Protein profile

PA2892

short-chain dehydrogenase

Genome: NC_002516.2

Gene: atuG PA2892 Structure source: AlphaFold UniProt Q9HZV5

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Amino acids 274

Annotations 2

Features 19

PDB binders 21

Druggability 0.736

Overview

Basic information about this protein and its source genome.

Accession: PA2892
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: atuG PA2892
Status: annotated
Amino acids: 274
Structure source: AlphaFold

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. GO:0046247 The chemical reactions and pathways resulting in the breakdown of terpenes, any of a large group of hydrocarbons made up of isoprene units.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 54.044
Human E-value: 1.9999999999999998e-97
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 0.736

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

MSLHGKTLFITGASRGIGREIALRAARDGANLVIAAKSAEPHPKLEGTIFSVAAEVEAAGGQALPLQLDVRDEQAVAAAMARAAERFGGIDALVNNAGAIRLVGVEKLEPKRFDLMYQINTRAVLVCSQAALPYLRRSANGHILSLSPPINLAGRWFAQHGPYTVTKYGMSMLTLGMHEEFGKYAISVNALWPKTMIATAAIEFELGSRDAFRRARTPAIMADAAHAILTSEGRSLSGRLLVDEELLRERGQSDFEQYRYDPEGGALVPDLFLD

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

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.
GO:0046247 The chemical reactions and pathways resulting in the breakdown of terpenes, any of a large group of hydrocarbons made up of isoprene units.

Sequence Features

Domain/signature hits from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
1	274	Gene3D	G3DSA:3.40.50.720	-
6	196	Pfam	PF00106	short chain dehydrogenase
6	196	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
1	240	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
1	240	InterPro	IPR036291	NAD(P)-binding domain superfamily
2	274	PANTHER	PTHR42808	HYDROXYSTEROID DEHYDROGENASE-LIKE PROTEIN 2
7	24	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
7	24	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
88	99	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
88	99	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
135	151	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
135	151	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
163	182	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
163	182	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
184	201	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
184	201	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
150	178	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
150	178	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
1	274	FunFam	G3DSA:3.40.50.720:FF:000301	Hydroxysteroid dehydrogenase like 2

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 PA2892	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				0.736

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.

71 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
34X	4BO8	O54438	311.3 Da LogP 3.05 TPSA 85.0	✓ Ro5	✓ Clean	`c1ccc(cc1)c2cn(c(n2)N)NC(=O)Nc3ccccc3F`
36E	4BNT	O54438	186.1 Da LogP 2.58 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c(n2)C(F)(F)F`
36G	4BO4	O54438	282.3 Da LogP 3.68 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N2CCCc3c2cccc3`
36I	4BNY	O54438	297.4 Da LogP 3.19 TPSA 38.2	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nc3ccsc3c(n2)N4CCOCC4`
36K	4BO2	O54438	310.4 Da LogP 3.71 TPSA 68.2	✓ Ro5	✓ Clean	`CCn1c2ccccc2nc1NC(=O)Nc3ccccc3OC`
36P	4BO6	O54438	312.4 Da LogP 4.07 TPSA 33.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCN2C(=O)c3csc(n3)c4ccsc4`
3X3	4BO9	O54438	318.3 Da LogP 3.50 TPSA 66.0	✓ Ro5	✓ Clean	`c1ccc(cc1)n2nc(nn2)c3ccccc3OCc4ccco4`
8M5	4BNZ	O54438	250.3 Da LogP 3.43 TPSA 34.0	✓ Ro5	✓ Clean	`Cn1cc(c2c1cccc2)C(=O)Nc3ccccc3`
9KQ	4BNU	O54438	273.3 Da LogP 2.88 TPSA 56.5	✓ Ro5	✓ Clean	`c1ccc(cc1)c2nc3ccccc3c(n2)n4cnnc4`
AAE	6ZZQ	A0A1E3M3N6	102.1 Da LogP 0.05 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CC(=O)O`
CHO	1AHI	P0AET8	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC…`
FXE	4BO0	O54438	326.4 Da LogP 3.23 TPSA 77.4	✓ Ro5	✓ Clean	`Cn1c2cccc(c2c(n1)NC(=O)Nc3ccccc3OC)OC`
J2T	4BO7	O54438	252.3 Da LogP 1.75 TPSA 68.0	✓ Ro5	✓ Clean	`c1cc2c(cc1Nc3ccc4nnnn4n3)CCC2`
NKH	4BO1	O54438	342.8 Da LogP 4.16 TPSA 60.5	✓ Ro5	✓ Clean	`COc1cc(c(cc1Cl)OC)NC(=O)c2cccc3c2nccc3`
O74	4BNX	O54438	347.8 Da LogP 4.53 TPSA 53.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=N/C(=C/3\C=CC=CC3=O)/N2)Nc4ccccc4…`
Q7U	4BNV	O54438	300.7 Da LogP 3.87 TPSA 59.0	✓ Ro5	✓ Clean	`Cn1c2ccccc2nc1NC(=O)Nc3ccccc3Cl`
QT8	6ZZS	A0A1E3M3N6	116.1 Da LogP 0.44 TPSA 54.4	✓ Ro5	✓ Clean	`CCC(=O)CC(=O)O`
RM4	7DO7	C1DMX5	164.2 Da LogP -2.19 TPSA 90.2	✓ Ro5	✓ Clean	`C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O)O)O)O`
TCL	3OID	P71079	289.5 Da LogP 5.14 TPSA 29.5	1 viol.	✓ Clean	`c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl`
U98	4BO3	O54438	317.3 Da LogP 2.49 TPSA 85.1	✓ Ro5	✓ Clean	`c1cc(cc(c1)Nc2c(cccn2)S(=O)(=O)N)C(F)(F)F`
WI4	4BO5	O54438	271.7 Da LogP 3.06 TPSA 55.6	✓ Ro5	✓ Clean	`c1ccc(c(c1)Nc2ncnc(n2)n3cccc3)Cl`

