Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: KP13_04236
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45467.1
Status: annotated
Amino acids: 480
Structure source: AlphaFold + ColabFold

GO

GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0004029 Catalysis of the reaction: an aldehyde + H2O + NAD+ = a carboxylate + 2 H+ + NADH.

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: CytoplasmicMembrane
ColabFold pLDDT: 88.92

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 0.917

Structure A0A0H3GQK5

Pocket Pocket 3

P2Rank 0.991

Structure A0A0H3GQK5

Pocket Pocket 1

ColabFold model

FPocket 0.977 · Pocket 3

P2Rank 0.987 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 90 / 4744 genomes with a hit

Normalized 0.019

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:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0004029 Catalysis of the reaction: an aldehyde + H2O + NAD+ = a carboxylate + 2 H+ + NADH.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
3	294	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
3	294	InterPro	IPR036291	NAD(P)-binding domain superfamily
465	480	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
4	238	PANTHER	PTHR12126	NADH-UBIQUINONE OXIDOREDUCTASE 39 KDA SUBUNIT-RELATED
3	265	Gene3D	G3DSA:3.40.50.720	-
446	464	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
437	459	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
9	148	Pfam	PF13460	NAD(P)H-binding
9	148	InterPro	IPR016040	NAD(P)-binding domain
5	296	CDD	cd05245	SDR_a2
1	445	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
332	463	Pfam	PF11066	Protein of unknown function (DUF2867)
332	463	InterPro	IPR021295	Protein of unknown function DUF2867

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_A0A0H3GQK5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04236	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
3				0.917
1				0.709
8				0.54

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	50.25	0.98
2	17.11	0.796
3	4.9	0.22
4	3.76	0.144
5	2.77	0.084

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
3				0.977

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	27.2	0.919
2	19.99	0.848
3	16.28	0.775
4	7.16	0.372
5	3.45	0.125

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.

18 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
5VD	5F5N	A0A023GUL3	414.4 Da LogP 1.02 TPSA 161.6	✓ Ro5	Alert	`C[C@]1(C[C@@H](c2c(cc3c(c2O)C(=O)c4c(ccc(c4C3=O…`
7OX	5L4L	G9VYV4	930.3 Da LogP 3.15 TPSA 306.3	3 viol.	Alert	`C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c2ccc3c(c2O)C(=…`
DTT	5F5L	A0A023GUL3	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`

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
ZINC3850719	0.830	398.4 Da LogP 1.32 TPSA 141.4	✓ Ro5	Alert	`COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@@]1(C)O…`
ZINC4654750	0.650	412.4 Da LogP 1.71 TPSA 141.4	✓ Ro5	Alert	`CC[C@@]1(O)C[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)ccc…`
ZINC102100703	0.627	396.4 Da LogP 2.00 TPSA 121.1	✓ Ro5	Alert	`CC[C@]1(O)C[C@@H](O)c2c(cc3c(c2O)C(=O)c2ccccc2C…`
ZINC102100711	0.627	396.4 Da LogP 2.00 TPSA 121.1	✓ Ro5	Alert	`CC[C@]1(O)C[C@H](O)c2c(cc3c(c2O)C(=O)c2ccccc2C3…`
ZINC6667726	0.627	396.4 Da LogP 2.00 TPSA 121.1	✓ Ro5	Alert	`CC[C@]1(O)C[C@H](O)c2c(cc3c(c2O)C(=O)c2ccccc2C3…`
ZINC6667728	0.627	396.4 Da LogP 2.00 TPSA 121.1	✓ Ro5	Alert	`CC[C@]1(O)C[C@@H](O)c2c(cc3c(c2O)C(=O)c2ccccc2C…`
ZINC2112807199	0.563	412.4 Da LogP 1.71 TPSA 141.4	✓ Ro5	Alert	`CC[C@]1(O)C[C@@H](O)c2cc3c(c(O)c2[C@H]1C(=O)OC)…`
ZINC2112807200	0.563	412.4 Da LogP 1.71 TPSA 141.4	✓ Ro5	Alert	`CC[C@]1(O)C[C@H](O)c2cc3c(c(O)c2[C@@H]1C(=O)OC)…`
ZINC2112807201	0.563	412.4 Da LogP 1.71 TPSA 141.4	✓ Ro5	Alert	`CC[C@]1(O)C[C@@H](O)c2cc3c(c(O)c2[C@@H]1C(=O)OC…`
ZINC2112807202	0.563	412.4 Da LogP 1.71 TPSA 141.4	✓ Ro5	Alert	`CC[C@]1(O)C[C@H](O)c2cc3c(c(O)c2[C@H]1C(=O)OC)C…`
ZINC2048392601	0.532	442.4 Da LogP 0.59 TPSA 178.7	✓ Ro5	Alert	`COC(=O)[C@H]1c2c(O)c3c(c(O)c2[C@H](O)C[C@]1(O)C…`
ZINC5218088	0.524	428.4 Da LogP 1.41 TPSA 161.6	✓ Ro5	Alert	`CC[C@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@@H]1C(=O)…`
ZINC5218089	0.524	428.4 Da LogP 1.41 TPSA 161.6	✓ Ro5	Alert	`CC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@@H]1C(=O…`
ZINC5218090	0.524	428.4 Da LogP 1.41 TPSA 161.6	✓ Ro5	Alert	`CC[C@]1(O)C[C@@H](O)c2c(O)c3c(c(O)c2[C@@H]1C(=O…`
ZINC5218091	0.524	428.4 Da LogP 1.41 TPSA 161.6	✓ Ro5	Alert	`CC[C@@]1(O)C[C@@H](O)c2c(O)c3c(c(O)c2[C@@H]1C(=…`

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.

KP13_04236

Overview

Target profile

Selected Druggability evidence

Sequence

Functional Annotations

Gene Ontology (GO)

Sequence Features

3D Structure

Structural evidence

Pockets (FPOCKET)

Pockets (P2RANK)

Pockets (FPOCKET)

Pockets (P2RANK)

Ligand evidence