Protein profile

KP13_05547

Phosphotriesterase family protein

Genome: KpKP13

Gene: AHE44553.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GSY9

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Amino acids 359

Annotations 3

Features 17

PDB binders 24

Druggability 0.662

Overview

Basic information about this protein and its source genome.

Accession: KP13_05547
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44553.1
Status: annotated
Amino acids: 359
Structure source: AlphaFold + ColabFold

GO:0016788 Catalysis of the hydrolysis of any ester bond. GO:0008270 Binding to a zinc ion (Zn). GO:0009056 A cellular process consisting of the biochemical pathways by which a living organism breaks down substances. This includes the breakdown of carbon compounds with the liberation of energy for use by the cell or organism.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.519
Human E-value: 3.5999999999999997e-35
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 96.26

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 0.662

Structure A0A0H3GSY9

Pocket Pocket 5

P2Rank 0.909

Structure A0A0H3GSY9

Pocket Pocket 1

ColabFold model

FPocket 0.493 · Pocket 1

P2Rank 0.923 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 11 / 4744 genomes with a hit

Normalized 0.002

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0016788 Catalysis of the hydrolysis of any ester bond.
GO:0008270 Binding to a zinc ion (Zn).
GO:0009056 A cellular process consisting of the biochemical pathways by which a living organism breaks down substances. This includes the breakdown of carbon compounds with the liberation of energy for use by the cell or organism.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
34	42	ProSitePatterns	PS01322	Phosphotriesterase family signature 1.
34	42	InterPro	IPR017947	Aryldialkylphosphatase, zinc-binding site
31	357	Pfam	PF02126	Phosphotriesterase family
31	357	InterPro	IPR001559	Phosphotriesterase
18	74	PIRSF	PIRSF016839	PhP
18	74	InterPro	IPR001559	Phosphotriesterase
72	359	PIRSF	PIRSF016839	PhP
72	359	InterPro	IPR001559	Phosphotriesterase
19	359	ProSiteProfiles	PS51347	Phosphotriesterase family profile.
19	359	InterPro	IPR001559	Phosphotriesterase
12	358	Gene3D	G3DSA:3.20.20.140	-
18	358	SUPERFAMILY	SSF51556	Metallo-dependent hydrolases
18	358	InterPro	IPR032466	Metal-dependent hydrolase
34	357	CDD	cd00530	PTE
34	357	InterPro	IPR001559	Phosphotriesterase
18	357	PANTHER	PTHR10819	PHOSPHOTRIESTERASE-RELATED
18	357	InterPro	IPR001559	Phosphotriesterase

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_A0A0H3GSY9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05547	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				0.662

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				22.42	0.881
2				1.38	0.017

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				0.493

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				23.62	0.891
2				1.71	0.03

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.

74 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
9ON	6FS3	P0A434	146.1 Da LogP 0.57 TPSA 74.6	✓ Ro5	✓ Clean	`C[C@@H](CCC(=O)O)C(=O)O`
BEZ	3RHG	B4EXV8	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
BTB	2OB3	P0A434	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
BUA	4QSF	B4EXV8	88.1 Da LogP 0.87 TPSA 37.3	✓ Ro5	✓ Clean	`CCCC(=O)O`
CAC	2O4M	P0A434	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
D6K	6FFW	P0A434	146.2 Da LogP 0.87 TPSA 38.7	✓ Ro5	✓ Clean	`C[C@@H]1C[C@H](OC(O1)(C)C)O`
DII	1EZ2	P0A434	180.2 Da LogP 2.66 TPSA 35.5	✓ Ro5	✓ Clean	`CC(C)OP(=O)(C)OC(C)C`
DPF	2R1K	Q93LD7	154.1 Da LogP 1.16 TPSA 55.8	✓ Ro5	✓ Clean	`CCOP(=O)(O)OCC`
DPJ	2R1L	Q93LD7	170.2 Da LogP 1.28 TPSA 38.7	✓ Ro5	✓ Clean	`CCOP(=S)(O)OCC`
DTV	3K2G	Q3IVY4	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@H]([C@@H](CS)O)O)S`
DZZ	2D2G	Q93LD7	142.1 Da LogP 0.50 TPSA 38.7	✓ Ro5	✓ Clean	`COP(=S)(O)OC`
E4T	6FRZ	P0A434	162.2 Da LogP -0.83 TPSA 80.9	✓ Ro5	✓ Clean	`CC1CC(CC(C1)(O)O)(O)O`
E8N	6FWE	P0A434	126.2 Da LogP 3.37 TPSA 0.0	✓ Ro5	✓ Clean	`CCC1(CCCCC1)C`
E9E	6FWE	P0A434	138.1 Da LogP 1.49 TPSA 35.5	✓ Ro5	✓ Clean	`CCO[P@](=O)(C)OC`
EBP	1DPM	P0A434	242.3 Da LogP 3.76 TPSA 35.5	✓ Ro5	✓ Clean	`CCOP(=O)(Cc1ccc(cc1)C)OCC`
EFS	3CAK	P0A434	126.0 Da LogP 0.12 TPSA 66.8	✓ Ro5	✓ Clean	`CCOP(=O)(O)O`
EPL	2R1N	Q93LD7	260.2 Da LogP 3.26 TPSA 54.0	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)Oc1ccc(cc1)OC`
HLN	4E3T	P0A434	292.3 Da LogP 4.98 TPSA 46.5	✓ Ro5	✓ Clean	`CCCCCCP(=O)(O)Oc1ccc2ccccc2c1`
PEL	1EYW	P0A434	122.2 Da LogP 1.22 TPSA 20.2	✓ Ro5	✓ Clean	`c1ccc(cc1)CCO`
QMP	3URN	P0A434	178.2 Da LogP 2.15 TPSA 46.5	✓ Ro5	✓ Clean	`CP(=O)(O)OC1CCCCC1`
TA8	6FU6	P0A434	290.3 Da LogP 0.75 TPSA 149.2	✓ Ro5	✓ Clean	`C[C@@H](C[C@@H](C[C@H](CCC(=O)O)C(=O)O)C(=O)O)C…`
TEN	1EYW	P0A434	182.2 Da LogP 2.20 TPSA 44.8	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)OCC`
TZZ	2D2H	Q93LD7	140.1 Da LogP 1.03 TPSA 44.8	✓ Ro5	✓ Clean	`COP(=O)(OC)OC`
VX	6G3M	P0A434	124.1 Da LogP 0.84 TPSA 46.5	✓ Ro5	✓ Clean	`CCO[P@](=O)(C)O`

