Protein profile

PA3511

short-chain dehydrogenase

Genome: NC_002516.2

Gene: PA3511 Structure source: AlphaFold UniProt Q9HY98

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Amino acids 253

Annotations 2

Features 26

PDB binders 5

Druggability 0.834

Overview

Basic information about this protein and its source genome.

Accession: PA3511
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3511
Status: annotated
Amino acids: 253
Structure source: AlphaFold

GO:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP. GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 37.6
Human E-value: 6.14e-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 0.834

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:0016616 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group acts as a hydrogen or electron donor and reduces NAD+ or NADP.
GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.

Sequence Features

Domain/signature hits from InterPro and related databases.

26 records

Show feature table

Start	End	DB	Term	Name
147	175	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
147	175	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
140	148	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
140	148	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
85	96	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
85	96	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
160	179	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
160	179	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
1	252	FunFam	G3DSA:3.40.50.720:FF:001336	SDR family NAD(P)-dependent oxidoreductase
11	28	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
11	28	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
134	150	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
134	150	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
160	179	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
85	96	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
214	234	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
214	234	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
181	198	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
181	198	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
6	250	PANTHER	PTHR24321	DEHYDROGENASES, SHORT CHAIN
8	252	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
8	252	InterPro	IPR036291	NAD(P)-binding domain superfamily
12	247	CDD	cd05233	SDR_c
10	191	SMART	SM00822	This enzymatic domain is part of bacterial polyketide synthases and catalyses the first step in the reductive modification of the beta-carbonyl centres in the growing polyketide chain. It uses NADPH to reduce the keto group to a hydroxy group.
1	252	Gene3D	G3DSA:3.40.50.720	-
16	250	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase

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 PA3511	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				0.834
2				0.323

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.

56 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
4PL	3RWB	Q988B7	165.1 Da LogP 0.77 TPSA 59.4	✓ Ro5	✓ Clean	`Cc1c(c2c(cn1)COC2=O)O`
AOI	1NFQ	P9WGT1	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(…`
CBO	1HDC	P19992	570.8 Da LogP 6.83 TPSA 118.0	2 viol.	✓ Clean	`CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1OC(=O…`
F3V	6CI9	A0QP46	73.1 Da LogP -0.47 TPSA 43.1	✓ Ro5	✓ Clean	`CC(=O)CN`
HBR	6XEW	H9XP47	88.1 Da LogP -0.04 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@H](C(=O)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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL3247088	P19992	—	465.4 Da LogP 5.03 TPSA 60.4	1 viol.	✓ Clean	`CC(=O)[C@@]1(OC(=O)CBr)CC[C@H]2[C@@H]3C[C@H](C)…`

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
ZINC1691401	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC253497590	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2…`
ZINC253497948	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC253928529	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC38145858	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC38145859	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC3849577	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]…`
ZINC3849581	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@…`
ZINC3849584	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC3849784	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC3849785	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3861550	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3861661	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC3869419	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…`
ZINC3875364	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]3…`
ZINC4073949	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@…`
ZINC4743888	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC7996759	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC81132361	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…`
ZINC81132362	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…`
ZINC82230076	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…`
ZINC9231975	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]…`
ZINC948	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC257345656	0.854	304.5 Da LogP 4.35 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC257345657	0.854	304.5 Da LogP 4.35 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC257345658	0.854	304.5 Da LogP 4.35 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC257345659	0.854	304.5 Da LogP 4.35 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC118913756	0.807	386.5 Da LogP 4.66 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@@H](C)C4…`
ZINC118913757	0.807	386.5 Da LogP 4.66 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4…`
ZINC1421596	0.807	386.5 Da LogP 4.66 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@@H](C)C…`
ZINC3881873	0.807	386.5 Da LogP 4.66 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@H](C)C4…`
ZINC3881874	0.807	386.5 Da LogP 4.66 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@H](C)C4…`
ZINC3881875	0.807	386.5 Da LogP 4.66 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=…`
ZINC3977948	0.807	386.5 Da LogP 4.66 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3C[C@H](C)C4=…`
ZINC3977949	0.807	386.5 Da LogP 4.66 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3C[C@H](C)C4=…`
ZINC4556888	0.807	386.5 Da LogP 4.66 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3C[C@@H](C)C…`
ZINC5029557	0.807	386.5 Da LogP 4.66 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=…`
ZINC72099113	0.807	386.5 Da LogP 4.66 TPSA 60.4	✓ Ro5	✓ Clean	`CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@H](C)C…`
ZINC254714590	0.721	292.4 Da LogP 4.94 TPSA 17.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@@]4…`
ZINC257346299	0.721	292.4 Da LogP 4.94 TPSA 17.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@]43…`
ZINC257346300	0.721	292.4 Da LogP 4.94 TPSA 17.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@]43…`
ZINC257346301	0.721	292.4 Da LogP 4.94 TPSA 17.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](F)CC[C@@]4…`
ZINC118914949	0.711	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[…`
ZINC118914950	0.711	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C…`
ZINC118914951	0.711	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C…`
ZINC118914952	0.711	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC…`
ZINC2049238309	0.711	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C…`
ZINC245239069	0.711	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC…`
ZINC253611246	0.711	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[…`
ZINC253611248	0.711	316.5 Da LogP 4.80 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC…`

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.