Protein profile

KP13_03814

6-phospho-beta-glucosidase bglA

Genome: KpKP13

Gene: AHE43299.1 Structure source: AlphaFold + ColabFold UniProt W9BC02

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Amino acids 477

Annotations 6

Features 22

PDB binders 7

Druggability 0.78

Overview

Basic information about this protein and its source genome.

Accession: KP13_03814
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43299.1
Status: annotated
Amino acids: 477
Structure source: AlphaFold + ColabFold

3.2.1.86

GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y. GO:0004553 Catalysis of the hydrolysis of any O-glycosyl bond. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0008706 Catalysis of the reaction: 6-phospho-beta-D-glucoside-(1,4)-D-glucose + H2O = D-glucose 6-phosphate + glucose. GO:0016052 The chemical reactions and pathways resulting in the breakdown of carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 29.98
Human E-value: 7.299999999999999e-47
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 97.98

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 0.78

Structure W9BC02

Pocket Pocket 2

P2Rank 0.95

Structure W9BC02

Pocket Pocket 1

ColabFold model

FPocket 0.401 · Pocket 21

P2Rank 0.957 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 986 / 4744 genomes with a hit

Normalized 0.208

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)

3.2.1.86

Gene Ontology (GO)

GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
GO:0004553 Catalysis of the hydrolysis of any O-glycosyl bond.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0008706 Catalysis of the reaction: 6-phospho-beta-D-glucoside-(1,4)-D-glucose + H2O = D-glucose 6-phosphate + glucose.
GO:0016052 The chemical reactions and pathways resulting in the breakdown of carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.

Sequence Features

Domain/signature hits from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
370	378	ProSitePatterns	PS00572	Glycosyl hydrolases family 1 active site.
370	378	InterPro	IPR018120	Glycoside hydrolase family 1, active site
1	476	Gene3D	G3DSA:3.20.20.80	Glycosidases
2	469	SUPERFAMILY	SSF51445	(Trans)glycosidases
2	469	InterPro	IPR017853	Glycoside hydrolase superfamily
413	430	PRINTS	PR00131	Glycosyl hydrolase family 1 signature
413	430	InterPro	IPR001360	Glycoside hydrolase family 1
304	318	PRINTS	PR00131	Glycosyl hydrolase family 1 signature
304	318	InterPro	IPR001360	Glycoside hydrolase family 1
438	450	PRINTS	PR00131	Glycosyl hydrolase family 1 signature
438	450	InterPro	IPR001360	Glycoside hydrolase family 1
391	402	PRINTS	PR00131	Glycosyl hydrolase family 1 signature
391	402	InterPro	IPR001360	Glycoside hydrolase family 1
370	378	PRINTS	PR00131	Glycosyl hydrolase family 1 signature
370	378	InterPro	IPR001360	Glycoside hydrolase family 1
2	476	FunFam	G3DSA:3.20.20.80:FF:000004	Beta-glucosidase 6-phospho-beta-glucosidase
8	22	ProSitePatterns	PS00653	Glycosyl hydrolases family 1 N-terminal signature.
8	22	InterPro	IPR033132	Glycosyl hydrolases family 1, N-terminal conserved site
9	474	PANTHER	PTHR10353	GLYCOSYL HYDROLASE
9	474	InterPro	IPR001360	Glycoside hydrolase family 1
4	473	Pfam	PF00232	Glycosyl hydrolase family 1
4	473	InterPro	IPR001360	Glycoside hydrolase family 1

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_W9BC02	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03814	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
2				0.78
1				0.415

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	28.65	0.926
2	6.2	0.309
3	3.67	0.139
4	1.76	0.032
5	0.92	0.004

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
18				0.349
25				0.294
4				0.293
1				0.242

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	31.78	0.94
2	8.18	0.436
3	3.64	0.137
4	2.28	0.057
5	1.54	0.023

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.

