Protein profile

KP13_01626

putative isochorismatase family protein

Genome: KpKP13

Gene: AHE43851.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GQ66

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Amino acids 188

Annotations 1

Features 9

PDB binders 5

Druggability 0.723

Overview

Basic information about this protein and its source genome.

Accession: KP13_01626
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43851.1
Status: annotated
Amino acids: 188
Structure source: AlphaFold + ColabFold

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 45.81
DEG E-value: 4.44e-49
Localization: Cytoplasmic
ColabFold pLDDT: 97.47

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 0.723

Structure A0A0H3GQ66

Pocket Pocket 7

P2Rank 0.764

Structure A0A0H3GQ66

Pocket Pocket 1

ColabFold model

FPocket 0.695 · Pocket 10

P2Rank 0.758 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 88 / 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.

1 GO

Gene Ontology (GO)

GO:0016787 Catalysis of the hydrolysis of various bonds, e.g. C-O, C-N, C-C, phosphoric anhydride bonds, etc.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
4	188	SUPERFAMILY	SSF52499	Isochorismatase-like hydrolases
4	188	InterPro	IPR036380	Isochorismatase-like superfamily
10	172	CDD	cd00431	cysteine_hydrolases
1	188	FunFam	G3DSA:3.40.50.850:FF:000005	Isochorismatase hydrolase
1	187	Gene3D	G3DSA:3.40.50.850	-
1	187	InterPro	IPR036380	Isochorismatase-like superfamily
5	188	PANTHER	PTHR43540	PEROXYUREIDOACRYLATE/UREIDOACRYLATE AMIDOHYDROLASE-RELATED
9	183	Pfam	PF00857	Isochorismatase family
9	183	InterPro	IPR000868	Isochorismatase-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_A0A0H3GQ66	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01626	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
7				0.723
8				0.651

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				14.06	0.71

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				0.695
8				0.334

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				15.27	0.75

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.

55 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
BTB	5BK6	Q1M7F4	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
C5J	6XJM	H8ZKV9	103.1 Da LogP -1.27 TPSA 98.2	✓ Ro5	✓ Clean	`C(=O)(N)NC(=O)N`
CAD	3S2S	Q8DSG2	138.0 Da LogP 0.11 TPSA 37.3	✓ Ro5	✓ Clean	`C[As](=O)(C)O`
NCA	3O94	A0A0H2UR34	122.1 Da LogP 0.18 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)N`
NH4	3HB7	A6TWT6	18.0 Da LogP 0.38 TPSA 36.5	✓ Ro5	✓ Clean	`[NH4+]`

