Protein profile

VK055_0807

esterase family protein

Genome: KpATCC43816

Gene: AIK79430.1 Structure source: ColabFold UniProt A0ACC7PZJ5

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Amino acids 311

Annotations 0

Features 12

PDB binders 5

Druggability 0.891

Overview

Basic information about this protein and its source genome.

Accession: VK055_0807
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79430.1
Status: annotated
Amino acids: 311
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 (%): 26.19
Localization: CytoplasmicMembrane
ColabFold pLDDT: 87.24

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 0.891

Structure CB_VK055_0807

Pocket Pocket 4

P2Rank 0.841

Structure CB_VK055_0807

Pocket Pocket 1

ColabFold model

FPocket 0.891 · Pocket 4

P2Rank 0.841 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 17 / 4744 genomes with a hit

Normalized 0.004

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.

12 records

Show feature table

Start	End	DB	Term	Name
13	24	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
25	32	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
64	301	Pfam	PF00756	Putative esterase
64	301	InterPro	IPR000801	Esterase-like
1	12	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
33	311	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
23	306	PANTHER	PTHR40841	SIDEROPHORE TRIACETYLFUSARININE C ESTERASE
41	310	Gene3D	G3DSA:3.40.50.1820	alpha/beta hydrolase
41	310	InterPro	IPR029058	Alpha/Beta hydrolase fold
1	32	Phobius	SIGNAL_PEPTIDE	Signal peptide region
42	303	SUPERFAMILY	SSF53474	alpha/beta-Hydrolases
42	303	InterPro	IPR029058	Alpha/Beta hydrolase fold

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_0807	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
4				0.891

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				14.78	0.734
2				1.27	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.

