Protein profile

PA2680

quinone oxidoreductase

Genome: NC_002516.2

Gene: PA2680 Structure source: AlphaFold UniProt Q9I0F8

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Amino acids 324

Annotations 6

Features 16

PDB binders 10

Druggability 0.887

Overview

Basic information about this protein and its source genome.

Accession: PA2680
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: PA2680
Status: annotated
Amino acids: 324
Structure source: AlphaFold

1.6.5.5

GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0035925 Binding to a region containing frequent adenine and uridine bases within the 3' untranslated region of a mRNA molecule or in pre-mRNA intron. The ARE-binding element consensus is UUAUUUAUU. ARE-binding proteins control the stability and/or translation of mRNAs. GO:0070402 Binding to the reduced form, NADPH, of nicotinamide-adenine dinucleotide phosphate, a coenzyme involved in many redox and biosynthetic reactions. GO:0003960 Catalysis of the reaction: 2 a quinone + NADPH + H+ = 2 a 1,4-benzosemiquinone + 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 (%): 37.681
Human E-value: 1.3e-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 0.887

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

1.6.5.5

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:0035925 Binding to a region containing frequent adenine and uridine bases within the 3' untranslated region of a mRNA molecule or in pre-mRNA intron. The ARE-binding element consensus is UUAUUUAUU. ARE-binding proteins control the stability and/or translation of mRNAs.
GO:0070402 Binding to the reduced form, NADPH, of nicotinamide-adenine dinucleotide phosphate, a coenzyme involved in many redox and biosynthetic reactions.
GO:0003960 Catalysis of the reaction: 2 a quinone + NADPH + H+ = 2 a 1,4-benzosemiquinone + 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.

16 records

Show feature table

Start	End	DB	Term	Name
29	86	Pfam	PF08240	Alcohol dehydrogenase GroES-like domain
29	86	InterPro	IPR013154	Alcohol dehydrogenase-like, N-terminal
11	322	SMART	SM00829	PKS_ER_names_mod
11	322	InterPro	IPR020843	Polyketide synthase, enoylreductase domain
112	270	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
112	270	InterPro	IPR036291	NAD(P)-binding domain superfamily
10	141	SUPERFAMILY	SSF50129	GroES-like
10	141	InterPro	IPR011032	GroES-like superfamily
4	324	CDD	cd05286	QOR2
4	324	InterPro	IPR047618	Quinone oxidoreductase-like
11	318	Gene3D	G3DSA:3.90.180.10	-
5	324	PANTHER	PTHR48106	QUINONE OXIDOREDUCTASE PIG3-RELATED
123	268	FunFam	G3DSA:3.40.50.720:FF:000053	Quinone oxidoreductase 1
151	252	Pfam	PF00107	Zinc-binding dehydrogenase
151	252	InterPro	IPR013149	Alcohol dehydrogenase-like, C-terminal
123	268	Gene3D	G3DSA:3.40.50.720	-

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 PA2680	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				0.887
2				0.869
4				0.748

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.

