Protein profile

VK055_3487

SMP-30/Gluconolaconase/LRE-like region family protein

Genome: KpATCC43816

Gene: AIK82043.1 Structure source: ColabFold

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Amino acids 298

Annotations 0

Features 14

PDB binders 5

Druggability 0.314

Overview

Basic information about this protein and its source genome.

Accession: VK055_3487
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82043.1
Status: annotated
Amino acids: 298
Structure source: ColabFold

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 25.725
Human E-value: 1.71e-10
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Unknown
ColabFold pLDDT: 97.17

Selected Druggability evidence

ColabFold / curated 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 0.314

Structure CB_VK055_3487

Pocket Pocket 14

P2Rank 0.673

Structure CB_VK055_3487

Pocket Pocket 1

ColabFold model

FPocket 0.314 · Pocket 14

P2Rank 0.673 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 13 / 4744 genomes with a hit

Normalized 0.003

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

No GO or EC annotations are currently loaded for this protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
1	297	Gene3D	G3DSA:2.120.10.30	-
1	297	InterPro	IPR011042	Six-bladed beta-propeller, TolB-like
264	282	PRINTS	PR01790	Senescence marker protein-30 (SMP30) family signature
264	282	InterPro	IPR005511	Senescence marker protein-30 (SMP-30)
219	236	PRINTS	PR01790	Senescence marker protein-30 (SMP30) family signature
219	236	InterPro	IPR005511	Senescence marker protein-30 (SMP-30)
157	179	PRINTS	PR01790	Senescence marker protein-30 (SMP30) family signature
157	179	InterPro	IPR005511	Senescence marker protein-30 (SMP-30)
27	44	PRINTS	PR01790	Senescence marker protein-30 (SMP30) family signature
27	44	InterPro	IPR005511	Senescence marker protein-30 (SMP-30)
26	282	Pfam	PF08450	SMP-30/Gluconolactonase/LRE-like region
26	282	InterPro	IPR013658	SMP-30/Gluconolactonase/LRE-like region
3	295	SUPERFAMILY	SSF63829	Calcium-dependent phosphotriesterase
3	296	PANTHER	PTHR47572	LIPOPROTEIN-RELATED

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 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
ColabFold VK055_3487	ColabFold	—	—	full sequence	—	Viewing

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				0.029
6				0.002
5				0.001
10				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	15.47	0.673
2	12.01	0.549
3	7.72	0.343
4	4.72	0.171
5	3.61	0.108

