Protein profile

KP13_05468

ABC superfamily ATP binding cassette transporter

Genome: KpKP13

Gene: AHE44473.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GQ47

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Amino acids 311

Annotations 1

Features 13

PDB binders 2

Druggability 0.223

Overview

Basic information about this protein and its source genome.

Accession: KP13_05468
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44473.1
Status: annotated
Amino acids: 311
Structure source: AlphaFold + ColabFold

GO:0009228 The chemical reactions and pathways resulting in the formation of thiamine (vitamin B1), a water soluble vitamin present in fresh vegetables and meats, especially liver.

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: Unknown
ColabFold pLDDT: 94.22

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 0.223

Structure A0A0H3GQ47

Pocket Pocket 10

P2Rank 0.888

Structure A0A0H3GQ47

Pocket Pocket 1

ColabFold model

FPocket 0.739 · Pocket 1

P2Rank 0.696 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 29 / 4744 genomes with a hit

Normalized 0.006

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0009228 The chemical reactions and pathways resulting in the formation of thiamine (vitamin B1), a water soluble vitamin present in fresh vegetables and meats, especially liver.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
1	21	Phobius	SIGNAL_PEPTIDE	Signal peptide region
27	291	Gene3D	G3DSA:3.40.190.10	-
5	16	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	303	PANTHER	PTHR31528	4-AMINO-5-HYDROXYMETHYL-2-METHYLPYRIMIDINE PHOSPHATE SYNTHASE THI11-RELATED
1	303	InterPro	IPR027939	NMT1/THI5 family
34	244	Pfam	PF09084	NMT1/THI5 like
34	244	InterPro	IPR015168	SsuA/THI5-like
1	21	SignalP_EUK	SignalP-noTM	SignalP-noTM
26	303	SUPERFAMILY	SSF53850	Periplasmic binding protein-like II
106	207	Gene3D	G3DSA:3.40.190.10	-
17	21	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
22	311	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	4	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.

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_A0A0H3GQ47	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05468	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
10				0.223

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				18.23	0.818

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				0.739

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	11.28	0.604
2	3.3	0.116
3	0.6	0.0

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.

37 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
NFM	3IX1	Q9K9G5	166.2 Da LogP -0.39 TPSA 80.9	✓ Ro5	✓ Clean	`Cc1ncc(c(n1)N)CNC=O`
VIB	4NMY	Q187U0	265.4 Da LogP 0.61 TPSA 75.9	✓ Ro5	✓ Clean	`Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO`

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
ZINC231372391	0.773	264.4 Da LogP 1.33 TPSA 49.9	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO)c2C)c(C)n1`
ZINC1673584	0.766	279.4 Da LogP 0.86 TPSA 75.9	✓ Ro5	✓ Clean	`CCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1`
ZINC1694013	0.750	281.4 Da LogP 0.31 TPSA 85.1	✓ Ro5	✓ Clean	`COc1ncc(C[n+]2csc(CCO)c2C)c(N)n1`
ZINC1694197	0.735	295.4 Da LogP 0.70 TPSA 85.1	✓ Ro5	✓ Clean	`CCOc1ncc(C[n+]2csc(CCO)c2C)c(N)n1`
ZINC13540412	0.717	251.3 Da LogP 0.30 TPSA 75.9	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1cncnc1N`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC59481311	0.694	279.3 Da LogP 1.42 TPSA 79.3	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO)c2C)c(N=O)n1`
ZINC13983227	0.681	264.4 Da LogP 1.21 TPSA 63.0	✓ Ro5	✓ Clean	`Cc1ccc(C[n+]2csc(CCO)c2C)c(N)n1`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC14686440	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC13520371	0.588	266.3 Da LogP 0.32 TPSA 69.9	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO)c2C)c(=O)[nH]1`
ZINC15449131	0.580	265.4 Da LogP 0.61 TPSA 75.9	✓ Ro5	✓ Clean	`Cc1nc(N)cc(C[n+]2csc(CCO)c2C)n1`
ZINC13398039	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC2528012	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC101834499	0.571	387.5 Da LogP 2.59 TPSA 82.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOC(=O)[C@@H]3C[C@H]4CC[C@H]3…`
ZINC101834506	0.571	387.5 Da LogP 2.59 TPSA 82.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOC(=O)[C@H]3C[C@H]4CC[C@H]3C…`
ZINC146315135	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@@](O)(CC(=O)O)C(=O)O`
ZINC146315336	0.560	204.2 Da LogP 0.86 TPSA 94.8	✓ Ro5	✓ Clean	`CCCCC[C@](O)(CC(=O)O)C(=O)O`
ZINC1850353	0.556	206.1 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC(O)(CC(=O)O)CC(=O)O`
ZINC90487574	0.548	262.7 Da LogP 2.31 TPSA 63.8	✓ Ro5	✓ Clean	`Cc1ncc(CNCc2ccc(Cl)cc2)c(N)n1`
ZINC100312511	0.545	441.6 Da LogP 3.77 TPSA 82.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOC(=O)C34C[C@H]5C[C@@H](CC(C…`
ZINC100471563	0.537	455.6 Da LogP 4.16 TPSA 82.0	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCOC(=O)CC34C[C@H]5C[C@@H](CC(…`
ZINC13398014	0.522	220.2 Da LogP -1.07 TPSA 110.1	✓ Ro5	✓ Clean	`COC(=O)CC(O)(CC(=O)OC)C(=O)O`
ZINC3861629	0.522	206.1 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C(O)(CC(=O)O)CC(=O)O`
ZINC13520374	0.517	426.3 Da LogP 0.97 TPSA 163.2	✓ Ro5	✓ Clean	`Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)O)c2C)…`
ZINC1644960	0.513	203.2 Da LogP -0.24 TPSA 106.2	✓ Ro5	✓ Clean	`Cc1ncc(CS(=O)(=O)O)c(N)n1`
ZINC585135011	0.511	237.3 Da LogP 0.97 TPSA 92.9	✓ Ro5	✓ Clean	`CCCCNC(=O)NCc1cnc(C)nc1N`
ZINC100969993	0.500	359.5 Da LogP 2.70 TPSA 123.9	✓ Ro5	✓ Clean	`CCCCCCCCCCCCNC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC100969996	0.500	359.5 Da LogP 2.70 TPSA 123.9	✓ Ro5	✓ Clean	`CCCCCCCCCCCCNC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC1711854	0.500	248.2 Da LogP -0.13 TPSA 149.2	✓ Ro5	✓ Clean	`O=C(O)CC(CC(=O)O)(CC(=O)O)CC(=O)O`
ZINC4110282	0.500	234.3 Da LogP 1.93 TPSA 24.1	✓ Ro5	✓ Clean	`Cc1c(CCO)sc[n+]1Cc1ccccc1`

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.