78 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
2EC	6NA4	E4N096	163.2 Da LogP 0.43 TPSA 69.6	✓ Ro5	✓ Clean	`CCn1cnc2c1ncnc2N`
572	1PL6	Q00796	301.4 Da LogP -1.10 TPSA 89.9	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)N1CCN(CC1)c2ccnc(n2)CO`
BMD	3PII	P42328	87.1 Da LogP 0.27 TPSA 43.1	✓ Ro5	✓ Clean	`CCCC(=O)N`
CO8	4A0S	F0V3Z3	893.7 Da LogP 1.03 TPSA 363.6	3 viol.	✓ Clean	`CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P…`
DIF	2WEK	Q8N4Q0	296.2 Da LogP 4.36 TPSA 49.3	✓ Ro5	✓ Clean	`c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl`
ETF	1RJW	P42328	100.0 Da LogP 0.54 TPSA 20.2	✓ Ro5	✓ Clean	`C(C(F)(F)F)O`
N9V	6OWE	E4N096	879.6 Da LogP -1.10 TPSA 400.9	3 viol.	✓ Clean	`CC[C@@H](C(=O)O)C(=O)SCCNC(=O)/C=C/NC(=O)[C@@H]…`
VES	6NA3	E4N096	71.1 Da LogP 0.37 TPSA 12.0	✓ Ro5	✓ Clean	`C1CCNC1`
X1H	2X1H	Q8N4Q0	376.4 Da LogP 5.22 TPSA 66.8	1 viol.	✓ Clean	`COc1ccc(cc1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O`
YAS	6NA4	E4N096	837.6 Da LogP -0.54 TPSA 363.6	3 viol.	✓ Clean	`CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=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
CHEMBL347716	Q00796	7.92	344.4 Da LogP 0.57 TPSA 98.5	✓ Ro5	✓ Clean	`C[C@@H]1CN(c2ccnc(CCO)n2)CCN1c1ccnc([C@@H](C)O)…`
CHEMBL151615	Q00796	7.70	330.4 Da LogP 0.45 TPSA 98.5	✓ Ro5	✓ Clean	`Cc1cc(CO)nc(N2CCN(c3ccnc([C@@H](C)O)n3)CC2)n1`
CHEMBL90344	Q00796	7.57	315.4 Da LogP -0.54 TPSA 89.9	✓ Ro5	✓ Clean	`C[C@@H](O)c1nccc(N2CCN(S(=O)(=O)N(C)C)CC2)n1`
CHEMBL149981	Q00796	7.40	330.4 Da LogP 0.18 TPSA 98.5	✓ Ro5	✓ Clean	`C[C@@H](O)c1nccc(N2CCN(c3ccnc(CCO)n3)CC2)n1`
CHEMBL556517	Q00796	7.36	335.4 Da LogP 2.40 TPSA 65.4	✓ Ro5	✓ Clean	`C[C@@H](O)c1nccc(N2CCN(c3ccc4ccccc4n3)CC2)n1`
CHEMBL150296	Q00796	7.23	344.4 Da LogP 0.57 TPSA 98.5	✓ Ro5	✓ Clean	`C[C@@H](O)c1nccc(N2CCN(c3ccnc(CCO)n3)C[C@@H]2C)…`
CHEMBL146805	Q00796	7.19	327.4 Da LogP 1.91 TPSA 65.4	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3nsc4ccccc34)CC2)n1`
CHEMBL151605	Q00796	7.06	321.4 Da LogP 1.84 TPSA 65.4	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3ccc4ccccc4n3)CC2)n1`
CHEMBL151268	Q00796	7.03	300.4 Da LogP 0.70 TPSA 78.3	✓ Ro5	✓ Clean	`Cc1cc(C)nc(N2CCN(c3ccnc(CO)n3)CC2)n1`
CHEMBL357712	Q00796	6.92	311.3 Da LogP 1.44 TPSA 78.5	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3noc4ccccc34)CC2)n1`
CHEMBL423753	Q00796	6.85	300.4 Da LogP 0.70 TPSA 78.3	✓ Ro5	✓ Clean	`Cc1cc(N2CCN(c3ccnc(CO)n3)CC2)nc(C)n1`
CHEMBL358327	Q00796	6.82	321.4 Da LogP 1.84 TPSA 65.4	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3nccc4ccccc34)CC2)n1`
CHEMBL91846	Q00796	6.76	315.4 Da LogP -0.54 TPSA 89.9	✓ Ro5	✓ Clean	`CC(O)c1nccc(N2CCN(S(=O)(=O)N(C)C)CC2)n1`
CHEMBL148647	Q00796	6.72	311.3 Da LogP 1.44 TPSA 78.5	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3nc4ccccc4o3)CC2)n1`
CHEMBL348663	Q00796	6.58	302.3 Da LogP -0.42 TPSA 98.5	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3ccnc(CO)n3)CC2)n1`
CHEMBL148935	Q00796	6.31	342.2 Da LogP 0.79 TPSA 91.2	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3nc(Cl)nc(Cl)n3)CC2)n1`
CHEMBL330334	Q00796	6.31	329.4 Da LogP 0.11 TPSA 78.9	✓ Ro5	✓ Clean	`CO[C@@H](C)c1nccc(N2CCN(S(=O)(=O)N(C)C)CC2)n1`
CHEMBL148822	Q00796	6.05	322.4 Da LogP 1.24 TPSA 78.3	✓ Ro5	✓ Clean	`OCc1nccc(N2CCN(c3ncnc4ccccc34)CC2)n1`

