Protein profile

VK055_3020

tannase and feruloyl esterase family protein

Genome: KpATCC43816

Gene: AIK81605.1 Structure source: ColabFold

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Amino acids 524

Annotations 0

Features 10

PDB binders 4

Druggability 0.85

Overview

Basic information about this protein and its source genome.

Accession: VK055_3020
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK81605.1
Status: annotated
Amino acids: 524
Structure source: ColabFold

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 (%): 0.0
Localization: Periplasmic
ColabFold pLDDT: 93.02

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 0.85

Structure CB_VK055_3020

Pocket Pocket 20

P2Rank 0.8

Structure CB_VK055_3020

Pocket Pocket 1

ColabFold model

FPocket 0.85 · Pocket 20

P2Rank 0.8 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 3 / 4744 genomes with a hit

Normalized 0.001

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.

10 records

Show feature table

Start	End	DB	Term	Name
3	489	PANTHER	PTHR33938	FERULOYL ESTERASE B-RELATED
3	489	InterPro	IPR011118	Tannase/feruloyl esterase
41	408	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
41	408	InterPro	IPR029058	Alpha/Beta hydrolase fold
504	524	MobiDBLite	mobidb-lite	consensus disorder prediction
60	410	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
60	410	InterPro	IPR029058	Alpha/Beta hydrolase fold
10	486	Pfam	PF07519	Tannase and feruloyl esterase
10	486	InterPro	IPR011118	Tannase/feruloyl esterase
508	524	MobiDBLite	mobidb-lite	consensus disorder prediction

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_3020	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
20				0.85
2				0.371

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	7.3	0.381
2	6.54	0.331
3	6.52	0.33
4	4.65	0.202
5	1.73	0.031

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.

54 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
BEZ	6QGB	A0A0K8P8E7	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
C8X	6JTT	A0A0K8P8E7	254.2 Da LogP -0.02 TPSA 93.1	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)OCCO)C(=O)OCCO`
C9C	6JTT	A0A0K8P8E7	210.2 Da LogP 0.53 TPSA 83.8	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)O)C(=O)OCCO`
J1K	6QGA	A0A0K8P8E7	209.2 Da LogP 0.11 TPSA 86.6	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)NCCO)C(=O)O`