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
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3269660	0.824	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC2504355	0.778	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC5463312	0.778	234.1 Da LogP 1.28 TPSA 102.3	✓ Ro5	✓ Clean	`CCO[P@](=O)(O)O[P@](=O)(O)OCC`
ZINC44380814	0.714	274.4 Da LogP 4.56 TPSA 20.2	✓ Ro5	✓ Clean	`OCCc1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC5650786	0.700	264.6 Da LogP 3.90 TPSA 44.8	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)Oc1ccc(Cl)cc1`
ZINC115086873	0.688	209.2 Da LogP -1.08 TPSA 83.2	✓ Ro5	✓ Clean	`NOCCOCCOCCOCCO`
ZINC137432264	0.688	457.6 Da LogP -0.91 TPSA 129.3	1 viol.	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC146143823	0.688	237.3 Da LogP -1.00 TPSA 83.2	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCO`
ZINC1542984442	0.688	413.5 Da LogP -0.93 TPSA 120.1	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1565503710	0.688	254.3 Da LogP -0.03 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCS`
ZINC1580161	0.688	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	0.688	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	0.688	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1672966	0.688	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC1857792028	0.688	430.6 Da LogP 0.04 TPSA 94.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1857792057	0.688	474.6 Da LogP 0.06 TPSA 103.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC230494776	0.688	325.4 Da LogP -0.96 TPSA 101.6	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	0.688	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC38917157	0.688	210.3 Da LogP -0.04 TPSA 47.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCS`
ZINC44076059	0.688	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	0.688	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743	0.688	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860	0.688	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917	0.688	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC77271182	0.688	281.3 Da LogP -0.98 TPSA 92.4	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCO`
ZINC83253921	0.688	369.5 Da LogP -0.95 TPSA 110.9	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC90741446	0.688	386.5 Da LogP 0.02 TPSA 84.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC90741447	0.688	298.4 Da LogP -0.01 TPSA 66.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCS`
ZINC34057267	0.684	274.3 Da LogP 4.72 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC1719905	0.656	276.3 Da LogP 3.97 TPSA 44.8	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)Oc1ccc(SC)cc1`
ZINC2521487	0.656	308.3 Da LogP 2.65 TPSA 78.9	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)Oc1ccc(S(C)(=O)=O)cc1`
ZINC2524676	0.655	214.2 Da LogP 2.98 TPSA 35.5	✓ Ro5	✓ Clean	`COP(=O)(Cc1ccc(C)cc1)OC`
ZINC114185151	0.647	298.2 Da LogP 2.15 TPSA 108.7	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC144169243	0.647	281.3 Da LogP -1.37 TPSA 89.4	✓ Ro5	✓ Clean	`OCCOCCOCCNCCOCCOCCO`
ZINC205758716	0.647	457.6 Da LogP -1.31 TPSA 126.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCNCCOCCOCCOCCOCCO`
ZINC575441396	0.647	369.5 Da LogP -1.34 TPSA 107.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCNCCOCCOCCOCCO`
ZINC15894699	0.645	231.2 Da LogP 2.64 TPSA 57.7	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)Oc1ccncc1`
ZINC1689475	0.643	232.2 Da LogP 2.47 TPSA 54.0	✓ Ro5	✓ Clean	`COc1ccc(OP(=O)(OC)OC)cc1`
ZINC1681048	0.636	253.2 Da LogP 3.32 TPSA 59.3	✓ Ro5	✓ Clean	`CCOP(=O)(Cc1ccc(C#N)cc1)OCC`
ZINC2560503	0.636	234.4 Da LogP 4.34 TPSA 20.2	✓ Ro5	✓ Clean	`OCCCCCCCCCCc1ccccc1`
ZINC34522266	0.636	242.3 Da LogP 3.76 TPSA 35.5	✓ Ro5	✓ Clean	`CCOP(=O)(Cc1cccc(C)c1)OCC`
ZINC4963964	0.636	292.3 Da LogP 2.98 TPSA 61.8	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)Oc1ccc([S@@](C)=O)cc1`
ZINC5650787	0.636	292.3 Da LogP 2.98 TPSA 61.8	✓ Ro5	✓ Clean	`CCOP(=O)(OCC)Oc1ccc([S@](C)=O)cc1`

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.