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
ZINC1281	1.000	296.2 Da LogP 4.36 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC39372210	0.889	314.5 Da LogP -0.90 TPSA 72.2	1 viol.	✓ Clean	`C1CCNCCNCCNCCCCNCCNCCNC1`
ZINC68604683	0.889	370.6 Da LogP 0.66 TPSA 72.2	1 viol.	✓ Clean	`C1CCNCCCNCCCNCCCCNCCCNCCCNC1`
ZINC22927759	0.800	454.8 Da LogP 3.00 TPSA 72.2	1 viol.	✓ Clean	`C1CCCCNCCNCCNCCCCCCCCCNCCNCCNCCCC1`
ZINC2506700	0.800	340.6 Da LogP 4.47 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Br`
ZINC26395789	0.800	279.7 Da LogP 3.85 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(F)cccc1Cl`
ZINC68604620	0.800	370.6 Da LogP 0.66 TPSA 72.2	1 viol.	✓ Clean	`C1CCCNCCNCCNCCCCCCNCCNCCNCC1`
ZINC33998501	0.795	362.4 Da LogP 4.92 TPSA 77.8	✓ Ro5	✓ Clean	`O=C(c1ccc(O)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12`
ZINC2383046	0.743	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl`
ZINC3805798	0.737	354.2 Da LogP 3.91 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC13558626	0.722	310.2 Da LogP 4.45 TPSA 38.3	✓ Ro5	✓ Clean	`COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC39330321	0.703	323.2 Da LogP 4.37 TPSA 32.3	✓ Ro5	✓ Clean	`CN(C)C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC6095281	0.703	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl`
ZINC19942876	0.700	200.3 Da LogP -0.86 TPSA 48.1	✓ Ro5	✓ Clean	`C1CNCCNCCCNCCNC1`
ZINC44699349	0.700	412.2 Da LogP 3.45 TPSA 101.9	✓ Ro5	✓ Clean	`O=C(O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC44699432	0.700	470.3 Da LogP 2.99 TPSA 128.2	✓ Ro5	✓ Clean	`O=C(O)COC(=O)COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)ccc…`
ZINC68604291	0.700	200.3 Da LogP -0.86 TPSA 48.1	✓ Ro5	✓ Clean	`C1CNCCCNCCNCCNC1`
ZINC95470489	0.700	214.4 Da LogP -0.47 TPSA 48.1	✓ Ro5	✓ Clean	`C1CNCCCNCCNCCCNC1`
ZINC2506699	0.697	268.1 Da LogP 4.23 TPSA 32.3	✓ Ro5	✓ Clean	`OCc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC174731741	0.696	295.3 Da LogP 2.25 TPSA 58.3	✓ Ro5	✓ Clean	`Cc1nccc(N2CCN(c3nc4ccccc4o3)CC2)n1`
ZINC22060327	0.694	312.2 Da LogP 4.07 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl`
ZINC1888901012	0.688	311.4 Da LogP 2.72 TPSA 45.2	✓ Ro5	✓ Clean	`Cc1nccc(N2CCN(c3nsc4ccccc34)CC2)n1`
ZINC169726474	0.686	206.3 Da LogP 0.15 TPSA 95.6	✓ Ro5	✓ Clean	`CC[C@H](N)Cn1cnc2c(N)ncnc21`
ZINC169726475	0.686	206.3 Da LogP 0.15 TPSA 95.6	✓ Ro5	✓ Clean	`CC[C@@H](N)Cn1cnc2c(N)ncnc21`
ZINC2086889802	0.673	339.5 Da LogP 3.54 TPSA 45.2	✓ Ro5	✓ Clean	`CC(C)c1nccc(N2CCN(c3nsc4ccccc34)CC2)n1`
ZINC301351041	0.667	335.4 Da LogP 1.81 TPSA 61.3	✓ Ro5	✓ Clean	`CN(C)c1nccc(N2CCN(c3ncnc4ccccc34)CC2)n1`
