Protein profile

VK055_2437

membrane-bound PQQ-dependent dehydrogenase, glucose/quinate/shikimate family protein

Genome: KpATCC43816

Gene: AIK81034.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GMQ0

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Amino acids 784

Annotations 6

Features 56

PDB binders 2

Druggability 1

Overview

Basic information about this protein and its source genome.

Accession: VK055_2437
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK81034.1
Status: annotated
Amino acids: 784
Structure source: AlphaFold + ColabFold

GO:0016614 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group act as a hydrogen or electron donor and reduces a hydrogen or electron acceptor. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall. GO:0048038 Binding to a quinone, any member of a class of diketones derivable from aromatic compounds by conversion of two CH groups into CO groups with any necessary rearrangement of double bonds. GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins. GO:0008876 Catalysis of the reaction: D-glucose + ubiquinone = D-glucono-1,5-lactone + ubiquinol.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 90.434
DEG E-value: 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 94.9

Selected Druggability evidence

AlphaFold / UniProt model

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 1

Structure A0A0H3GMQ0

Pocket Pocket 1

P2Rank 0.977

Structure A0A0H3GMQ0

Pocket Pocket 1

ColabFold model

FPocket 1 · Pocket 1

P2Rank 0.985 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 89 / 4744 genomes with a hit

Normalized 0.019

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Gene Ontology (GO)

GO:0016614 Catalysis of an oxidation-reduction (redox) reaction in which a CH-OH group act as a hydrogen or electron donor and reduces a hydrogen or electron acceptor.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall.
GO:0048038 Binding to a quinone, any member of a class of diketones derivable from aromatic compounds by conversion of two CH groups into CO groups with any necessary rearrangement of double bonds.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.
GO:0008876 Catalysis of the reaction: D-glucose + ubiquinone = D-glucono-1,5-lactone + ubiquinol.

Sequence Features

Domain/signature hits from InterPro and related databases.

56 records

Show feature table

Start	End	DB	Term	Name
129	784	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
53	69	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
75	94	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
149	777	PANTHER	PTHR32303	QUINOPROTEIN ALCOHOL DEHYDROGENASE (CYTOCHROME C)
3	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
3	780	NCBIfam	TIGR03074	membrane-bound PQQ-dependent dehydrogenase, glucose/quinate/shikimate family
3	780	InterPro	IPR017511	PQQ-dependent membrane bound dehydrogenase
95	105	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
47	52	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
29	46	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
106	128	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
608	627	MobiDBLite	mobidb-lite	consensus disorder prediction
270	302	SMART	SM00564	ire1_9
270	302	InterPro	IPR018391	Pyrrolo-quinoline quinone beta-propeller repeat
389	446	SMART	SM00564	ire1_9
389	446	InterPro	IPR018391	Pyrrolo-quinoline quinone beta-propeller repeat
208	239	SMART	SM00564	ire1_9
208	239	InterPro	IPR018391	Pyrrolo-quinoline quinone beta-propeller repeat
467	500	SMART	SM00564	ire1_9
467	500	InterPro	IPR018391	Pyrrolo-quinoline quinone beta-propeller repeat
327	368	SMART	SM00564	ire1_9
327	368	InterPro	IPR018391	Pyrrolo-quinoline quinone beta-propeller repeat
703	736	SMART	SM00564	ire1_9
703	736	InterPro	IPR018391	Pyrrolo-quinoline quinone beta-propeller repeat
28	45	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
84	101	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
52	69	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
156	779	CDD	cd10280	PQQ_mGDH
156	779	InterPro	IPR017511	PQQ-dependent membrane bound dehydrogenase
1	2	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
392	413	ProSitePatterns	PS00364	Bacterial quinoprotein dehydrogenases signature 2.
392	413	InterPro	IPR001479	Quinoprotein dehydrogenase, conserved site
149	781	SUPERFAMILY	SSF50998	Quinoprotein alcohol dehydrogenase-like
149	781	InterPro	IPR011047	Quinoprotein alcohol dehydrogenase-like superfamily
143	784	Gene3D	G3DSA:2.140.10.10	-
155	183	ProSitePatterns	PS00363	Bacterial quinoprotein dehydrogenases signature 1.
155	183	InterPro	IPR001479	Quinoprotein dehydrogenase, conserved site
1	19	Phobius	SIGNAL_PEPTIDE	Signal peptide region
16	19	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
5	24	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
106	128	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
70	74	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
277	308	Pfam	PF01011	PQQ enzyme repeat
277	308	InterPro	IPR002372	Pyrrolo-quinoline quinone repeat
652	684	Pfam	PF01011	PQQ enzyme repeat
652	684	InterPro	IPR002372	Pyrrolo-quinoline quinone repeat
344	376	Pfam	PF01011	PQQ enzyme repeat
344	376	InterPro	IPR002372	Pyrrolo-quinoline quinone repeat
213	248	Pfam	PF01011	PQQ enzyme repeat
213	248	InterPro	IPR002372	Pyrrolo-quinoline quinone repeat
709	745	Pfam	PF01011	PQQ enzyme repeat
709	745	InterPro	IPR002372	Pyrrolo-quinoline quinone repeat
430	456	Pfam	PF01011	PQQ enzyme repeat
430	456	InterPro	IPR002372	Pyrrolo-quinoline quinone repeat
141	782	FunFam	G3DSA:2.140.10.10:FF:000001	Quinoprotein glucose dehydrogenase
20	28	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.

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 + 2

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GMQ0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2437	ColabFold	—	—	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				1.0
19				0.5
5				0.436

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	45.4	0.973
2	9.02	0.483
3	3.37	0.12
4	2.87	0.09
5	2.45	0.067

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				1.0
4				0.885
20				0.256

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	48.57	0.978
2	9.04	0.484
3	4.39	0.184
4	3.63	0.136
5	2.94	0.095

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.

