Protein profile

KP13_03227

Monofunctional biosynthetic peptidoglycan transglycosylase

Genome: KpKP13

Gene: AHE42468.1 mtgA Structure source: AlphaFold + ColabFold UniProt A0A0H3H3L6

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Amino acids 241

Annotations 4

Features 18

PDB binders 9

Druggability 0.503

Overview

Basic information about this protein and its source genome.

Accession: KP13_03227
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42468.1 mtgA
Status: annotated
Amino acids: 241
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:0009252 The chemical reactions and pathways resulting in the formation of peptidoglycans, any of a class of glycoconjugates found in bacterial cell walls and consisting of long glycan strands of alternating residues of beta-(1,4) linked N-acetylglucosamine and N-acetylmuramic acid, cross-linked by short peptides. GO:0016763 Catalysis of the transfer of a pentosyl group from one compound (donor) to another (acceptor). GO:0009274 A protective structure outside the cytoplasmic membrane composed of peptidoglycan (also known as murein), a molecule made up of a glycan (sugar) backbone of repetitively alternating N-acetylglucosamine and N-acetylmuramic acid with short, attached, cross-linked peptide chains containing unusual amino acids. An example of this component is found in Escherichia coli.

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 (%): 58.128
DEG E-value: 4.2799999999999995e-84
Localization: CytoplasmicMembrane
ColabFold pLDDT: 93.99

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 0.503

Structure A0A0H3H3L6

Pocket Pocket 5

P2Rank 0.403

Structure A0A0H3H3L6

Pocket Pocket 1

ColabFold model

FPocket 0.312 · Pocket 9

P2Rank 0.263 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 196 / 4744 genomes with a hit

Normalized 0.041

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 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:0009252 The chemical reactions and pathways resulting in the formation of peptidoglycans, any of a class of glycoconjugates found in bacterial cell walls and consisting of long glycan strands of alternating residues of beta-(1,4) linked N-acetylglucosamine and N-acetylmuramic acid, cross-linked by short peptides.
GO:0016763 Catalysis of the transfer of a pentosyl group from one compound (donor) to another (acceptor).
GO:0009274 A protective structure outside the cytoplasmic membrane composed of peptidoglycan (also known as murein), a molecule made up of a glycan (sugar) backbone of repetitively alternating N-acetylglucosamine and N-acetylmuramic acid with short, attached, cross-linked peptide chains containing unusual amino acids. An example of this component is found in Escherichia coli.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
53	235	Gene3D	G3DSA:1.10.3810.10	-
53	235	InterPro	IPR036950	Penicillin binding protein transglycosylase domain
13	35	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
34	241	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
61	226	Pfam	PF00912	Transglycosylase
61	226	InterPro	IPR001264	Glycosyl transferase, family 51
7	238	PANTHER	PTHR30400	MONOFUNCTIONAL BIOSYNTHETIC PEPTIDOGLYCAN TRANSGLYCOSYLASE
7	238	InterPro	IPR011812	Biosynthetic peptidoglycan transglycosylase
11	232	Hamap	MF_00766	Biosynthetic peptidoglycan transglycosylase [mtgA].
11	232	InterPro	IPR011812	Biosynthetic peptidoglycan transglycosylase
14	25	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	13	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
53	230	SUPERFAMILY	SSF53955	Lysozyme-like
53	230	InterPro	IPR023346	Lysozyme-like domain superfamily
1	33	Phobius	SIGNAL_PEPTIDE	Signal peptide region
15	230	NCBIfam	TIGR02070	monofunctional biosynthetic peptidoglycan transglycosylase
15	230	InterPro	IPR011812	Biosynthetic peptidoglycan transglycosylase
26	33	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_A0A0H3H3L6	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03227	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				0.503
6				0.018
3				0.01
14				0.0

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	8.81	0.403
2	2.87	0.073
3	1.68	0.024
4	1.24	0.01

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
9				0.312
11				0.238

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	2.91	0.093
2	1.68	0.028
3	0.95	0.005

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.

