Protein profile

VK055_3818

mreB

Genome: KpATCC43816

Gene: AIK82368.1 mreB Structure source: AlphaFold + ColabFold UniProt A0A0H3GWB3

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Amino acids 347

Annotations 4

Features 28

PDB binders 2

Druggability 0.897

Overview

Basic information about this protein and its source genome.

Accession: VK055_3818
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82368.1 mreB
Status: annotated
Amino acids: 347
Structure source: AlphaFold + ColabFold

GO:0000902 The developmental process in which the size or shape of a cell is generated and organized. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0008360 Any process that modulates the surface configuration of a cell.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 29.63
Human E-value: 1.11e-07
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 99.424
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 91.78

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 0.897

Structure A0A0H3GWB3

Pocket Pocket 1

P2Rank 0.966

Structure A0A0H3GWB3

Pocket Pocket 1

ColabFold model

FPocket 0.987 · Pocket 1

P2Rank 0.952 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 2668 / 4744 genomes with a hit

Normalized 0.562

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0000902 The developmental process in which the size or shape of a cell is generated and organized.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0008360 Any process that modulates the surface configuration of a cell.

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
245	321	Gene3D	G3DSA:3.30.420.40	-
72	95	PRINTS	PR01652	Bacterial cell shape determinant MreB/Mbl protein signature
72	95	InterPro	IPR004753	Cell shape determining protein MreB
191	211	PRINTS	PR01652	Bacterial cell shape determinant MreB/Mbl protein signature
191	211	InterPro	IPR004753	Cell shape determining protein MreB
52	70	PRINTS	PR01652	Bacterial cell shape determinant MreB/Mbl protein signature
52	70	InterPro	IPR004753	Cell shape determining protein MreB
136	155	PRINTS	PR01652	Bacterial cell shape determinant MreB/Mbl protein signature
136	155	InterPro	IPR004753	Cell shape determining protein MreB
304	330	PRINTS	PR01652	Bacterial cell shape determinant MreB/Mbl protein signature
304	330	InterPro	IPR004753	Cell shape determining protein MreB
8	161	FunFam	G3DSA:3.30.420.40:FF:000014	Rod shape-determining protein MreB
245	321	FunFam	G3DSA:3.30.420.40:FF:000019	Rod shape-determining protein MreB
9	152	SUPERFAMILY	SSF53067	Actin-like ATPase domain
9	152	InterPro	IPR043129	ATPase, nucleotide binding domain
8	161	Gene3D	G3DSA:3.30.420.40	-
3	342	PANTHER	PTHR42749	CELL SHAPE-DETERMINING PROTEIN MREB
153	340	SUPERFAMILY	SSF53067	Actin-like ATPase domain
153	340	InterPro	IPR043129	ATPase, nucleotide binding domain
162	244	FunFam	G3DSA:3.30.420.40:FF:000016	Rod shape-determining protein mreB
11	338	Pfam	PF06723	MreB/Mbl protein
13	337	CDD	cd10225	MreB_like
13	337	InterPro	IPR004753	Cell shape determining protein MreB
162	244	Gene3D	G3DSA:3.30.420.40	-
10	344	Hamap	MF_02207	Cell shape-determining protein MreB [mreB].
10	344	InterPro	IPR004753	Cell shape determining protein MreB
9	339	NCBIfam	TIGR00904	MreB/Mrl family cell shape determining protein
9	339	InterPro	IPR004753	Cell shape determining protein MreB

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_A0A0H3GWB3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_3818	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
1				0.897

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				30.91	0.937

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				0.987

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				26.91	0.917

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.

62 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
ANP	4CZM	A0A0H3C7V4	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
NO7	6P2U	P38646	465.3 Da LogP -1.28 TPSA 218.6	2 viol.	✓ Clean	`C#CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=…`

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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
DWT	P38646	7.52	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
DXH	P38646	7.51	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
EAM	P38646	7.07	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc…`
CHEMBL4649247	P38646	6.52	396.4 Da LogP 4.31 TPSA 104.6	✓ Ro5	✓ Clean	`CN1c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2C(C)(…`
CHEMBL4646130	P38646	6.30	398.5 Da LogP 5.30 TPSA 70.4	1 viol.	✓ Clean	`CN1c2ccc(NC(=S)Nc3ccc([N+](=O)[O-])cc3)cc2C(C)(…`
CHEMBL7075	P38646	6.22	401.6 Da LogP 5.96 TPSA 67.2	1 viol.	✓ Clean	`CC1(C)CC(C)(C)c2cc(NC(=S)Nc3ccc([N+](=O)[O-])cc…`
CHEMBL4639280	P38646	6.16	496.3 Da LogP 1.49 TPSA 84.3	✓ Ro5	Alert	`CC1(C)CC[N+](C)(C)c2ccc(NC(=O)Nc3ccc([N+](=O)[O…`
CHEMBL4648396	P38646	6.16	421.5 Da LogP 5.22 TPSA 64.6	1 viol.	✓ Clean	`CN1c2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(C)(C)C(…`
CHEMBL4872862	P38646	—	447.6 Da LogP 4.62 TPSA 65.4	✓ Ro5	✓ Clean	`N#CC1=C(NCCN2CCOCC2)c2ccc(SC3CCCCC3)c3cccc(c23)…`
CHEMBL5424525	P38646	—	309.4 Da LogP 2.60 TPSA 71.1	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1`

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
ZINC58655571	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n…`
ZINC72190293	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2…`
ZINC7276870	1.000	309.4 Da LogP 2.60 TPSA 71.1	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1nccs1`
ZINC7276877	1.000	309.4 Da LogP 2.60 TPSA 71.1	✓ Ro5	✓ Clean	`CC(C)[C@@H](NC(=O)c1cccs1)C(=O)Nc1nccs1`
ZINC198754825	0.823	410.9 Da LogP 3.69 TPSA 78.6	✓ Ro5	✓ Clean	`COC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c…`
ZINC96284849	0.823	410.9 Da LogP 3.69 TPSA 78.6	✓ Ro5	✓ Clean	`COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2…`
ZINC12360002	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC144944720	0.806	396.8 Da LogP 3.60 TPSA 89.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)O)c1n…`
ZINC96284850	0.806	396.8 Da LogP 3.60 TPSA 89.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1…`
ZINC13518964	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC64859622	0.731	409.9 Da LogP 3.35 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n…`
ZINC4096224	0.729	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246	0.726	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC105372833	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC105372837	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC17107643	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC204538551	0.712	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC31475423	0.703	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC12594026	0.702	303.4 Da LogP 2.54 TPSA 71.1	✓ Ro5	✓ Clean	`CC(C)[C@@H](NC(=O)c1cccs1)C(=O)Nc1ccncc1`
ZINC12594030	0.702	303.4 Da LogP 2.54 TPSA 71.1	✓ Ro5	✓ Clean	`CC(C)[C@H](NC(=O)c1cccs1)C(=O)Nc1ccncc1`
ZINC10624454	0.700	323.4 Da LogP 2.91 TPSA 71.1	✓ Ro5	✓ Clean	`Cc1cnc(NC(=O)[C@H](NC(=O)c2cccs2)C(C)C)s1`
ZINC10624462	0.700	323.4 Da LogP 2.91 TPSA 71.1	✓ Ro5	✓ Clean	`Cc1cnc(NC(=O)[C@@H](NC(=O)c2cccs2)C(C)C)s1`
ZINC3873852	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)CP(=O)…`
ZINC3873853	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=O…`
ZINC3873855	0.694	425.2 Da LogP -1.64 TPSA 223.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@](=O)(O)CP(=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.