52 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
15P	4MAE	I0JWN7	1529.8 Da LogP 0.17 TPSA 334.1	2 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO…`
TFB	1KB0	Q46444	116.1 Da LogP 0.25 TPSA 46.5	✓ Ro5	✓ Clean	`C1C[C@H](OC1)C(=O)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).

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
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC12501520	0.688	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1692489	0.688	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC3874716	0.688	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	0.688	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	0.688	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4530388	0.688	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5178829	0.688	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	0.688	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5701172	0.688	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861	0.688	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC575432150	0.667	344.4 Da LogP -0.89 TPSA 100.5	✓ Ro5	✓ Clean	`COCCOCCOCCS(=O)(=O)CCOCCOCCO`
ZINC1857524240	0.652	207.3 Da LogP -0.75 TPSA 60.0	✓ Ro5	✓ Clean	`COCCNCCOCCOCCO`
ZINC5650743	0.600	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC6403917	0.600	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC116078641	0.583	222.2 Da LogP -0.80 TPSA 74.2	✓ Ro5	✓ Clean	`COC(=O)COCCOCCOCCO`
ZINC1857790631	0.583	280.3 Da LogP -0.39 TPSA 83.5	✓ Ro5	✓ Clean	`COC(=O)CCOCCOCCOCCOCCO`
ZINC196151418	0.583	266.3 Da LogP -0.78 TPSA 83.5	✓ Ro5	✓ Clean	`COC(=O)COCCOCCOCCOCCO`
ZINC202958272	0.583	236.3 Da LogP -0.41 TPSA 74.2	✓ Ro5	✓ Clean	`COC(=O)CCOCCOCCOCCO`
ZINC34111591	0.583	207.3 Da LogP -1.06 TPSA 62.2	✓ Ro5	✓ Clean	`COCCOCCN(CCO)CCO`
ZINC642881862	0.583	324.4 Da LogP -0.38 TPSA 92.7	✓ Ro5	✓ Clean	`COC(=O)CCOCCOCCOCCOCCOCCO`
ZINC6741121	0.571	211.3 Da LogP 1.96 TPSA 29.5	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCO1)N1CCCCCCC1`
ZINC6741122	0.571	211.3 Da LogP 1.96 TPSA 29.5	✓ Ro5	✓ Clean	`O=C([C@H]1CCCO1)N1CCCCCCC1`
ZINC108323602	0.563	255.3 Da LogP 1.32 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCCC[C@H]1NC(=O)[C@H]1CCCO1`
ZINC157702634	0.563	255.3 Da LogP 1.32 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCCC[C@H]1C(=O)O)[C@H]1CCCO1`
ZINC94744170	0.563	255.3 Da LogP 1.32 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCCC[C@@H]1C(=O)O)[C@@H]1CCCO1`
ZINC94744171	0.563	255.3 Da LogP 1.32 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(N[C@@H]1CCCCC[C@H]1C(=O)O)[C@@H]1CCCO1`
ZINC13968104	0.556	282.3 Da LogP 0.02 TPSA 59.1	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCO1)N1CCN(C(=O)[C@H]2CCCO2)CC1`
ZINC5898254	0.556	282.3 Da LogP 0.02 TPSA 59.1	✓ Ro5	✓ Clean	`O=C([C@H]1CCCO1)N1CCN(C(=O)[C@H]2CCCO2)CC1`
ZINC5898478	0.556	282.3 Da LogP 0.02 TPSA 59.1	✓ Ro5	✓ Clean	`O=C([C@@H]1CCCO1)N1CCN(C(=O)[C@@H]2CCCO2)CC1`
ZINC473792	0.552	225.3 Da LogP 2.39 TPSA 38.3	✓ Ro5	✓ Clean	`O=C(NC1CCCCCCC1)[C@H]1CCCO1`
ZINC473793	0.552	225.3 Da LogP 2.39 TPSA 38.3	✓ Ro5	✓ Clean	`O=C(NC1CCCCCCC1)[C@@H]1CCCO1`
ZINC476365	0.552	211.3 Da LogP 2.00 TPSA 38.3	✓ Ro5	✓ Clean	`O=C(NC1CCCCCC1)[C@H]1CCCO1`
ZINC476366	0.552	211.3 Da LogP 2.00 TPSA 38.3	✓ Ro5	✓ Clean	`O=C(NC1CCCCCC1)[C@@H]1CCCO1`
ZINC34764844	0.550	206.3 Da LogP 1.09 TPSA 36.9	✓ Ro5	✓ Clean	`CCCOCCOCCOCCOC`
ZINC11891528	0.548	227.3 Da LogP 0.49 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)C1CCN(C(=O)[C@@H]2CCCO2)CC1`
ZINC11891532	0.548	227.3 Da LogP 0.49 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)C1CCN(C(=O)[C@H]2CCCO2)CC1`
ZINC1644613	0.545	206.3 Da LogP 0.83 TPSA 47.9	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCO`
ZINC2383745924	0.542	398.5 Da LogP -0.01 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCC(CO)COCCOCCOCCOC`
ZINC17722834	0.536	256.3 Da LogP -0.42 TPSA 76.7	✓ Ro5	✓ Clean	`O=C(NCCNC(=O)[C@H]1CCCO1)[C@@H]1CCCO1`
ZINC376062	0.536	310.4 Da LogP 0.89 TPSA 76.7	✓ Ro5	✓ Clean	`O=C(NC1CCC(NC(=O)[C@H]2CCCO2)CC1)[C@H]1CCCO1`

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.