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
DI9	2GVV	Q7SIG4	233.2 Da LogP 2.97 TPSA 61.5	✓ Ro5	✓ Clean	`C1CCC(C1)OP(=O)(N)OC2CCCC2`
DXE	1PJX	Q7SIG4	90.1 Da LogP 0.28 TPSA 18.5	✓ Ro5	✓ Clean	`COCCOC`
ME2	1PJX	Q7SIG4	148.2 Da LogP 0.69 TPSA 27.7	✓ Ro5	✓ Clean	`CCOCCOCCOC`
MXE	1PJX	Q7SIG4	76.1 Da LogP -0.37 TPSA 29.5	✓ Ro5	✓ Clean	`COCCO`
XDA	4O5T	Q7SIG4	469.4 Da LogP 1.17 TPSA 154.5	✓ Ro5	✓ Clean	`CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)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
ZINC1692489	0.733	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC4530388	0.733	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5701172	0.733	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5859031	0.733	294.4 Da LogP 1.13 TPSA 55.4	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCC`
ZINC5997861	0.733	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC34764844	0.667	206.3 Da LogP 1.09 TPSA 36.9	✓ Ro5	✓ Clean	`CCCOCCOCCOCCOC`
ZINC1580161	0.647	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	0.647	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	0.647	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654	0.647	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	0.647	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	0.647	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	0.647	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC4974293	0.611	280.4 Da LogP 1.08 TPSA 55.4	✓ Ro5	✓ Clean	`CCOCCOCCOCOCCOCCOCC`
ZINC113456917	0.600	220.3 Da LogP 1.48 TPSA 36.9	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCOC`
ZINC218810670	0.600	308.4 Da LogP 1.52 TPSA 55.4	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCOCCOCCOC`
ZINC34303570	0.600	264.4 Da LogP 1.50 TPSA 46.2	✓ Ro5	✓ Clean	`CCCCOCCOCCOCCOCCOC`
ZINC195766091	0.571	236.1 Da LogP -0.04 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOB(OCCOC)OCCOC`
ZINC4758810	0.571	312.4 Da LogP 0.25 TPSA 73.8	✓ Ro5	✓ Clean	`COCCOC(OCCOC)(OCCOC)OCCOC`
ZINC140264883	0.550	223.3 Da LogP -0.43 TPSA 72.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCON`
ZINC143705779	0.550	443.5 Da LogP -0.34 TPSA 118.3	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCON`
ZINC33358855	0.550	207.3 Da LogP -0.36 TPSA 62.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCN`
ZINC44583772	0.550	356.5 Da LogP 0.66 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCS`
ZINC5024003	0.550	251.3 Da LogP -0.34 TPSA 72.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCN`
ZINC5650743	0.550	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC575432090	0.550	355.4 Da LogP -0.38 TPSA 99.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCON`
ZINC575432265	0.550	399.5 Da LogP -0.36 TPSA 109.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCON`
ZINC6403917	0.550	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC71254558	0.550	444.6 Da LogP 0.70 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC71254563	0.550	488.6 Da LogP 0.71 TPSA 92.3	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC80685077	0.550	427.5 Da LogP -0.28 TPSA 109.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCN`
ZINC83253927	0.550	400.5 Da LogP 0.68 TPSA 73.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC83253930	0.550	224.3 Da LogP 0.61 TPSA 36.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCS`
ZINC83253936	0.550	383.5 Da LogP -0.29 TPSA 99.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCN`
ZINC90556279	0.550	295.4 Da LogP -0.33 TPSA 81.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCN`
ZINC90556280	0.550	339.4 Da LogP -0.31 TPSA 90.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCN`
ZINC90556286	0.550	312.4 Da LogP 0.65 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCS`
ZINC90556287	0.550	268.4 Da LogP 0.63 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCS`
ZINC96503353	0.550	471.6 Da LogP -0.26 TPSA 118.3	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN`
ZINC4787572	0.545	248.3 Da LogP 1.23 TPSA 46.2	✓ Ro5	✓ Clean	`C=COCCOCCOCCOCCOCC`
ZINC1682738	0.533	206.2 Da LogP -0.63 TPSA 71.1	✓ Ro5	✓ Clean	`COCCOC(=O)C(=O)OCCOC`
ZINC146934560	0.524	397.5 Da LogP -0.03 TPSA 85.9	✓ Ro5	✓ Clean	`COCCOCCOCCOCCNCCOCCOCCOCCOC`
ZINC16688007	0.524	446.8 Da LogP 4.03 TPSA 36.9	✓ Ro5	✓ Clean	`CCOCCOCCSCCSCCSCCSCCOCCOCC`
ZINC33506597	0.524	309.4 Da LogP -0.06 TPSA 67.4	✓ Ro5	✓ Clean	`COCCOCCOCCNCCOCCOCCOC`
ZINC3860567	0.524	323.4 Da LogP 0.28 TPSA 58.6	✓ Ro5	✓ Clean	`COCCOCCN(CCOCCOC)CCOCCOC`
ZINC5701149	0.524	221.3 Da LogP -0.10 TPSA 49.0	✓ Ro5	✓ Clean	`COCCOCCNCCOCCOC`
ZINC258818797	0.520	372.4 Da LogP 1.97 TPSA 81.7	✓ Ro5	✓ Clean	`CCOP(=O)(CCOCCOCCOCCOCCOC)OCC`
ZINC575410952	0.520	328.3 Da LogP 1.95 TPSA 72.5	✓ Ro5	✓ Clean	`CCOP(=O)(CCOCCOCCOCCOC)OCC`
ZINC95100045	0.520	284.3 Da LogP 1.93 TPSA 63.2	✓ Ro5	✓ Clean	`CCOP(=O)(CCOCCOCCOC)OCC`
ZINC136908049	0.500	220.3 Da LogP 1.48 TPSA 36.9	✓ Ro5	✓ Clean	`COCCCOCCCOCCCOC`

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.