Protein profile

VK055_0478

cfa

Genome: KpATCC43816

Gene: AIK79101.1 cfa Structure source: AlphaFold + ColabFold UniProt A0A0H3GQT4

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Amino acids 382

Annotations 3

Features 9

PDB binders 7

Druggability 1

Overview

Basic information about this protein and its source genome.

Accession: VK055_0478
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79101.1 cfa
Status: annotated
Amino acids: 382
Structure source: AlphaFold + ColabFold

GO:0008610 The chemical reactions and pathways resulting in the formation of lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent. GO:0008168 Catalysis of the transfer of a methyl group to an acceptor molecule. GO:0032259 The process in which a methyl group is covalently attached to a molecule.

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 (%): 35.0
Localization: Cytoplasmic
ColabFold pLDDT: 92.6

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 1

Structure A0A0H3GQT4

Pocket Pocket 1

P2Rank 0.997

Structure A0A0H3GQT4

Pocket Pocket 1

ColabFold model

FPocket 0.993 · Pocket 2

P2Rank 0.997 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 146 / 4744 genomes with a hit

Normalized 0.031

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0008610 The chemical reactions and pathways resulting in the formation of lipids, compounds soluble in an organic solvent but not, or sparingly, in an aqueous solvent.
GO:0008168 Catalysis of the transfer of a methyl group to an acceptor molecule.
GO:0032259 The process in which a methyl group is covalently attached to a molecule.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
105	372	Gene3D	G3DSA:3.40.50.150	Vaccinia Virus protein VP39
105	372	InterPro	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily
117	373	SUPERFAMILY	SSF53335	S-adenosyl-L-methionine-dependent methyltransferases
117	373	InterPro	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily
170	266	CDD	cd02440	AdoMet_MTases
39	373	PANTHER	PTHR43667	CYCLOPROPANE-FATTY-ACYL-PHOSPHOLIPID SYNTHASE
2	381	PIRSF	PIRSF003085	CmaB
2	381	InterPro	IPR003333	Cyclopropane mycolic acid synthase
108	368	Pfam	PF02353	Mycolic acid cyclopropane synthetase

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_A0A0H3GQT4	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0478	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				1.0

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	80.21	0.994
2	9.38	0.504
3	1.15	0.009

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
2				0.993
1				0.957

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				72.0	0.992
2				1.26	0.013

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.

57 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
10A	1KPH	P9WPB7	326.6 Da LogP 7.34 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCC[N+](C)(C)CCCCCCCCCC`
16A	1KPG	P9WPB7	284.6 Da LogP 6.17 TPSA 0.0	1 viol.	✓ Clean	`CCCCCCCCCCCCCCCC[N+](C)(C)C`
F2W	6GKV	Q948P7	208.3 Da LogP 0.27 TPSA 22.9	✓ Ro5	✓ Clean	`C[NH+]1CCc2cc(c(cc2C1)OC)OC`
F2Z	6GKY	Q948P7	207.2 Da LogP 0.88 TPSA 47.6	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)CNC(=O)C2`
PC	5WP4	Q9FR44	184.2 Da LogP -0.20 TPSA 66.8	✓ Ro5	✓ Clean	`C[N+](C)(C)CCOP(=O)(O)O`
R9T	5KOK	C3SBW0	343.4 Da LogP 3.15 TPSA 49.0	✓ Ro5	✓ Clean	`COc1ccc(cc1OC)C[C@@H]2c3cc(c(cc3CCN2)OC)OC`
S9T	5KOK	C3SBW0	343.4 Da LogP 3.15 TPSA 49.0	✓ Ro5	✓ Clean	`COc1ccc(cc1OC)C[C@H]2c3cc(c(cc3CCN2)OC)OC`