38 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
8P2	5N6T	Q08638	187.2 Da LogP -1.68 TPSA 101.4	✓ Ro5	✓ Clean	`C(C1C(C(C(C2C1O2)O)O)O)[N+]#N`
AM3	2WC3	Q08638	316.4 Da LogP -0.18 TPSA 105.8	✓ Ro5	✓ Clean	`CCCCCCCC/N=C\1/N2[C@H](CO1)[C@@H]([C@@H]([C@H](…`
HBO	3AIQ	Q1XH05	211.2 Da LogP 0.13 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccc2c(c1)O[C@H](C(=O)N2O)O`
IFM	1OIF	Q08638	147.2 Da LogP -2.08 TPSA 72.7	✓ Ro5	✓ Clean	`C1[C@@H]([C@H]([C@@H](CN1)O)O)CO`
JAZ	5FOO	Q99YP9	274.2 Da LogP -3.47 TPSA 167.9	1 viol.	✓ Clean	`C(C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O)OP(=O…`
JJW	6QWI	P22073	348.4 Da LogP 0.05 TPSA 101.7	✓ Ro5	✓ Clean	`CCOCCOc1ccc(cc1)c2cn(nn2)C[C@H]3[C@@H]([C@@H](C…`
JSK	6R4K	P22073	391.4 Da LogP -0.43 TPSA 149.9	✓ Ro5	Alert	`[H]/N=N/NCCOCCOc1ccc(cc1)c2cn(nn2)C[C@H]3[C@@H]…`

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
CHEMBL157924	Q43014	6.96	215.3 Da LogP 1.07 TPSA 60.9	✓ Ro5	✓ Clean	`NCCc1cn(C(=O)c2ccccc2)cn1`

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
ZINC2018620	1.000	211.2 Da LogP 0.13 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccc2c(c1)O[C@@H](O)C(=O)N2O`
ZINC2018621	1.000	211.2 Da LogP 0.13 TPSA 79.2	✓ Ro5	✓ Clean	`COc1ccc2c(c1)O[C@H](O)C(=O)N2O`
ZINC255989522	0.593	276.2 Da LogP -2.39 TPSA 147.7	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1S[C@H](O)[C@H](O)[C@H](O)[C@@…`
ZINC255989523	0.593	276.2 Da LogP -2.39 TPSA 147.7	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1S[C@H](O)[C@H](O)[C@H](O)[C@H…`
ZINC255989524	0.593	276.2 Da LogP -2.39 TPSA 147.7	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@…`
ZINC39044667	0.593	276.2 Da LogP -2.39 TPSA 147.7	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1S[C@@H](O)[C@H](O)[C@@H](O)[C@…`
ZINC44608494	0.593	276.2 Da LogP -2.39 TPSA 147.7	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@…`
ZINC95864639	0.593	276.2 Da LogP -2.39 TPSA 147.7	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1S[C@H](O)[C@H](O)[C@@H](O)[C@@…`
ZINC15442641	0.550	353.5 Da LogP 4.22 TPSA 43.8	✓ Ro5	✓ Clean	`NCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1`
ZINC65734925	0.548	211.3 Da LogP 1.17 TPSA 70.1	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)n1cnc(CCN)c1`
ZINC100351935	0.533	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@…`
ZINC1529564	0.533	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@…`
ZINC1532533	0.533	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@…`
ZINC1532857	0.533	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C…`
ZINC3581460	0.533	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C…`
ZINC38276879	0.533	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@…`
ZINC38276880	0.533	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H…`
ZINC3869397	0.533	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C…`
ZINC3875374	0.533	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@…`
ZINC3875375	0.533	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@…`
ZINC4095545	0.533	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@…`
ZINC4095546	0.533	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H…`
ZINC4096188	0.533	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@…`
ZINC8551507	0.533	260.1 Da LogP -3.10 TPSA 156.9	1 viol.	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@…`
ZINC40641215	0.512	201.3 Da LogP 1.43 TPSA 43.8	✓ Ro5	✓ Clean	`NCCc1cn(Cc2ccccc2)cn1`
ZINC12504154	0.500	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H]1O`
ZINC1532546	0.500	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O`
ZINC4096190	0.500	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O`
ZINC4228241	0.500	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O`
ZINC4521831	0.500	230.1 Da LogP -2.47 TPSA 136.7	✓ Ro5	✓ Clean	`O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]1O`

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.