Protein profile

PA3387

3-oxoacyl-ACP reductase

Genome: NC_002516.2

Gene: PA3387 rhlG Structure source: Experimental + AlphaFold UniProt Q9RPT1

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Amino acids 256

Annotations 4

Features 23

PDB binders 4

Druggability 0.706

Overview

Basic information about this protein and its source genome.

Accession: PA3387
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3387 rhlG
Status: annotated
Amino acids: 256
Structure source: Experimental + AlphaFold

1.1.1.100

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0004316 Catalysis of the reaction: (3R)-3-hydroxyacyl-[acyl-carrier protein] + NADP+ = 3-oxoacyl-[acyl-carrier protein] + NADPH + H+. GO:0008709 Catalysis of the reaction: cholate + NAD+ = -3alpha,12-alpha-dihydroxy-7-oxo--5beta-cholanate + H+ + NADH.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.849
Human E-value: 3.04e-09
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 0.706

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MHPYFSLAGRIALVTGGSRGIGQMIAQGLLEAGARVFICARDAEACADTATRLSAYGDCQAIPADLSSEAGARRLAQALGELSARLDILVNNAGTSWGAALESYPVSGWEKVMQLNVTSVFSCIQQLLPLLRRSASAENPARVINIGSVAGISAMGEQAYAYGPSKAALHQLSRMLAKELVGEHINVNVIAPGRFPSRMTRHIANDPQALEADSASIPMGRWGRPEEMAALAISLAGTAGAYMTGNVIPIDGGFHL

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

1.1.1.100

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:0004316 Catalysis of the reaction: (3R)-3-hydroxyacyl-[acyl-carrier protein] + NADP+ = 3-oxoacyl-[acyl-carrier protein] + NADPH + H+.
GO:0008709 Catalysis of the reaction: cholate + NAD+ = -3alpha,12-alpha-dihydroxy-7-oxo--5beta-cholanate + H+ + NADH.

Sequence Features

Domain/signature hits from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
1	256	Gene3D	G3DSA:3.40.50.720	-
141	149	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
141	149	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
162	181	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
162	181	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
84	95	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
84	95	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
1	256	FunFam	G3DSA:3.40.50.720:FF:000084	Short-chain dehydrogenase reductase
4	256	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
4	256	InterPro	IPR036291	NAD(P)-binding domain superfamily
84	95	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
135	151	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
135	151	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
218	238	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
218	238	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
162	181	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
183	200	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
183	200	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
11	28	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
11	28	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
18	255	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase
4	255	PANTHER	PTHR43618	7-ALPHA-HYDROXYSTEROID DEHYDROGENASE
4	253	CDD	cd08942	RhlG_SDR_c

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 2B4Q	X-ray	2.30 Å	A,B	100.0% 1-256	PDBe RCSB PDBj File	Viewing
AlphaFold PA3387	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
1				0.706

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	24.57	0.899
2	1.52	0.022
3	1.04	0.006

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				0.653

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
5XC	5FFF	A0A1A9TAK5	150.1 Da LogP 1.23 TPSA 35.5	✓ Ro5	✓ Clean	`c1cc2c(cc1C=O)OCO2`
AEF	5FF9	A0A1A9TAK5	137.2 Da LogP 0.89 TPSA 46.2	✓ Ro5	✓ Clean	`c1cc(ccc1CCN)O`
PTO	2AE2	P50163	141.2 Da LogP 0.60 TPSA 23.5	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1CC(C2)O`
TNE	1IPF	P50163	139.2 Da LogP 0.81 TPSA 20.3	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1CC(=O)C2`

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
KDH	Q8I2S7	6.50	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)…`
LU2	Q965D6	6.10	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`c1cc(c(cc1C2=CC(=O)c3c(cc(cc3O2)O)O)O)O`
CHEMBL129451	Q965D6	6.00	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c…`
CHEMBL36327	Q965D6	6.00	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)…`
NAR	Q965D6	—	272.3 Da LogP 2.51 TPSA 87.0	✓ Ro5	✓ Clean	`c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O`