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
ZINC1673414	1.000	228.4 Da LogP 4.61 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCCCC[N+](C)(C)C`
ZINC1700269	1.000	200.4 Da LogP 3.83 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCCCCC[N+](C)(C)C`
ZINC5208833	1.000	207.2 Da LogP 0.88 TPSA 47.6	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)CC(=O)NC2`
ZINC57530	1.000	343.4 Da LogP 3.15 TPSA 49.0	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NCCc3cc(OC)c(OC)cc32)cc1OC`
ZINC57531	1.000	343.4 Da LogP 3.15 TPSA 49.0	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NCCc3cc(OC)c(OC)cc32)cc1OC`
ZINC1624023	0.833	392.3 Da LogP 3.90 TPSA 39.7	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NCCc3cc(OC)c(OC)cc32)cc1Br`
ZINC3847375	0.833	329.4 Da LogP 2.85 TPSA 60.0	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NCCc3cc(OC)c(OC)cc32)cc1O`
ZINC3847376	0.833	329.4 Da LogP 2.85 TPSA 60.0	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NCCc3cc(OC)c(OC)cc32)cc1O`
ZINC5722010	0.833	392.3 Da LogP 3.90 TPSA 39.7	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NCCc3cc(OC)c(OC)cc32)cc1Br`
ZINC1629541	0.805	313.4 Da LogP 3.14 TPSA 39.7	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NCCc3cc(OC)c(OC)cc32)cc1`
ZINC5811656	0.805	313.4 Da LogP 3.14 TPSA 39.7	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NCCc3cc(OC)c(OC)cc32)cc1`
ZINC38622442	0.800	373.4 Da LogP 3.16 TPSA 58.2	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)NCC2`
ZINC38622445	0.800	373.4 Da LogP 3.16 TPSA 58.2	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H](Cc1cc(OC)c(OC)c(OC)c1)NCC2`
ZINC112977758	0.789	244.5 Da LogP 3.13 TPSA 0.0	✓ Ro5	✓ Clean	`CCCCCCC[N+](C)(C)CCC[N+](C)(C)C`
ZINC24717722	0.786	299.4 Da LogP 2.84 TPSA 50.7	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H](Cc1ccc(O)cc1)NCC2`
ZINC24717725	0.786	299.4 Da LogP 2.84 TPSA 50.7	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)NCC2`
ZINC71772917	0.786	298.4 Da LogP 2.72 TPSA 56.5	✓ Ro5	Alert	`COc1cc2c(cc1OC)[C@H](Cc1ccc(N)cc1)NCC2`
ZINC71772918	0.786	298.4 Da LogP 2.72 TPSA 56.5	✓ Ro5	Alert	`COc1cc2c(cc1OC)[C@@H](Cc1ccc(N)cc1)NCC2`
ZINC4262569	0.780	283.4 Da LogP 3.13 TPSA 30.5	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H](Cc1ccccc1)NCC2`
ZINC4262570	0.780	283.4 Da LogP 3.13 TPSA 30.5	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H](Cc1ccccc1)NCC2`
ZINC39343186	0.756	327.4 Da LogP 2.86 TPSA 49.0	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NCCc3cc4c(cc32)OCO4)cc1OC`
ZINC896218	0.750	315.4 Da LogP 2.54 TPSA 71.0	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NCCc3cc(OC)c(O)cc32)cc1O`
ZINC896220	0.750	315.4 Da LogP 2.54 TPSA 71.0	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NCCc3cc(OC)c(O)cc32)cc1O`
ZINC1530808	0.733	202.4 Da LogP 1.96 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCC[N+](C)(C)C`
ZINC1532339	0.733	258.5 Da LogP 3.52 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C`
