Protein profile

KP13_04296

putative alpha-xylosidase

Genome: KpKP13

Gene: AHE45529.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GUJ8

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Amino acids 787

Annotations 4

Features 20

PDB binders 1

Druggability 0.342

Overview

Basic information about this protein and its source genome.

Accession: KP13_04296
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45529.1
Status: annotated
Amino acids: 787
Structure source: AlphaFold + ColabFold

GO:0030246 Binding to a carbohydrate, which includes monosaccharides, oligosaccharides and polysaccharides as well as substances derived from monosaccharides by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom. Cyclitols are generally not regarded as carbohydrates. 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:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.074
Human E-value: 9.44e-80
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Unknown
ColabFold pLDDT: 97.32

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 0.342

Structure A0A0H3GUJ8

Pocket Pocket 6

P2Rank 0.849

Structure A0A0H3GUJ8

Pocket Pocket 1

ColabFold model

FPocket 0.424 · Pocket 17

P2Rank 0.473 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 79 / 4744 genomes with a hit

Normalized 0.017

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0030246 Binding to a carbohydrate, which includes monosaccharides, oligosaccharides and polysaccharides as well as substances derived from monosaccharides by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom. Cyclitols are generally not regarded as carbohydrates.
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:0003824 Catalysis of a biochemical reaction at physiological temperatures. In biologically catalyzed reactions, the reactants are known as substrates, and the catalysts are naturally occurring macromolecular substances known as enzymes. Enzymes possess specific binding sites for substrates, and are usually composed wholly or largely of protein, but RNA that has catalytic activity (ribozyme) is often also regarded as enzymatic.

Sequence Features

Domain/signature hits from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
245	599	Gene3D	G3DSA:3.20.20.80	Glycosidases
2	243	SUPERFAMILY	SSF74650	Galactose mutarotase-like
2	243	InterPro	IPR011013	Galactose mutarotase-like domain superfamily
681	787	Gene3D	G3DSA:2.60.40.1180	-
681	787	InterPro	IPR013780	Glycosyl hydrolase, all-beta
146	741	PANTHER	PTHR22762	ALPHA-GLUCOSIDASE
257	574	CDD	cd06599	GH31_glycosidase_Aec37
146	213	Pfam	PF13802	Galactose mutarotase-like
146	213	InterPro	IPR025887	Glycoside hydrolase family 31, N-terminal domain
247	594	SUPERFAMILY	SSF51445	(Trans)glycosidases
247	594	InterPro	IPR017853	Glycoside hydrolase superfamily
3	242	Gene3D	G3DSA:2.60.40.1760	glycosyl hydrolase (family 31)
238	681	Pfam	PF01055	Glycosyl hydrolases family 31
238	681	InterPro	IPR000322	Glycoside hydrolase family 31
701	765	Pfam	PF17137	Domain of unknown function (DUF5110)
701	765	InterPro	IPR033403	Domain of unknown function DUF5110
597	678	SUPERFAMILY	SSF51011	Glycosyl hydrolase domain
141	257	CDD	cd14752	GH31_N
600	680	Gene3D	G3DSA:2.60.40.1180	-
600	680	InterPro	IPR013780	Glycosyl hydrolase, all-beta

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_A0A0H3GUJ8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04296	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
6				0.342
3				0.26

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	16.21	0.773
2	4.34	0.181
3	3.23	0.112
4	1.74	0.031
5	1.68	0.028

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
17				0.424

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	8.05	0.428
2	3.5	0.128
3	3.35	0.119
4	2.99	0.097
5	1.96	0.041

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.

54 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
NOJ	5DKY	G0SG42	163.2 Da LogP -2.97 TPSA 93.0	✓ Ro5	✓ Clean	`C1[C@@H]([C@H]([C@@H]([C@H](N1)CO)O)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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL320116	Q8TET4	7.66	193.2 Da LogP -3.61 TPSA 113.2	1 viol.	✓ Clean	`OCC1NC(CO)[C@H](O)[C@@H](O)[C@@H]1O`
CHEMBL501355	Q8BVW0	6.47	193.2 Da LogP -3.61 TPSA 113.2	1 viol.	✓ Clean	`OC[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O`
NBV	Q14697	—	219.3 Da LogP -1.45 TPSA 84.2	✓ Ro5	✓ Clean	`CCCC[N@@]1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O`

