Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: VK055_3613
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82168.1
Status: annotated
Amino acids: 397
Structure source: AlphaFold + ColabFold

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 (%): 59.137
DEG E-value: 2.31e-168
Localization: Unknown
ColabFold pLDDT: 97.25

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 0.999

Structure A0A0H3GUF0

Pocket Pocket 1

P2Rank 0.95

Structure A0A0H3GUF0

Pocket Pocket 1

ColabFold model

FPocket 0.989 · Pocket 16

P2Rank 0.964 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 172 / 4744 genomes with a hit

Normalized 0.036

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

No GO or EC annotations are currently loaded for this protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

21 records

Show feature table

Start	End	DB	Term	Name
262	322	Gene3D	G3DSA:1.10.8.260	-
262	322	InterPro	IPR023166	HI0933-like insert domain superfamily
7	389	Gene3D	G3DSA:3.50.50.60	-
7	389	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
1	5	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
7	392	NCBIfam	TIGR00275	aminoacetone oxidase family FAD-binding enzyme
7	392	InterPro	IPR004792	3-Dehydro-bile acid delta(4,6)-reductase-like
190	338	SUPERFAMILY	SSF160996	HI0933 insert domain-like
1	22	Phobius	SIGNAL_PEPTIDE	Signal peptide region
188	339	Gene3D	G3DSA:2.40.30.10	Translation factors
6	17	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
18	22	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
23	397	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
5	392	Pfam	PF03486	HI0933-like protein
1	395	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
1	395	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
155	164	PRINTS	PR00411	Pyridine nucleotide disulphide reductase class-I signature
362	369	PRINTS	PR00411	Pyridine nucleotide disulphide reductase class-I signature
5	27	PRINTS	PR00411	Pyridine nucleotide disulphide reductase class-I signature
4	394	PANTHER	PTHR42887	OS12G0638800 PROTEIN
4	394	InterPro	IPR004792	3-Dehydro-bile acid delta(4,6)-reductase-like

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_A0A0H3GUF0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_3613	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				0.999

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	22.8	0.883
2	4.95	0.224
3	2.1	0.048

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
16				0.989

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	22.96	0.885
2	6.31	0.317
3	2.97	0.097
4	2.61	0.075

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.

19 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
FDA	3V76	Q92RY0	787.6 Da LogP -1.75 TPSA 363.3	3 viol.	✓ Clean	`Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C…`
MEU	4CNK	B1PUC6	89.1 Da LogP -0.88 TPSA 52.3	✓ Ro5	✓ Clean	`COC(=O)CN`

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
ZINC12360002	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.522	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC1708444	0.520	203.2 Da LogP -2.65 TPSA 110.5	✓ Ro5	✓ Clean	`COC(=O)CNC(=O)CNC(=O)CN`
ZINC2510855	0.500	229.4 Da LogP 3.02 TPSA 52.3	✓ Ro5	✓ Clean	`COC(=O)CCCCCCCCCCCN`
ZINC32157513	0.500	202.2 Da LogP 1.38 TPSA 52.6	✓ Ro5	✓ Clean	`COC(=O)C[C@H](C)[C@H](C)CC(=O)OC`
ZINC39149192	0.500	201.3 Da LogP 2.24 TPSA 52.3	✓ Ro5	✓ Clean	`COC(=O)CCCCCCCCCN`
ZINC39274091	0.500	215.3 Da LogP 2.63 TPSA 52.3	✓ Ro5	✓ Clean	`COC(=O)CCCCCCCCCCN`
ZINC95951516	0.500	204.2 Da LogP -2.22 TPSA 107.7	✓ Ro5	✓ Clean	`COC(=O)C(NC(=O)CN)C(=O)OC`

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.

VK055_3613

Overview

Target profile

Selected Druggability evidence

Sequence

Functional Annotations

Sequence Features

3D Structure

Structural evidence

Pockets (FPOCKET)

Pockets (P2RANK)

Pockets (FPOCKET)

Pockets (P2RANK)

Ligand evidence