Protein profile

PA3106

oxidoreductase

Genome: NC_002516.2

Gene: PA3106 Structure source: AlphaFold UniProt Q51576

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Amino acids 255

Annotations 2

Features 25

PDB binders 6

Druggability 0.951

Overview

Basic information about this protein and its source genome.

Accession: PA3106
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA3106
Status: annotated
Amino acids: 255
Structure source: AlphaFold

1.-.-.-

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 (%): 42.647
Human E-value: 5.73e-06
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 0.951

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 1 GO

Enzyme Commission (EC)

1.-.-.-

Gene Ontology (GO)

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.

25 records

Show feature table

Start	End	DB	Term	Name
2	253	Gene3D	G3DSA:3.40.50.720	-
17	248	Pfam	PF13561	Enoyl-(Acyl carrier protein) reductase
10	253	CDD	cd09761	A3DFK9-like_SDR_c
211	231	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
211	231	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
12	29	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
12	29	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
131	147	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
131	147	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
177	194	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
177	194	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
83	94	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
83	94	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
157	176	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
157	176	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
144	172	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
144	172	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
137	145	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
137	145	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
83	94	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
157	176	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
2	248	PANTHER	PTHR24321	DEHYDROGENASES, SHORT CHAIN
9	248	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
9	248	InterPro	IPR036291	NAD(P)-binding domain superfamily
5	252	FunFam	G3DSA:3.40.50.720:FF:000084	Short-chain dehydrogenase 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 PA3106	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
2				0.29

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(…`
BUO	5OJG	G5EGA6	86.1 Da LogP 0.16 TPSA 34.1	✓ Ro5	Alert	`CC(=O)C(=O)C`
ISN	5OJI	G5EGA6	147.1 Da LogP 0.82 TPSA 46.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C(=O)N2`
MLH	6T65	V5VHN7	417.3 Da LogP 4.34 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c3ccccc3)Br)O`
THJ	3GED	A3DFK9	112.1 Da LogP -1.01 TPSA 57.2	✓ Ro5	✓ Clean	`[O-]S(=O)(=O)[S-]`

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
ZINC1233995	1.000	417.3 Da LogP 4.34 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(O)cc12`
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…`
ZINC8453886	0.849	431.3 Da LogP 4.65 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccc(C)cc2)c2cc(Br)c(O)c…`
ZINC5222178	0.800	431.3 Da LogP 4.64 TPSA 43.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(OC)cc12`
ZINC704414	0.736	374.2 Da LogP 4.58 TPSA 51.5	✓ Ro5	✓ Clean	`CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)cc12`
ZINC1421880	0.727	338.4 Da LogP 3.57 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2ccc(O)cc12`
ZINC16974563	0.727	238.2 Da LogP 2.50 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2C(=O)Nc2ccccc21`
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…`
ZINC6041173	0.712	443.3 Da LogP 4.87 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN2CCCC2)n(-c2ccccc2)c2cc(Br)c(O)cc…`
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…`
ZINC13399905	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…`
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…`
ZINC2049238310	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…`
ZINC245239066	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…`
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…`
ZINC755533	0.704	355.2 Da LogP 2.88 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c(CN(C)C)n(C)c2cc(Br)c(O)cc12`

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.