ZINC44699442	0.667	324.2 Da LogP 4.84 TPSA 38.3	✓ Ro5	✓ Clean	`CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC34537110	0.660	447.5 Da LogP 4.73 TPSA 95.9	✓ Ro5	✓ Clean	`CC(=O)NCCOc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)c…`
ZINC171926688	0.653	321.4 Da LogP 2.82 TPSA 58.3	✓ Ro5	✓ Clean	`c1ccc2oc(N3CCN(c4ccnc(C5CC5)n4)CC3)nc2c1`
ZINC2060993406	0.651	398.2 Da LogP 3.92 TPSA 84.9	✓ Ro5	✓ Clean	`O=C(O)COCCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC1346	0.649	302.2 Da LogP 4.43 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)Cc1cscc1Nc1c(Cl)cccc1Cl`
ZINC1584929	0.649	207.2 Da LogP 0.18 TPSA 89.8	✓ Ro5	✓ Clean	`CC[C@H](O)Cn1cnc2c(N)ncnc21`
ZINC43461255	0.649	206.3 Da LogP 0.02 TPSA 81.7	✓ Ro5	✓ Clean	`CCNCCn1cnc2c(N)ncnc21`
ZINC5500018	0.649	207.2 Da LogP 0.18 TPSA 89.8	✓ Ro5	✓ Clean	`CC[C@@H](O)Cn1cnc2c(N)ncnc21`
ZINC1888910706	0.647	337.5 Da LogP 3.29 TPSA 45.2	✓ Ro5	✓ Clean	`c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1`
ZINC54551823	0.644	280.3 Da LogP 2.55 TPSA 45.4	✓ Ro5	✓ Clean	`c1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1`
ZINC2060993414	0.643	368.2 Da LogP 4.30 TPSA 75.6	✓ Ro5	✓ Clean	`C[C@H](OC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)C(=O)O`
ZINC77134263	0.638	340.5 Da LogP 0.01 TPSA 72.9	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)N1CCN(c2ccnc(N3CCCC3)n2)CC1`
ZINC16525464	0.636	291.4 Da LogP 2.35 TPSA 45.2	✓ Ro5	✓ Clean	`c1ccc(N2CCN(c3ncnc4ccccc34)CC2)nc1`
ZINC301362004	0.636	313.4 Da LogP 1.28 TPSA 61.3	✓ Ro5	✓ Clean	`Cc1cc(N2CCN(c3ccnc(N(C)C)n3)CC2)nc(C)n1`
ZINC2325860610	0.634	395.3 Da LogP 3.28 TPSA 81.6	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)N[C@H]1C[C@H](O)[C…`
ZINC38600110	0.634	368.2 Da LogP 4.00 TPSA 64.6	✓ Ro5	✓ Clean	`COC(=O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl`
ZINC1693895	0.632	227.4 Da LogP 4.17 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(N)=O`
ZINC2170606	0.632	213.4 Da LogP 3.78 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(N)=O`
ZINC86040350	0.632	241.4 Da LogP 4.56 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(N)=O`
ZINC8689949	0.632	255.4 Da LogP 4.95 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(N)=O`
ZINC1506408719	0.630	296.4 Da LogP 3.02 TPSA 32.3	✓ Ro5	✓ Clean	`c1ccc(N2CCN(c3nsc4ccccc34)CC2)nc1`
ZINC145928131	0.629	209.3 Da LogP 0.73 TPSA 69.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2CCCS`
ZINC2569322	0.629	282.1 Da LogP 4.44 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1Nc1c(Cl)cccc1Cl`
ZINC69898080	0.625	347.4 Da LogP 1.07 TPSA 69.6	✓ Ro5	✓ Clean	`CN(C)S(=O)(=O)N1CCN(c2ccnc(-c3ccccc3)n2)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.