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
ZINC2040111	1.000	254.2 Da LogP -0.02 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(OCCO)c1ccc(C(=O)OCCO)cc1`
ZINC1562170	0.833	252.3 Da LogP -0.87 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(NCCO)c1ccc(C(=O)NCCO)cc1`
ZINC4979133	0.833	210.2 Da LogP 0.53 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)OCCO)cc1`
ZINC3269660	0.824	254.2 Da LogP 2.45 TPSA 71.4	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC2379611	0.800	224.2 Da LogP 0.62 TPSA 72.8	✓ Ro5	✓ Clean	`COC(=O)c1ccc(C(=O)OCCO)cc1`
ZINC33949336	0.800	402.4 Da LogP 1.55 TPSA 136.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)OCCO)cc2)c…`
ZINC39189039	0.800	298.3 Da LogP 0.00 TPSA 102.3	✓ Ro5	✓ Clean	`O=C(OCCO)c1ccc(C(=O)OCCOCCO)cc1`
ZINC2504355	0.778	226.2 Da LogP 2.62 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)c2ccccc2)cc1`
ZINC329788126	0.769	390.4 Da LogP 1.44 TPSA 111.5	✓ Ro5	✓ Clean	`O=C(OCCO)c1ccc(OCCOc2ccc(C(=O)OCCO)cc2)cc1`
ZINC221709989	0.741	394.4 Da LogP 0.82 TPSA 127.2	✓ Ro5	✓ Clean	`O=C(OCCO)c1ccc(S(=O)(=O)c2ccc(C(=O)OCCO)cc2)cc1`
ZINC3171580	0.741	270.3 Da LogP 2.07 TPSA 63.6	✓ Ro5	✓ Clean	`O=C(OCCO)c1ccc(C(=O)c2ccccc2)cc1`
ZINC1811676	0.724	297.3 Da LogP 1.47 TPSA 83.5	✓ Ro5	Alert	`O=C(NCCO)c1ccc(C(=O)C(=O)c2ccccc2)cc1`
ZINC95917658	0.720	310.3 Da LogP 1.55 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(OCCCCO)c1ccc(C(=O)OCCCCO)cc1`
ZINC2057629	0.700	241.3 Da LogP 2.08 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(NCCO)c1ccc(-c2ccccc2)cc1`
ZINC113189777	0.692	254.2 Da LogP -0.02 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(OCCO)c1cccc(C(=O)OCCO)c1`
ZINC1765878	0.690	244.1 Da LogP 1.17 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(NCCO)c1ccc(Br)cc1`
ZINC2051688	0.690	291.1 Da LogP 1.01 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(NCCO)c1ccc(I)cc1`
ZINC35085169	0.690	207.2 Da LogP 1.52 TPSA 66.4	✓ Ro5	✓ Clean	`CCCNC(=O)c1ccc(C(=O)O)cc1`
ZINC1672966	0.688	210.2 Da LogP 2.75 TPSA 34.1	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1)c1ccccc1`
ZINC34057267	0.684	274.3 Da LogP 4.72 TPSA 37.3	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1`
ZINC3016774	0.667	344.4 Da LogP 0.92 TPSA 107.9	✓ Ro5	✓ Clean	`O=C(NCCO)c1ccc(Oc2ccc(C(=O)NCCO)cc2)cc1`
ZINC36746656	0.667	250.3 Da LogP 0.25 TPSA 95.5	✓ Ro5	✓ Clean	`CC(=O)NCCNC(=O)c1ccc(C(=O)O)cc1`
ZINC5046384	0.655	226.2 Da LogP 0.56 TPSA 76.0	✓ Ro5	✓ Clean	`O=C(OCCOCCO)c1ccc(O)cc1`
ZINC114185151	0.647	298.2 Da LogP 2.15 TPSA 108.7	✓ Ro5	Alert	`O=C(O)c1ccc(C(=O)C(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC1590838	0.647	342.4 Da LogP 3.82 TPSA 68.3	✓ Ro5	Alert	`O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1`
ZINC16133932	0.647	474.5 Da LogP 4.88 TPSA 102.4	✓ Ro5	Alert	`O=C(C(=O)c1ccc(C(=O)C(=O)c2ccc(C(=O)C(=O)c3cccc…`
ZINC255190219	0.645	280.3 Da LogP 0.38 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(C(=O)OCCO)cc1)OCCO`
ZINC35085194	0.645	221.3 Da LogP 1.91 TPSA 66.4	✓ Ro5	✓ Clean	`CCCCNC(=O)c1ccc(C(=O)O)cc1`
ZINC35347395	0.645	223.2 Da LogP 0.76 TPSA 75.6	✓ Ro5	✓ Clean	`COCCNC(=O)c1ccc(C(=O)O)cc1`
ZINC63101997	0.645	261.2 Da LogP 2.07 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)NCCC(F)(F)F)cc1`
ZINC95956068	0.645	223.3 Da LogP 1.29 TPSA 49.8	✓ Ro5	✓ Clean	`CCN(C)c1ccc(C(=O)OCCO)cc1`
ZINC31298097	0.643	458.5 Da LogP 3.11 TPSA 136.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)OCCCCOC(=O)c2ccc(C(=O)OCCCCO)c…`
ZINC82104103	0.643	238.2 Da LogP 1.31 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)OCCCCO)cc1`
ZINC112963478	0.640	358.3 Da LogP 2.10 TPSA 127.2	✓ Ro5	✓ Clean	`O=C(O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)O)cc2)cc1`
ZINC34155969	0.640	300.3 Da LogP 1.86 TPSA 104.6	✓ Ro5	✓ Clean	`Nc1ccc(C(=O)OCCOC(=O)c2ccc(N)cc2)cc1`
ZINC35347662	0.636	250.3 Da LogP 1.07 TPSA 69.6	✓ Ro5	✓ Clean	`CN(C)CCCNC(=O)c1ccc(C(=O)O)cc1`
ZINC8193961	0.636	257.3 Da LogP 2.20 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(NCCO)c1ccc(Oc2ccccc2)cc1`
ZINC2383328903	0.633	270.2 Da LogP -0.31 TPSA 113.3	✓ Ro5	✓ Clean	`O=C(OCCO)c1ccc(C(=O)OCCO)c(O)c1`
ZINC2468869	0.630	339.3 Da LogP -2.15 TPSA 148.0	1 viol.	✓ Clean	`O=C(NCCO)c1cc(C(=O)NCCO)cc(C(=O)NCCO)c1`
ZINC12019935	0.625	235.3 Da LogP 2.10 TPSA 49.3	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)NCCCO)cc1`
ZINC35085188	0.625	235.3 Da LogP 2.16 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)CCNC(=O)c1ccc(C(=O)O)cc1`
ZINC35100930	0.625	208.3 Da LogP 0.47 TPSA 52.6	✓ Ro5	✓ Clean	`CN(C)c1ccc(C(=O)NCCO)cc1`
ZINC35347405	0.625	236.3 Da LogP 0.68 TPSA 69.6	✓ Ro5	✓ Clean	`CN(C)CCNC(=O)c1ccc(C(=O)O)cc1`
ZINC37660833	0.625	250.3 Da LogP 0.38 TPSA 109.5	✓ Ro5	✓ Clean	`NC(=O)CCCNC(=O)c1ccc(C(=O)O)cc1`
ZINC1696992	0.621	210.2 Da LogP 0.85 TPSA 55.8	✓ Ro5	✓ Clean	`O=C(OCCOCCO)c1ccccc1`
ZINC12336511	0.618	234.3 Da LogP 1.01 TPSA 52.6	✓ Ro5	✓ Clean	`O=C(NCCO)c1ccc(N2CCCC2)cc1`
ZINC34650471	0.615	386.4 Da LogP 2.27 TPSA 105.2	✓ Ro5	✓ Clean	`COC(=O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)OC)cc2)cc1`
ZINC5846754	0.615	254.2 Da LogP -0.02 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(OCCO)c1ccccc1C(=O)OCCO`
ZINC2028408	0.613	216.6 Da LogP 1.19 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(OCCO)c1ccc(O)c(Cl)c1`
ZINC5046451	0.613	308.1 Da LogP 1.15 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(OCCO)c1ccc(O)c(I)c1`

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.