Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: KP13_02133
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46136.1
Status: annotated
Amino acids: 312
Structure source: AlphaFold + ColabFold

GO

GO:0043190 A complex for the transport of metabolites into and out of the cell, typically comprised of four domains; two membrane-associated domains and two ATP-binding domains at the intracellular face of the membrane, that form a central pore through the plasma membrane. Each of the four core domains may be encoded as a separate polypeptide or the domains can be fused in any one of a number of ways into multidomain polypeptides. In Bacteria and Archaebacteria, ABC transporters also include substrate binding proteins to bind substrate external to the cytoplasm and deliver it to the transporter. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. GO:0015716 The directed movement of phosphonates into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. A phosphonate is any salt, anion, or ester of phosphonic acid (HPO(OH)2).

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: Periplasmic
ColabFold pLDDT: 92.8

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 0.848

Structure A0A0H3GNU5

Pocket Pocket 1

P2Rank 0.887

Structure A0A0H3GNU5

Pocket Pocket 1

ColabFold model

FPocket 0.887 · Pocket 1

P2Rank 0.894 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 37 / 4744 genomes with a hit

Normalized 0.008

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

3

GO:0043190 A complex for the transport of metabolites into and out of the cell, typically comprised of four domains; two membrane-associated domains and two ATP-binding domains at the intracellular face of the membrane, that form a central pore through the plasma membrane. Each of the four core domains may be encoded as a separate polypeptide or the domains can be fused in any one of a number of ways into multidomain polypeptides. In Bacteria and Archaebacteria, ABC transporters also include substrate binding proteins to bind substrate external to the cytoplasm and deliver it to the transporter.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0015716 The directed movement of phosphonates into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. A phosphonate is any salt, anion, or ester of phosphonic acid (HPO(OH)2).

Sequence Features

Domain/signature hits from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
1	26	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
1	272	NCBIfam	TIGR01098	phosphate/phosphite/phosphonate ABC transporter substrate-binding protein
1	272	InterPro	IPR005770	Phosphate/phosphite/phosphonate ABC transporter, periplasmic binding protein
1	5	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
37	288	Pfam	PF12974	ABC transporter, phosphonate, periplasmic substrate-binding protein
17	308	PANTHER	PTHR35841	PHOSPHONATES-BINDING PERIPLASMIC PROTEIN
1	26	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
6	17	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
11	307	NCBIfam	TIGR03431	phosphonate ABC transporter substrate-binding protein
11	307	InterPro	IPR017797	Phosphonate ABC transporter, substrate-binding protein
1	26	Phobius	SIGNAL_PEPTIDE	Signal peptide region
7	26	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
27	312	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
121	247	Gene3D	G3DSA:3.40.190.10	-
35	274	Gene3D	G3DSA:3.40.190.10	-
1	27	SignalP_EUK	SignalP-noTM	SignalP-noTM
49	303	SUPERFAMILY	SSF53850	Periplasmic binding protein-like II
18	26	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
29	302	CDD	cd01071	PBP2_PhnD_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_A0A0H3GNU5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02133	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				0.848
17				0.359
6				0.297

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				14.59	0.727

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				0.887
16				0.529
17				0.209

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				17.03	0.794

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.

17 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
2PO	5O2J	O69052	80.0 Da LogP -1.90 TPSA 63.2	✓ Ro5	✓ Clean	`[O-]P(=O)[O-]`
78T	5LV1	A3PDP9	81.0 Da LogP -1.27 TPSA 60.4	✓ Ro5	✓ Clean	`OP(=O)[O-]`
BTB	6GHQ	O69061	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
GB	5O37	O69052	96.0 Da LogP -0.21 TPSA 57.5	✓ Ro5	✓ Clean	`CP(=O)(O)O`
HP4	5ME4	O69061	65.0 Da LogP -0.98 TPSA 40.1	✓ Ro5	✓ Clean	`[O-][PH2]=O`
P7I	3P7I	Q1R3F7	125.1 Da LogP -0.88 TPSA 83.5	✓ Ro5	✓ Clean	`C(CP(=O)(O)O)N`

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
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC96639846	0.600	265.3 Da LogP 3.02 TPSA 83.6	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCP(=O)(O)O`
ZINC2381636	0.529	218.1 Da LogP 0.12 TPSA 115.1	✓ Ro5	✓ Clean	`O=P(O)(O)CCCCP(=O)(O)O`
ZINC31962397	0.529	204.1 Da LogP -0.27 TPSA 115.1	✓ Ro5	✓ Clean	`O=P(O)(O)CCCP(=O)(O)O`
ZINC2334905	0.522	261.4 Da LogP 1.10 TPSA 63.9	✓ Ro5	✓ Clean	`CC(C)CCN(CCC(C)C)C(CO)(CO)CO`
ZINC3159953	0.522	261.4 Da LogP 1.38 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCN(CCCCC)C(CO)(CO)CO`
ZINC34227522	0.500	302.2 Da LogP 2.46 TPSA 115.1	✓ Ro5	✓ Clean	`O=P(O)(O)CCCCCCCCCCP(=O)(O)O`
ZINC34744001	0.500	274.2 Da LogP 1.68 TPSA 115.1	✓ Ro5	✓ Clean	`O=P(O)(O)CCCCCCCCP(=O)(O)O`
ZINC5297554	0.500	289.5 Da LogP 2.16 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCN(CCCCCC)C(CO)(CO)CO`
ZINC97941822	0.500	317.5 Da LogP 2.94 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCCN(CCCCCCC)C(CO)(CO)CO`
ZINC97942927	0.500	373.6 Da LogP 4.51 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCCCCN(CCCCCCCCC)C(CO)(CO)CO`

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_02133

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