59 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
1QW	6FTB	Q7A0I6	274.4 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@@H](CO)O`
5VW	5FGZ	P02919	352.4 Da LogP -2.29 TPSA 146.3	✓ Ro5	✓ Clean	`C1C[C@H](N(C[C@@H]1NOS(=O)(=O)O)C=O)C(=O)NO[C@H…`
63U	5HLA	P02919	349.4 Da LogP 0.39 TPSA 121.5	✓ Ro5	✓ Clean	`CC1=C(N[C@@H](SC1)[C@@H](C=O)NC(=O)[C@@H](c2ccc…`
63V	5HLD	P02919	338.4 Da LogP 1.13 TPSA 95.8	✓ Ro5	✓ Clean	`C=C1CS[C@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)Cc2cccs2`
AIX	5HL9	P02919	351.4 Da LogP 0.26 TPSA 121.5	✓ Ro5	✓ Clean	`CC1([C@@H](N[C@H](S1)[C@@H](C=O)NC(=O)[C@@H](c2…`
AZR	5HLB	P02919	437.5 Da LogP -1.23 TPSA 210.4	✓ Ro5	✓ Clean	`C[C@@H]([C@@H](C=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/…`
LDA	3DWK	Q8KHY3	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
LHI	3VMT	Q99T05	1833.3 Da LogP 14.29 TPSA 425.2	4 viol.	✓ Clean	`C[C@@H](C(=O)NCCOCCOCCNC(=O)CCCC[C@H]1[C@@H]2[C…`
M0E	3FWL	P02919	1580.6 Da LogP -2.25 TPSA 607.7	3 viol.	✓ Clean	`C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C…`

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
ZINC100297583	1.000	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC100503477	1.000	260.4 Da LogP 2.41 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC100503478	1.000	260.4 Da LogP 2.41 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC1849937	1.000	201.4 Da LogP 3.70 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)[O-]`
ZINC2008702	1.000	243.4 Da LogP 4.87 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2039372	1.000	229.4 Da LogP 4.48 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2516268	1.000	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@H](O)CO`
ZINC2516269	1.000	246.3 Da LogP 2.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC2516963	1.000	215.4 Da LogP 4.09 TPSA 23.1	✓ Ro5	✓ Clean	`CCCCCCCCCCC[N+](C)(C)[O-]`
ZINC2568190	1.000	232.3 Da LogP 1.63 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840883	1.000	302.5 Da LogP 3.58 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840884	1.000	302.5 Da LogP 3.58 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840889	1.000	316.5 Da LogP 3.97 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840890	1.000	316.5 Da LogP 3.97 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840891	1.000	330.5 Da LogP 4.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840892	1.000	330.5 Da LogP 4.36 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC38153421	1.000	246.3 Da LogP 2.02 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC72400435	1.000	344.5 Da LogP 4.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC77313111	1.000	344.5 Da LogP 4.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC8437476	1.000	274.4 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC8437478	1.000	274.4 Da LogP 2.80 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC8674155	1.000	218.3 Da LogP 1.24 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC95669489	1.000	288.4 Da LogP 3.19 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC95669491	1.000	288.4 Da LogP 3.19 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC4411080	0.875	374.6 Da LogP 4.12 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)CCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC4411082	0.875	374.6 Da LogP 4.12 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)CCCCCCCCCCC(=O)OC[C@H](O)CO`
ZINC4411083	0.875	374.6 Da LogP 4.12 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@H](O)CCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC4411084	0.875	374.6 Da LogP 4.12 TPSA 87.0	✓ Ro5	✓ Clean	`CCCCCC[C@@H](O)CCCCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC95866539	0.875	432.6 Da LogP 4.52 TPSA 96.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@H](O)CO`
ZINC95866540	0.875	432.6 Da LogP 4.52 TPSA 96.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@H](O)CO`
ZINC95866542	0.875	432.6 Da LogP 4.52 TPSA 96.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC[C@@H](O)CO`
ZINC95866544	0.875	432.6 Da LogP 4.52 TPSA 96.2	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC[C@@H](O)CO`
ZINC85603366	0.828	344.5 Da LogP 4.15 TPSA 72.8	✓ Ro5	✓ Clean	`CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC`
ZINC1501016272	0.824	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC1501016273	0.824	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC1501016315	0.824	314.5 Da LogP 3.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC1501016316	0.824	314.5 Da LogP 3.75 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)CO`
ZINC2038077522	0.824	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CO`
ZINC2038077523	0.824	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO`
ZINC221534416	0.824	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCC(=O)OC[C@@H](O)CO`
ZINC32840893	0.824	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840894	0.824	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840895	0.824	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840896	0.824	328.5 Da LogP 4.14 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840901	0.824	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840902	0.824	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)CO`
ZINC32840903	0.824	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)CO`
ZINC32840904	0.824	356.5 Da LogP 4.92 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)CO`
ZINC725433050	0.824	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@@H](O)CO`
ZINC725433052	0.824	342.5 Da LogP 4.53 TPSA 66.8	✓ Ro5	✓ Clean	`CCCCCCCC/C=C\CCCCCCC(=O)OC[C@H](O)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.