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
ZINC18185774	1.000	286.2 Da LogP 2.28 TPSA 111.1	✓ Ro5	Alert	`O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC3870412	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c…`
ZINC3870413	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(…`
ZINC3870414	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(…`
ZINC3870415	1.000	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O…`
ZINC14436185	0.854	472.4 Da LogP 2.54 TPSA 186.4	2 viol.	Alert	`COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc…`
ZINC3978503	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)…`
ZINC4534390	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c…`
ZINC4544252	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1…`
ZINC8681494	0.851	442.4 Da LogP 2.53 TPSA 177.1	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c…`
ZINC14727965	0.848	426.4 Da LogP 2.82 TPSA 156.9	1 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1)…`
ZINC3871576	0.778	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12`
ZINC4348965	0.775	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O`
ZINC4348970	0.775	270.3 Da LogP 3.11 TPSA 66.8	✓ Ro5	✓ Clean	`Cc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O`
ZINC21992193	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c…`
ZINC21992196	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(…`
ZINC21992198	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(…`
ZINC21992201	0.760	458.4 Da LogP 2.23 TPSA 197.4	2 viol.	Alert	`O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O…`
ZINC13681005	0.750	229.3 Da LogP 2.69 TPSA 55.5	✓ Ro5	✓ Clean	`NCCc1ccc(Oc2ccc(O)cc2)cc1`
ZINC14813714	0.750	300.3 Da LogP 2.59 TPSA 100.1	✓ Ro5	Alert	`COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1`
ZINC338283	0.738	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)cc1)CC2=O`
ZINC338284	0.738	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O`
ZINC13520048	0.730	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12`
ZINC39317	0.730	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	Alert	`O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12`
ZINC8729752	0.724	226.2 Da LogP 2.89 TPSA 35.5	✓ Ro5	✓ Clean	`O=Cc1ccc(-c2ccc3c(c2)OCO3)cc1`
ZINC14642643	0.722	456.4 Da LogP 2.83 TPSA 166.1	1 viol.	Alert	`COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc…`
ZINC6536308	0.718	288.7 Da LogP 3.52 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1cc(-c2ccc(Cl)cc2)oc2cc(O)cc(O)c12`
ZINC14813748	0.714	300.3 Da LogP 2.59 TPSA 100.1	✓ Ro5	Alert	`COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12`
ZINC519621	0.714	300.3 Da LogP 2.59 TPSA 100.1	✓ Ro5	✓ Clean	`COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O`
ZINC5733652	0.714	300.3 Da LogP 2.59 TPSA 100.1	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O`
ZINC3872070	0.711	254.2 Da LogP 2.87 TPSA 70.7	✓ Ro5	✓ Clean	`O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC14757037	0.698	366.3 Da LogP 1.76 TPSA 154.5	✓ Ro5	Alert	`O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OS(=O)(=O)O)cc(O)c…`
ZINC5999024	0.698	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cc(O)cc2c1C(=O)C[C@H](c1ccc(O)cc1)O2`
ZINC5999025	0.698	286.3 Da LogP 2.81 TPSA 76.0	✓ Ro5	✓ Clean	`COc1cc(O)cc2c1C(=O)C[C@@H](c1ccc(O)cc1)O2`
ZINC17877731	0.690	340.4 Da LogP 1.34 TPSA 72.5	✓ Ro5	✓ Clean	`O=Cc1ccc2c(c1)OCCOCCOCCOCCOCCO2`
ZINC4566282	0.690	416.4 Da LogP 2.57 TPSA 89.5	✓ Ro5	✓ Clean	`O=Cc1ccc2c(c1)OCCOCCOc1ccc(C=O)cc1OCCOCCO2`
ZINC4737459	0.690	416.4 Da LogP 2.57 TPSA 89.5	✓ Ro5	✓ Clean	`O=Cc1ccc2c(c1)OCCOCCOc1cc(C=O)ccc1OCCOCCO2`
ZINC4975920	0.690	296.3 Da LogP 1.32 TPSA 63.2	✓ Ro5	✓ Clean	`O=Cc1ccc2c(c1)OCCOCCOCCOCCO2`
ZINC74735	0.690	252.3 Da LogP 1.30 TPSA 54.0	✓ Ro5	✓ Clean	`O=Cc1ccc2c(c1)OCCOCCOCCO2`
ZINC1562031	0.684	214.3 Da LogP 2.88 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1ccc(CCc2ccc(O)cc2)cc1`
ZINC34925604	0.682	213.3 Da LogP 2.76 TPSA 46.2	✓ Ro5	Alert	`Nc1ccc(CCc2ccc(O)cc2)cc1`
ZINC1730318	0.674	286.3 Da LogP 2.82 TPSA 87.0	✓ Ro5	✓ Clean	`Cc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2`
ZINC5202283	0.674	286.3 Da LogP 2.82 TPSA 87.0	✓ Ro5	✓ Clean	`Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2`
ZINC6018693	0.674	314.3 Da LogP 2.89 TPSA 89.1	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1OC`
ZINC3871358	0.667	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1`
ZINC6092199	0.667	270.2 Da LogP 2.58 TPSA 90.9	✓ Ro5	Alert	`O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12`
ZINC1561069	0.659	300.3 Da LogP 3.12 TPSA 65.0	✓ Ro5	✓ Clean	`COc1ccc([C@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1`
ZINC2030112	0.659	300.3 Da LogP 3.12 TPSA 65.0	✓ Ro5	✓ Clean	`COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)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.