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
8SW	6GI2	Q9I0F2	692.6 Da LogP -1.77 TPSA 296.0	3 viol.	Alert	`C#CCNC(=O)C(CNC(=O)C(CNC(=O)CNC(=O)c1cccc(c1O)O…`
DBS	6GI1	Q9I0F2	241.2 Da LogP -0.73 TPSA 127.1	✓ Ro5	Alert	`c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)O`
DFP	2GZS	Q6KD95	166.2 Da LogP 2.23 TPSA 35.5	✓ Ro5	✓ Clean	`CC(C)OP(=O)OC(C)C`
EB4	6GI1	Q9I0F2	669.6 Da LogP -0.74 TPSA 287.6	3 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O…`
FN8	6GUR	Q4WF29	389.4 Da LogP 0.42 TPSA 139.6	✓ Ro5	✓ Clean	`CCC(=O)N(CCC[C@@H]([C@@H](O)OCC/C(=C\C(=O)N(C)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
ZINC901977	1.000	241.2 Da LogP -0.73 TPSA 127.1	✓ Ro5	Alert	`O=C(N[C@@H](CO)C(=O)O)c1cccc(O)c1O`
ZINC14696227	0.788	225.2 Da LogP -0.43 TPSA 106.9	✓ Ro5	✓ Clean	`O=C(N[C@H](CO)C(=O)O)c1ccccc1O`
ZINC142623932	0.763	464.4 Da LogP -0.97 TPSA 222.9	1 viol.	Alert	`O=C(N[C@@H](COC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O)…`
ZINC35466170	0.703	255.2 Da LogP -0.64 TPSA 116.1	✓ Ro5	Alert	`COC(=O)[C@@H](CO)NC(=O)c1cccc(O)c1O`
ZINC35466172	0.703	255.2 Da LogP -0.64 TPSA 116.1	✓ Ro5	Alert	`COC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O`
ZINC6091714	0.698	369.4 Da LogP -1.11 TPSA 182.2	1 viol.	Alert	`NCCCC[C@@H](NC(=O)c1cccc(O)c1O)C(=O)N[C@@H](CO)…`
ZINC3650087	0.634	418.4 Da LogP 1.29 TPSA 176.4	1 viol.	Alert	`O=C(NCCCC[C@H](NC(=O)c1cccc(O)c1O)C(=O)O)c1cccc…`
ZINC398718801	0.625	241.2 Da LogP 0.31 TPSA 86.6	✓ Ro5	✓ Clean	`Cc1c(F)cccc1C(=O)N[C@@H](CO)C(=O)O`
ZINC199515761	0.605	446.4 Da LogP 0.18 TPSA 202.7	1 viol.	Alert	`C=C(NC(=O)c1cccc(O)c1O)C(=O)OC[C@H](NC(=O)c1ccc…`
ZINC164352	0.600	209.2 Da LogP -0.14 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(N[C@@H](CO)C(=O)O)c1ccccc1`
ZINC164355	0.600	209.2 Da LogP -0.14 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(N[C@H](CO)C(=O)O)c1ccccc1`
ZINC51440864	0.596	232.2 Da LogP -0.13 TPSA 78.4	✓ Ro5	✓ Clean	`C#CCNC(=O)CNC(=O)c1ccccc1O`
ZINC4800918	0.595	253.2 Da LogP 0.05 TPSA 123.9	✓ Ro5	✓ Clean	`O=C(O)C[C@H](NC(=O)c1ccccc1O)C(=O)O`
ZINC119265	0.585	275.2 Da LogP 0.46 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(N[C@@H](CO)C(=O)O)c1ccccc1OC(F)F`
ZINC119267	0.585	275.2 Da LogP 0.46 TPSA 95.9	✓ Ro5	✓ Clean	`O=C(N[C@H](CO)C(=O)O)c1ccccc1OC(F)F`
ZINC1610701673	0.585	313.4 Da LogP 1.65 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(N[C@@H](CO)C(=O)O)c1ccccc1CCc1ccccc1`
ZINC1875323734	0.585	313.4 Da LogP 1.65 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(N[C@H](CO)C(=O)O)c1ccccc1CCc1ccccc1`
ZINC340735	0.585	267.3 Da LogP 0.65 TPSA 95.9	✓ Ro5	✓ Clean	`CC(C)Oc1ccccc1C(=O)N[C@@H](CO)C(=O)O`
ZINC340737	0.585	267.3 Da LogP 0.65 TPSA 95.9	✓ Ro5	✓ Clean	`CC(C)Oc1ccccc1C(=O)N[C@H](CO)C(=O)O`
ZINC340731	0.571	253.3 Da LogP 0.26 TPSA 95.9	✓ Ro5	✓ Clean	`CCOc1ccccc1C(=O)N[C@@H](CO)C(=O)O`
ZINC340733	0.571	253.3 Da LogP 0.26 TPSA 95.9	✓ Ro5	✓ Clean	`CCOc1ccccc1C(=O)N[C@H](CO)C(=O)O`
ZINC1772656721	0.558	233.2 Da LogP 0.60 TPSA 75.6	✓ Ro5	✓ Clean	`C=C1C(=O)OC[C@H]1NC(=O)c1ccccc1O`