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
ZINC118912613	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@…`
ZINC118912614	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C…`
ZINC118912615	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@…`
ZINC12494227	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@…`
ZINC12494236	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C…`
ZINC13152723	1.000	310.4 Da LogP 3.71 TPSA 68.2	✓ Ro5	✓ Clean	`CCn1c(NC(=O)Nc2ccccc2OC)nc2ccccc21`
ZINC13542524	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@…`
ZINC1399281	1.000	297.4 Da LogP 3.19 TPSA 38.2	✓ Ro5	✓ Clean	`c1ccc(-c2nc(N3CCOCC3)c3sccc3n2)cc1`
ZINC1903846414	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C…`
ZINC1903846415	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@…`
ZINC2049211971	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H…`
ZINC253532935	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C…`
ZINC27923853	1.000	300.7 Da LogP 3.87 TPSA 59.0	✓ Ro5	✓ Clean	`Cn1c(NC(=O)Nc2ccccc2Cl)nc2ccccc21`
ZINC29551572	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@…`
ZINC318945	1.000	282.3 Da LogP 3.68 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N1CCCc2ccccc21`
ZINC3914812	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H…`
ZINC40164286	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C…`
ZINC481463	1.000	317.3 Da LogP 2.49 TPSA 85.1	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1`
ZINC58475559	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H…`
ZINC71244543	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C…`
ZINC78938681	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@@…`
ZINC78938685	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@…`
ZINC7913991	1.000	250.3 Da LogP 3.43 TPSA 34.0	✓ Ro5	✓ Clean	`Cn1cc(C(=O)Nc2ccccc2)c2ccccc21`
ZINC8231765	1.000	342.8 Da LogP 4.16 TPSA 60.5	✓ Ro5	✓ Clean	`COc1cc(NC(=O)c2cccc3cccnc23)c(OC)cc1Cl`
ZINC8429509	1.000	312.4 Da LogP 4.07 TPSA 33.2	✓ Ro5	✓ Clean	`O=C(c1csc(-c2ccsc2)n1)N1CCc2ccccc21`
ZINC8551808	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@H]3[C@…`
ZINC8723457	1.000	252.3 Da LogP 1.75 TPSA 68.0	✓ Ro5	✓ Clean	`c1cc2c(cc1Nc1ccc3nnnn3n1)CCC2`
ZINC8726387	1.000	273.3 Da LogP 2.88 TPSA 56.5	✓ Ro5	✓ Clean	`c1ccc(-c2nc(-n3cnnc3)c3ccccc3n2)cc1`
ZINC89647	1.000	271.7 Da LogP 3.06 TPSA 55.6	✓ Ro5	✓ Clean	`Clc1ccccc1Nc1ncnc(-n2cccc2)n1`
ZINC9338279	1.000	311.3 Da LogP 3.05 TPSA 85.0	✓ Ro5	✓ Clean	`Nc1nc(-c2ccccc2)cn1NC(=O)Nc1ccccc1F`
ZINC96533565	1.000	449.6 Da LogP 3.59 TPSA 106.9	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H…`
ZINC451821	0.857	268.3 Da LogP 3.29 TPSA 41.6	✓ Ro5	✓ Clean	`COc1ccccc1NC(=O)N1CCc2ccccc21`
ZINC12534489	0.833	307.4 Da LogP 3.39 TPSA 63.1	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1`
ZINC27923895	0.833	335.2 Da LogP 4.52 TPSA 59.0	✓ Ro5	✓ Clean	`Cn1c(NC(=O)Nc2cccc(Cl)c2Cl)nc2ccccc21`
ZINC7917230	0.833	264.3 Da LogP 3.74 TPSA 34.0	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2cn(C)c3ccccc23)cc1`
ZINC70666148	0.828	463.7 Da LogP 3.68 TPSA 95.9	✓ Ro5	✓ Clean	`COC(=O)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[…`
ZINC118913686	0.815	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)…`
ZINC1484336	0.815	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C…`
ZINC2123751	0.815	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)…`
ZINC253530396	0.815	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[…`
ZINC253618130	0.815	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[…`
ZINC2559930	0.815	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C…`
ZINC2573094	0.815	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C…`
ZINC38600279	0.815	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](CC[…`
ZINC4071656	0.815	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C…`
ZINC4082062	0.815	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C…`
ZINC538522	0.815	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C…`
ZINC64219061	0.815	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)…`
ZINC6442880	0.815	392.6 Da LogP 4.48 TPSA 77.8	✓ Ro5	✓ Clean	`C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@@H](O)…`
ZINC32497089	0.811	278.3 Da LogP 2.79 TPSA 51.1	✓ Ro5	✓ Clean	`Cn1cc(C(=O)Nc2ccccc2)c(=O)c2ccccc21`

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.