Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: VK055_3720
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82275.1
Status: annotated
Amino acids: 110
Structure source: ColabFold

GO

GO:0016810 Catalysis of the hydrolysis of any carbon-nitrogen bond, C-N, with the exception of peptide bonds.

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: 97.45

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 0.419

Structure CB_VK055_3720

Pocket Pocket 5

P2Rank 0.034

Structure CB_VK055_3720

Pocket Pocket 1

ColabFold model

FPocket 0.419 · Pocket 5

P2Rank 0.034 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 153 / 4744 genomes with a hit

Normalized 0.032

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

1

GO:0016810 Catalysis of the hydrolysis of any carbon-nitrogen bond, C-N, with the exception of peptide bonds.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
51	110	Gene3D	G3DSA:3.20.20.140	-
50	110	SUPERFAMILY	SSF51556	Metallo-dependent hydrolases
50	110	InterPro	IPR032466	Metal-dependent hydrolase
2	71	SUPERFAMILY	SSF51338	Composite domain of metallo-dependent hydrolases
2	71	InterPro	IPR011059	Metal-dependent hydrolase, composite domain superfamily
38	108	Pfam	PF07969	Amidohydrolase family
38	108	InterPro	IPR013108	Amidohydrolase 3
4	50	Gene3D	G3DSA:2.30.40.10	Urease, subunit C, domain 1
4	50	InterPro	IPR011059	Metal-dependent hydrolase, composite domain superfamily
2	110	PANTHER	PTHR32027	CYTOSINE DEAMINASE

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_3720	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
5				0.419
1				0.017
4				0.001
2				0.0

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				1.95	0.034

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.

9 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
FPY	1RA5	P25524	132.1 Da LogP -0.57 TPSA 61.4	✓ Ro5	✓ Clean	`C1=C([C@@H](NC(=O)N1)O)F`
HPY	1K70	P25524	114.1 Da LogP -0.87 TPSA 61.4	✓ Ro5	✓ Clean	`C1=CNC(=O)N[C@H]1O`
IGA	3RN6	P25524	151.1 Da LogP -0.77 TPSA 100.5	✓ Ro5	✓ Clean	`c1[nH]c2c(n1)NC(=O)N=C2N`
O7U	3O7U	P25524	147.1 Da LogP -0.08 TPSA 84.2	✓ Ro5	✓ Clean	`C1=C[P@](=O)(NC(=O)N1)N`
PXN	3O7U	P25524	368.5 Da LogP -0.44 TPSA 117.8	✓ Ro5	✓ Clean	`C[C@H](COCC(COC[C@@H](C)O)(COC[C@@H](C)O)COC[C@…`

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
ZINC39242626	0.545	266.3 Da LogP -0.19 TPSA 77.4	✓ Ro5	✓ Clean	`C[C@H](O)COCCOCCOCCOC[C@@H](C)O`
ZINC39242627	0.545	266.3 Da LogP -0.19 TPSA 77.4	✓ Ro5	✓ Clean	`C[C@@H](O)COCCOCCOCCOC[C@@H](C)O`
ZINC39242628	0.545	266.3 Da LogP -0.19 TPSA 77.4	✓ Ro5	✓ Clean	`C[C@H](O)COCCOCCOCCOC[C@H](C)O`
ZINC1703616	0.500	277.0 Da LogP -0.17 TPSA 100.4	✓ Ro5	✓ Clean	`Nc1nc(=O)[nH]c2nc(I)[nH]c12`

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.