ZINC8378807	0.553	243.6 Da LogP 0.52 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(N[C@@H](CO)C(=O)O)c1ccc(Cl)cc1`
ZINC2173017	0.550	267.2 Da LogP 0.44 TPSA 123.9	✓ Ro5	✓ Clean	`O=C(O)CC[C@H](NC(=O)c1ccccc1O)C(=O)O`
ZINC1601568943	0.545	321.3 Da LogP 2.10 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(N[C@H](Cc1ccc(F)cc1)C(=O)O)c1cccc(F)c1O`
ZINC2568425	0.545	267.3 Da LogP 0.65 TPSA 95.9	✓ Ro5	✓ Clean	`CCCOc1ccccc1C(=O)N[C@H](CO)C(=O)O`
ZINC3068343	0.545	267.3 Da LogP 0.65 TPSA 95.9	✓ Ro5	✓ Clean	`CCCOc1ccccc1C(=O)N[C@@H](CO)C(=O)O`
ZINC340739	0.545	281.3 Da LogP 0.90 TPSA 95.9	✓ Ro5	✓ Clean	`CC(C)COc1ccccc1C(=O)N[C@@H](CO)C(=O)O`
ZINC340741	0.545	281.3 Da LogP 0.90 TPSA 95.9	✓ Ro5	✓ Clean	`CC(C)COc1ccccc1C(=O)N[C@H](CO)C(=O)O`
ZINC19489044	0.537	288.1 Da LogP 0.62 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(N[C@H](CO)C(=O)O)c1cccc(Br)c1`
ZINC19489045	0.537	288.1 Da LogP 0.62 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(N[C@@H](CO)C(=O)O)c1cccc(Br)c1`
ZINC401328	0.537	243.6 Da LogP 0.52 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(N[C@@H](CO)C(=O)O)c1cccc(Cl)c1`
ZINC19515351	0.525	223.2 Da LogP 0.90 TPSA 86.6	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)N[C@H](C)C(=O)O)c1O`
ZINC122930455	0.524	228.2 Da LogP -0.60 TPSA 99.5	✓ Ro5	✓ Clean	`O=C(N[C@@H](CO)C(=O)O)c1cccc(F)n1`
ZINC193163770	0.524	269.3 Da LogP 2.00 TPSA 69.6	✓ Ro5	Alert	`O=C(NC1Cc2ccccc2C1)c1cccc(O)c1O`
ZINC4102415	0.523	404.4 Da LogP 1.20 TPSA 159.3	1 viol.	Alert	`O=C(NCCCC[C@@H](CO)NC(=O)c1cccc(O)c1O)c1cccc(O)…`
ZINC194482295	0.519	264.7 Da LogP 1.13 TPSA 58.2	✓ Ro5	✓ Clean	`C#CCNC(=O)CNC(=O)c1cccc(Cl)c1C`
ZINC21957522	0.513	227.2 Da LogP 0.00 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(N[C@H](CO)C(=O)O)c1ccc(F)cc1`
ZINC21957525	0.513	227.2 Da LogP 0.00 TPSA 86.6	✓ Ro5	✓ Clean	`O=C(N[C@@H](CO)C(=O)O)c1ccc(F)cc1`
ZINC226795611	0.513	424.4 Da LogP -0.22 TPSA 207.4	1 viol.	✓ Clean	`O=C(O)CC[C@H](NC(=O)c1ccccc1C(=O)N[C@H](CCC(=O)…`
ZINC226795619	0.513	424.4 Da LogP -0.22 TPSA 207.4	1 viol.	✓ Clean	`O=C(O)CC[C@H](NC(=O)c1ccccc1C(=O)N[C@@H](CCC(=O…`
ZINC226795624	0.513	424.4 Da LogP -0.22 TPSA 207.4	1 viol.	✓ Clean	`O=C(O)CC[C@@H](NC(=O)c1ccccc1C(=O)N[C@H](CCC(=O…`
ZINC4611493	0.513	210.2 Da LogP -0.74 TPSA 99.5	✓ Ro5	✓ Clean	`O=C(N[C@@H](CO)C(=O)O)c1ccncc1`
ZINC4611494	0.513	210.2 Da LogP -0.74 TPSA 99.5	✓ Ro5	✓ Clean	`O=C(N[C@H](CO)C(=O)O)c1ccncc1`
ZINC22221666	0.500	254.2 Da LogP -0.23 TPSA 129.8	✓ Ro5	✓ Clean	`O=C(N[C@H](CO)C(=O)O)c1cccc([N+](=O)[O-])c1`
ZINC22221668	0.500	254.2 Da LogP -0.23 TPSA 129.8	✓ Ro5	✓ Clean	`O=C(N[C@@H](CO)C(=O)O)c1cccc([N+](=O)[O-])c1`
ZINC22761347	0.500	286.4 Da LogP 1.89 TPSA 58.2	✓ Ro5	✓ Clean	`C#CCNC(=O)[C@@H](CC(C)C)NC(=O)c1ccccc1C`
ZINC22761350	0.500	286.4 Da LogP 1.89 TPSA 58.2	✓ Ro5	✓ Clean	`C#CCNC(=O)[C@H](CC(C)C)NC(=O)c1ccccc1C`
ZINC490726	0.500	210.2 Da LogP -0.74 TPSA 99.5	✓ Ro5	✓ Clean	`O=C(N[C@H](CO)C(=O)O)c1cccnc1`
ZINC574217561	0.500	307.2 Da LogP 0.67 TPSA 95.9	✓ Ro5	✓ Clean	`COC(=O)[C@H](CO)NC(=O)c1cccc(C(F)(F)F)c1O`

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.