ZINC1730254	0.733	216.4 Da LogP 2.35 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCC[N+](C)(C)C`
ZINC1730255	0.733	230.4 Da LogP 2.74 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCC[N+](C)(C)C`
ZINC1730256	0.733	244.5 Da LogP 3.13 TPSA 0.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCCCCCCCC[N+](C)(C)C`
ZINC20255279	0.721	399.5 Da LogP 4.71 TPSA 49.0	✓ Ro5	✓ Clean	`CCOc1ccc(C[C@@H]2NCCc3cc(OCC)c(OCC)cc32)cc1OCC`
ZINC20255282	0.721	399.5 Da LogP 4.71 TPSA 49.0	✓ Ro5	✓ Clean	`CCOc1ccc(C[C@H]2NCCc3cc(OCC)c(OCC)cc32)cc1OCC`
ZINC34099128	0.714	235.2 Da LogP 0.45 TPSA 64.6	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)CC(=O)NC(=O)C2`
ZINC5720277	0.710	221.3 Da LogP 0.92 TPSA 47.6	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)CC(=O)NCC2`
ZINC895655	0.696	301.3 Da LogP 2.24 TPSA 82.0	✓ Ro5	Alert	`COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(O)c1)NCC2`
ZINC895656	0.696	301.3 Da LogP 2.24 TPSA 82.0	✓ Ro5	Alert	`COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)NCC2`
ZINC3847353	0.681	359.5 Da LogP 4.70 TPSA 30.5	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCc1ccccc1)[C@H](Cc1ccccc1)NCC2`
ZINC3847354	0.681	359.5 Da LogP 4.70 TPSA 30.5	✓ Ro5	✓ Clean	`COc1cc2c(cc1OCc1ccccc1)[C@@H](Cc1ccccc1)NCC2`
ZINC896042	0.674	285.3 Da LogP 2.54 TPSA 61.7	✓ Ro5	✓ Clean	`COc1cc2c(cc1O)[C@@H](Cc1ccc(O)cc1)NCC2`
ZINC896120	0.674	285.3 Da LogP 2.54 TPSA 61.7	✓ Ro5	✓ Clean	`COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)NCC2`
ZINC3847481	0.673	389.5 Da LogP 4.71 TPSA 39.7	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H](Cc1ccc(OCc3ccccc3)cc1)NCC2`
ZINC3847482	0.673	389.5 Da LogP 4.71 TPSA 39.7	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@@H](Cc1ccc(OCc3ccccc3)cc1)NCC2`
ZINC3847479	0.660	299.4 Da LogP 2.84 TPSA 50.7	✓ Ro5	✓ Clean	`COc1ccc(C[C@H]2NCCc3cc(O)c(OC)cc32)cc1`
ZINC3847480	0.660	299.4 Da LogP 2.84 TPSA 50.7	✓ Ro5	✓ Clean	`COc1ccc(C[C@@H]2NCCc3cc(O)c(OC)cc32)cc1`
ZINC1624476	0.644	422.3 Da LogP 3.91 TPSA 49.0	✓ Ro5	✓ Clean	`COc1cc(Br)c(C[C@H]2NCCc3cc(OC)c(OC)cc32)cc1OC`
ZINC5722513	0.644	422.3 Da LogP 3.91 TPSA 49.0	✓ Ro5	✓ Clean	`COc1cc(Br)c(C[C@@H]2NCCc3cc(OC)c(OC)cc32)cc1OC`
ZINC208615347	0.638	312.4 Da LogP 3.11 TPSA 56.5	✓ Ro5	Alert	`COc1cc2c(cc1OC)[C@H](CCc1ccc(N)cc1)NCC2`
ZINC208615377	0.638	312.4 Da LogP 3.11 TPSA 56.5	✓ Ro5	Alert	`COc1cc2c(cc1OC)[C@@H](CCc1ccc(N)cc1)NCC2`
ZINC3847351	0.638	269.3 Da LogP 2.83 TPSA 41.5	✓ Ro5	✓ Clean	`COc1cc2c(cc1O)[C@H](Cc1ccccc1)NCC2`
ZINC3847352	0.638	269.3 Da LogP 2.83 TPSA 41.5	✓ Ro5	✓ Clean	`COc1cc2c(cc1O)[C@@H](Cc1ccccc1)NCC2`
ZINC2011314	0.630	297.4 Da LogP 3.52 TPSA 30.5	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)[C@H](CCc1ccccc1)NCC2`
ZINC2017274	0.630	345.4 Da LogP 2.55 TPSA 80.2	✓ Ro5	Alert	`COc1cc(C[C@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC`

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.