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`
ZINC1592410	0.708	212.2 Da LogP 1.54 TPSA 59.9	✓ Ro5	Alert	`O=C(C(=O)c1cccnc1)c1cccnc1`
ZINC116431	0.636	241.2 Da LogP 1.43 TPSA 85.1	✓ Ro5	✓ Clean	`NC(=O)c1ccc(NC(=O)c2cccnc2)cc1`
ZINC10030294	0.618	241.2 Da LogP 1.43 TPSA 85.1	✓ Ro5	✓ Clean	`NC(=O)c1cccc(NC(=O)c2cccnc2)c1`
ZINC8379324	0.618	284.3 Da LogP 0.53 TPSA 128.2	✓ Ro5	✓ Clean	`NC(=O)c1cc(NC(=O)c2cccnc2)cc(C(N)=O)c1`
ZINC100083979	0.607	226.2 Da LogP 1.93 TPSA 59.9	✓ Ro5	✓ Clean	`O=C(CC(=O)c1cccnc1)c1cccnc1`
ZINC95951757	0.607	240.3 Da LogP 0.50 TPSA 102.5	✓ Ro5	✓ Clean	`N/C(=N\N=C(/N)c1cccnc1)c1cccnc1`
ZINC1698713	0.600	272.3 Da LogP 1.49 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(OCCOC(=O)c1cccnc1)c1cccnc1`
ZINC100077468	0.567	225.2 Da LogP 2.54 TPSA 47.0	✓ Ro5	✓ Clean	`O=C(CC(=O)c1cccnc1)c1ccccc1`
ZINC101814612	0.563	225.2 Da LogP 2.86 TPSA 50.2	✓ Ro5	✓ Clean	`O=C(/C=C(\O)c1cccnc1)c1ccccc1`
ZINC1997173	0.563	286.3 Da LogP 1.88 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(OCCCOC(=O)c1cccnc1)c1cccnc1`
ZINC127526	0.556	241.2 Da LogP 1.43 TPSA 85.1	✓ Ro5	✓ Clean	`NC(=O)c1ccccc1NC(=O)c1cccnc1`
ZINC1582115	0.548	270.3 Da LogP 0.64 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(NCCNC(=O)c1cccnc1)c1cccnc1`
ZINC241589	0.548	200.2 Da LogP 1.70 TPSA 52.1	✓ Ro5	✓ Clean	`O=C(Oc1cccnc1)c1cccnc1`
ZINC3077252	0.548	318.3 Da LogP 2.98 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1cccnc1`
ZINC3150114	0.548	296.3 Da LogP 1.07 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(c1cccnc1)N1CCN(C(=O)c2cccnc2)CC1`
ZINC65751	0.545	318.3 Da LogP 2.98 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(Nc1cccc(NC(=O)c2cccnc2)c1)c1cccnc1`
ZINC8288513	0.545	348.4 Da LogP 3.19 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(OCc1ccc(COC(=O)c2cccnc2)cc1)c1cccnc1`
ZINC18161669	0.543	241.3 Da LogP 1.56 TPSA 77.6	✓ Ro5	✓ Clean	`N/C(=N\OC(=O)c1ccccc1)c1cccnc1`
ZINC82205	0.543	204.3 Da LogP 2.00 TPSA 56.0	✓ Ro5	✓ Clean	`CC(C)(C)C(=O)/C=C(\N)c1cccnc1`
ZINC152815394	0.541	242.2 Da LogP 0.83 TPSA 98.0	✓ Ro5	✓ Clean	`NC(=O)c1cccc(NC(=O)c2cccnc2)n1`
ZINC1722453	0.531	225.2 Da LogP 2.52 TPSA 47.0	✓ Ro5	✓ Clean	`CC(=O)c1ccc(C(=O)c2cccnc2)cc1`
ZINC235763	0.531	201.2 Da LogP 2.45 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1ccc(F)cc1)c1cccnc1`
ZINC2584594	0.531	262.1 Da LogP 3.08 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1ccc(Br)cc1)c1cccnc1`
ZINC2748110	0.531	318.3 Da LogP 2.98 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1NC(=O)c1cccnc1)c1cccnc1`
ZINC394834	0.531	217.7 Da LogP 2.97 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1ccc(Cl)cc1)c1cccnc1`
ZINC45028795	0.531	252.1 Da LogP 3.62 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1cccnc1)c1c(Cl)cccc1Cl`
ZINC45028802	0.531	211.3 Da LogP 2.93 TPSA 30.0	✓ Ro5	✓ Clean	`Cc1cccc(C)c1C(=O)c1cccnc1`
ZINC103568534	0.529	226.2 Da LogP 2.26 TPSA 63.1	✓ Ro5	✓ Clean	`O=C(/C=C(\O)c1cccnc1)c1ccncc1`
ZINC13208874	0.529	214.2 Da LogP 1.83 TPSA 52.1	✓ Ro5	✓ Clean	`O=C(OCc1cccnc1)c1cccnc1`
ZINC1714962	0.529	302.3 Da LogP 0.85 TPSA 98.6	✓ Ro5	✓ Clean	`O=C(OCC(O)COC(=O)c1cccnc1)c1cccnc1`
ZINC5013042	0.528	242.2 Da LogP 0.95 TPSA 90.5	✓ Ro5	✓ Clean	`N/C(=N\OC(=O)c1ccncc1)c1cccnc1`
ZINC47360984	0.526	228.3 Da LogP 1.76 TPSA 65.2	✓ Ro5	✓ Clean	`NC(=O)c1cccc(OCc2cccnc2)c1`
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`
ZINC1541026	0.515	284.3 Da LogP 1.03 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(NCCCNC(=O)c1cccnc1)c1cccnc1`
ZINC1541027	0.515	298.3 Da LogP 1.42 TPSA 84.0	✓ Ro5	✓ Clean	`O=C(NCCCCNC(=O)c1cccnc1)c1cccnc1`
ZINC2382313354	0.515	340.4 Da LogP 4.27 TPSA 59.9	✓ Ro5	✓ Clean	`O=C(C=Cc1ccc(C=CC(=O)c2cccnc2)cc1)c1cccnc1`
ZINC25692080	0.515	340.4 Da LogP 4.27 TPSA 59.9	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccc(/C=C/C(=O)c2cccnc2)cc1)c1cccnc1`
ZINC3153101	0.515	274.3 Da LogP 4.06 TPSA 33.2	✓ Ro5	✓ Clean	`O=C(c1cccnc1)N(c1ccccc1)c1ccccc1`
ZINC34403957	0.515	259.3 Da LogP 3.98 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1ccc(-c2ccccc2)cc1)c1cccnc1`
ZINC3654376	0.515	200.2 Da LogP 1.12 TPSA 67.8	✓ Ro5	✓ Clean	`O=C(Nc1ncccn1)c1cccnc1`
ZINC37745990	0.515	211.3 Da LogP 2.93 TPSA 30.0	✓ Ro5	✓ Clean	`Cc1cc(C)cc(C(=O)c2cccnc2)c1`
ZINC394119	0.515	206.3 Da LogP 2.34 TPSA 33.2	✓ Ro5	✓ Clean	`CC(C)N(C(=O)c1cccnc1)C(C)C`
ZINC45028796	0.515	252.1 Da LogP 3.62 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1cccnc1)c1cc(Cl)cc(Cl)c1`
ZINC4566998	0.515	340.4 Da LogP 4.27 TPSA 59.9	✓ Ro5	✓ Clean	`O=C(/C=C\c1ccc(/C=C\C(=O)c2cccnc2)cc1)c1cccnc1`
ZINC4771102	0.515	217.7 Da LogP 2.97 TPSA 30.0	✓ Ro5	✓ Clean	`O=C(c1cccnc1)c1ccccc1Cl`
ZINC5224194	0.515	340.4 Da LogP 4.27 TPSA 59.9	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(/C=C/C(=O)c2cccnc2)cc1)c1cccnc1`
ZINC670700	0.515	437.5 Da LogP 4.23 TPSA 113.1	✓ Ro5	✓ Clean	`O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1ccc(NC(=O)c2ccc…`
ZINC91366305	0.514	200.2 Da LogP 0.64 TPSA 81.8	✓ Ro5	✓ Clean	`NC(=O)c1cncc(-c2cccnn2)c1`

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.