1432220	0.730	275.2 Da LogP 2.48 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C(=O)O)c1O)c1cccc(F)c1`
ZINC59545317	0.727	200.3 Da LogP 2.78 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCC(=O)CCC(=O)O`
ZINC59545320	0.727	270.4 Da LogP 4.73 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)CCC(=O)O`
ZINC59545336	0.727	214.3 Da LogP 3.17 TPSA 54.4	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)CCC(=O)O`
ZINC104125601	0.722	271.3 Da LogP 2.43 TPSA 75.6	✓ Ro5	✓ Clean	`COC(=O)c1cccc(NC(=O)c2ccccc2)c1O`
ZINC4593317	0.714	291.7 Da LogP 3.00 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(Nc1cccc(C(=O)O)c1O)c1ccccc1Cl`
ZINC1429477	0.711	287.3 Da LogP 2.35 TPSA 95.9	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2cccc(C(=O)O)c2O)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.