Protein profile

KP13_02369

putative aliphatic sulfonates-binding protein

Genome: KpKP13

Gene: AHE42940.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GXI7

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Amino acids 313

Annotations 3

Features 18

PDB binders 3

Druggability 0.229

Overview

Basic information about this protein and its source genome.

Accession: KP13_02369
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42940.1
Status: annotated
Amino acids: 313
Structure source: AlphaFold + ColabFold

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0042626 Primary active transporter of a solute across a membrane, via the reaction: ATP + H2O = ADP + phosphate, to directly drive the transport of a substance across a membrane. The transport protein may be transiently phosphorylated (P-type transporters), or not (ABC-type transporters and other families of transporters). Primary active transport occurs up the solute's concentration gradient and is driven by a primary energy source. GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria).

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: 93.39

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 0.229

Structure A0A0H3GXI7

Pocket Pocket 5

P2Rank 0.77

Structure A0A0H3GXI7

Pocket Pocket 1

ColabFold model

FPocket 0.384 · Pocket 17

P2Rank 0.937 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 36 / 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)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0042626 Primary active transporter of a solute across a membrane, via the reaction: ATP + H2O = ADP + phosphate, to directly drive the transport of a substance across a membrane. The transport protein may be transiently phosphorylated (P-type transporters), or not (ABC-type transporters and other families of transporters). Primary active transport occurs up the solute's concentration gradient and is driven by a primary energy source.
GO:0042597 The region between the inner (cytoplasmic) and outer membrane (Gram-negative Bacteria) or cytoplasmic membrane and cell wall (Fungi and Gram-positive Bacteria).

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
8	16	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	22	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
108	207	FunFam	G3DSA:3.40.190.10:FF:000050	Sulfonate ABC transporter substrate-binding protein
1	7	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
4	300	PANTHER	PTHR30024	ALIPHATIC SULFONATES-BINDING PROTEIN-RELATED
52	247	Pfam	PF09084	NMT1/THI5 like
52	247	InterPro	IPR015168	SsuA/THI5-like
25	256	SUPERFAMILY	SSF53850	Periplasmic binding protein-like II
30	303	Gene3D	G3DSA:3.40.190.10	-
28	308	NCBIfam	TIGR01728	aliphatic sulfonate ABC transporter substrate-binding protein
28	308	InterPro	IPR010067	Aliphatic sulfonates-binding protein
108	207	Gene3D	G3DSA:3.40.190.10	-
23	313	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	24	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
27	247	SMART	SM00062	AABind_6
27	247	InterPro	IPR001638	Solute-binding protein family 3/N-terminal domain of MltF
1	22	Phobius	SIGNAL_PEPTIDE	Signal peptide region
17	22	Phobius	SIGNAL_PEPTIDE_C_REGION	C-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_A0A0H3GXI7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02369	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
5				0.229

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				10.49	0.564
2				2.31	0.059

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
17				0.384

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				21.83	0.874

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.

33 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
LUQ	6ST0	Q47537	182.2 Da LogP -2.05 TPSA 109.5	✓ Ro5	✓ Clean	`C(CS(=O)(=O)O)NCC(=O)N`
P7I	6SSY	Q47537	125.1 Da LogP -0.88 TPSA 83.5	✓ Ro5	✓ Clean	`C(CP(=O)(O)O)N`
TAU	6STL	Q47537	125.1 Da LogP -1.17 TPSA 80.4	✓ Ro5	✓ Clean	`C(CS(=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
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`
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(=…`
ZINC59471161	0.600	265.4 Da LogP 2.73 TPSA 80.4	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCS(=O)(=O)O`
ZINC96639846	0.600	265.3 Da LogP 3.02 TPSA 83.6	✓ Ro5	✓ Clean	`NCCCCCCCCCCCCP(=O)(O)O`
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`
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`
ZINC1763010	0.529	218.3 Da LogP -0.46 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCS(=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`
ZINC5225211	0.529	204.2 Da LogP -0.85 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCS(=O)(=O)O`
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`
ZINC396177158	0.522	257.3 Da LogP -1.12 TPSA 108.1	✓ Ro5	✓ Clean	`NCCOCCOCCOCCS(=O)(=O)O`
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`
ZINC2381412	0.500	246.1 Da LogP 0.90 TPSA 115.1	✓ Ro5	✓ Clean	`O=P(O)(O)CCCCCCP(=O)(O)O`
ZINC2569998	0.500	232.1 Da LogP 0.51 TPSA 115.1	✓ Ro5	✓ Clean	`O=P(O)(O)CCCCCP(=O)(O)O`
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`
ZINC38594934	0.500	330.3 Da LogP 3.24 TPSA 115.1	✓ Ro5	✓ Clean	`O=P(O)(O)CCCCCCCCCCCCP(=O)(O)O`
ZINC5113156	0.500	246.3 Da LogP 0.32 TPSA 108.7	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCCCS(=O)(=O)O`

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.