Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: VK055_0702
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79325.1
Status: annotated
Amino acids: 212
Structure source: ColabFold

GO

GO:0016810 Catalysis of the hydrolysis of any carbon-nitrogen bond, C-N, with the exception of peptide bonds. GO:0005975 The chemical reactions and pathways involving 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: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 98.35

Selected Druggability evidence

ColabFold / curated 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 0.62

Structure CB_VK055_0702

Pocket Pocket 7

P2Rank 0.957

Structure CB_VK055_0702

Pocket Pocket 1

ColabFold model

FPocket 0.62 · Pocket 7

P2Rank 0.957 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 76 / 4744 genomes with a hit

Normalized 0.016

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

2

GO:0016810 Catalysis of the hydrolysis of any carbon-nitrogen bond, C-N, with the exception of peptide bonds.
GO:0005975 The chemical reactions and pathways involving 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.

13 records

Show feature table

Start	End	DB	Term	Name
2	210	SUPERFAMILY	SSF88713	Glycoside hydrolase/deacetylase
2	210	InterPro	IPR011330	Glycoside hydrolase/deacetylase, beta/alpha-barrel
1	19	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	211	PANTHER	PTHR43123	POLYSACCHARIDE DEACETYLASE-RELATED
3	11	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
20	212	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	195	ProSiteProfiles	PS51677	NodB homology domain profile.
1	195	InterPro	IPR002509	NodB homology domain
1	2	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
12	19	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	211	Gene3D	G3DSA:3.20.20.370	Glycoside hydrolase/deacetylase
2	79	Pfam	PF01522	Polysaccharide deacetylase
2	79	InterPro	IPR002509	NodB homology domain

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
ColabFold VK055_0702	ColabFold	—	—	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
7				0.62
9				0.029

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	44.6	0.957
2	4.32	0.148
3	3.36	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.

4 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
5AC	3CL8	Q3KFK7	126.1 Da LogP -0.91 TPSA 97.8	✓ Ro5	✓ Clean	`c1[nH]c(c(n1)C(=O)N)N`
HYN	3CL7	Q3KFK7	100.1 Da LogP -1.17 TPSA 58.2	✓ Ro5	✓ Clean	`C1C(=O)NC(=O)N1`

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
ZINC1414330	0.607	237.0 Da LogP 0.11 TPSA 71.8	✓ Ro5	✓ Clean	`NC(=O)c1nc[nH]c1I`
ZINC1414531	0.500	216.2 Da LogP 1.55 TPSA 83.8	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2nc[nH]c2N)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.