Protein profile

VK055_2716

mycolic acid cyclopropane synthetase family protein

Genome: KpATCC43816

Gene: AIK81306.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GLX7

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Amino acids 406

Annotations 1

Features 9

PDB binders 8

Druggability 0.998

Overview

Basic information about this protein and its source genome.

Accession: VK055_2716
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK81306.1
Status: annotated
Amino acids: 406
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.

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 (%): 29.276
Localization: Cytoplasmic
ColabFold pLDDT: 91.75

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 0.998

Structure A0A0H3GLX7

Pocket Pocket 2

P2Rank 0.997

Structure A0A0H3GLX7

Pocket Pocket 1

ColabFold model

FPocket 0.987 · Pocket 22

P2Rank 0.997 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 39 / 4744 genomes with a hit

Normalized 0.008

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 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.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
17	406	PIRSF	PIRSF003085	CmaB
17	406	InterPro	IPR003333	Cyclopropane mycolic acid synthase
193	292	CDD	cd02440	AdoMet_MTases
58	405	PANTHER	PTHR43667	CYCLOPROPANE-FATTY-ACYL-PHOSPHOLIPID SYNTHASE
130	401	Pfam	PF02353	Mycolic acid cyclopropane synthetase
121	405	Gene3D	G3DSA:3.40.50.150	Vaccinia Virus protein VP39
121	405	InterPro	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily
18	359	SUPERFAMILY	SSF53335	S-adenosyl-L-methionine-dependent methyltransferases
18	359	InterPro	IPR029063	S-adenosyl-L-methionine-dependent methyltransferase superfamily

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_A0A0H3GLX7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2716	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
2				0.998
1				0.851

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	76.91	0.993
2	4.78	0.212
3	1.94	0.04

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
22				0.987
1				0.757

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	80.26	0.994
2	4.31	0.178
3	1.85	0.036
4	1.64	0.027

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.

58 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`
GPP	4F86	D3KYU3	314.2 Da LogP 2.91 TPSA 113.3	✓ Ro5	✓ Clean	`CC(=CCC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C)C`
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`
SFG	4F86	D3KYU3	381.4 Da LogP -2.06 TPSA 208.7	2 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`

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
ZINC13650200	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
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`
ZINC205994753	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC205994774	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC27723577	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)…`
ZINC38192471	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@@H](N…`
ZINC38192472	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@@H](…`
ZINC4217451	1.000	381.4 Da LogP -2.06 TPSA 208.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N…`
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`
ZINC8215849	1.000	314.2 Da LogP 2.91 TPSA 113.3	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O`
ZINC12494625	0.969	382.3 Da LogP 4.63 TPSA 113.3	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)…`
ZINC2356589248	0.969	382.3 Da LogP 4.63 TPSA 113.3	✓ Ro5	✓ Clean	`CC(C)=CCCC(C)=CCCC(C)=CCO[P@](=O)(O)OP(=O)(O)O`
ZINC34661063	0.939	394.2 Da LogP 3.02 TPSA 159.8	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CO[P@@](=O)(O)O[P@@](=O)(O)OP(…`
ZINC8218174	0.912	462.3 Da LogP 4.75 TPSA 159.8	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)O[P@@]…`
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`
ZINC1532829	0.758	234.2 Da LogP 2.79 TPSA 66.8	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/COP(=O)(O)O`
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`
ZINC13522400	0.737	400.4 Da LogP -2.42 TPSA 199.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S@](=O)CC[C@H](N)…`
ZINC13522403	0.737	400.4 Da LogP -2.42 TPSA 199.7	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S@@](=O)CC[C@H](N…`
ZINC2556391	0.735	302.4 Da LogP 4.51 TPSA 66.8	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)O`
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`
ZINC13522378	0.732	370.4 Da LogP -1.83 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[…`
ZINC13522407	0.732	370.4 Da LogP -1.83 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[…`
ZINC256828117	0.732	370.4 Da LogP -1.83 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[…`
ZINC256828118	0.732	370.4 Da LogP -1.83 TPSA 182.6	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@H](N)C(=O)O)[…`
ZINC1775937521	0.726	423.5 Da LogP -1.02 TPSA 194.7	2 viol.	✓ Clean	`CCCN[C@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc…`
ZINC95921230	0.726	423.5 Da LogP -1.02 TPSA 194.7	2 viol.	✓ Clean	`CCCN[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cn…`

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.