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
ZINC11681341	1.000	219.3 Da LogP -1.45 TPSA 84.2	✓ Ro5	✓ Clean	`CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO`
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC13545227	1.000	219.3 Da LogP -1.45 TPSA 84.2	✓ Ro5	✓ Clean	`CCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO`
ZINC13719785	1.000	219.3 Da LogP -1.45 TPSA 84.2	✓ Ro5	✓ Clean	`CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO`
ZINC1550969	1.000	219.3 Da LogP -1.45 TPSA 84.2	✓ Ro5	✓ Clean	`CCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO`
ZINC2387141	1.000	219.3 Da LogP -1.45 TPSA 84.2	✓ Ro5	✓ Clean	`CCCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO`
ZINC36533584	1.000	219.3 Da LogP -1.45 TPSA 84.2	✓ Ro5	✓ Clean	`CCCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO`
ZINC3794711	1.000	219.3 Da LogP -1.45 TPSA 84.2	✓ Ro5	✓ Clean	`CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3957104	1.000	219.3 Da LogP -1.45 TPSA 84.2	✓ Ro5	✓ Clean	`CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC71789999	1.000	219.3 Da LogP -1.45 TPSA 84.2	✓ Ro5	✓ Clean	`CCCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1CO`
ZINC8627075	1.000	219.3 Da LogP -1.45 TPSA 84.2	✓ Ro5	✓ Clean	`CCCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO`
ZINC3979739	0.900	233.3 Da LogP -1.06 TPSA 84.2	✓ Ro5	✓ Clean	`CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO`
ZINC14253608	0.871	289.4 Da LogP 0.50 TPSA 84.2	✓ Ro5	✓ Clean	`CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO`
ZINC1552264	0.871	289.4 Da LogP 0.50 TPSA 84.2	✓ Ro5	✓ Clean	`CCCCCCCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1CO`
ZINC44351037	0.871	331.5 Da LogP 1.67 TPSA 84.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO`
ZINC253683038	0.800	205.3 Da LogP -1.84 TPSA 84.2	✓ Ro5	✓ Clean	`CCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO`
ZINC253683042	0.800	205.3 Da LogP -1.84 TPSA 84.2	✓ Ro5	✓ Clean	`CCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO`
ZINC253683044	0.800	205.3 Da LogP -1.84 TPSA 84.2	✓ Ro5	✓ Clean	`CCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1CO`
ZINC34383558	0.800	205.3 Da LogP -1.84 TPSA 84.2	✓ Ro5	✓ Clean	`CCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO`
ZINC3825455	0.703	305.4 Da LogP -0.27 TPSA 93.4	✓ Ro5	✓ Clean	`CCCOCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO`
ZINC115086873	0.688	209.2 Da LogP -1.08 TPSA 83.2	✓ Ro5	✓ Clean	`NOCCOCCOCCOCCO`
ZINC137432264	0.688	457.6 Da LogP -0.91 TPSA 129.3	1 viol.	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC146143823	0.688	237.3 Da LogP -1.00 TPSA 83.2	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCO`
ZINC1542984442	0.688	413.5 Da LogP -0.93 TPSA 120.1	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1565503710	0.688	254.3 Da LogP -0.03 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCS`
ZINC1580161	0.688	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	0.688	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1857792028	0.688	430.6 Da LogP 0.04 TPSA 94.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1857792057	0.688	474.6 Da LogP 0.06 TPSA 103.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC230494776	0.688	325.4 Da LogP -0.96 TPSA 101.6	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC38917157	0.688	210.3 Da LogP -0.04 TPSA 47.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCS`
ZINC44076059	0.688	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	0.688	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743	0.688	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860	0.688	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917	0.688	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC77271182	0.688	281.3 Da LogP -0.98 TPSA 92.4	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCO`
ZINC83253921	0.688	369.5 Da LogP -0.95 TPSA 110.9	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC90741446	0.688	386.5 Da LogP 0.02 TPSA 84.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC90741447	0.688	298.4 Da LogP -0.01 TPSA 66.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCS`
ZINC33961778	0.677	207.2 Da LogP -3.26 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO`
ZINC3831131	0.677	207.2 Da LogP -3.26 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO`
ZINC4165550	0.677	207.2 Da LogP -3.26 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN1C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO`

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.