Protein profile

VK055_2441

FKBP-type peptidyl-prolyl cis-trans isomerase family protein

Genome: KpATCC43816

Gene: AIK81038.1 Structure source: AlphaFold + ColabFold UniProt A0A483LPQ4

Export view

Amino acids 647

Annotations 7

Features 29

PDB binders 2

Druggability 0.72

Overview

Basic information about this protein and its source genome.

Accession: VK055_2441
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK81038.1
Status: annotated
Amino acids: 647
Structure source: AlphaFold + ColabFold

5.2.1.8

GO:0006457 The process of assisting in the covalent and noncovalent assembly of single chain polypeptides or multisubunit complexes into the correct tertiary structure. GO:0003755 Catalysis of the reaction: peptidyl-proline (omega=180) = peptidyl-proline (omega=0). GO:0000775 The region of a chromosome that includes the centromeric DNA and associated proteins. In monocentric chromosomes, this region corresponds to a single area of the chromosome, whereas in holocentric chromosomes, it is evenly distributed along the chromosome. GO:0000922 Either of the ends of a spindle, where spindle microtubules are organized; usually contains a microtubule organizing center and accessory molecules, spindle microtubules and astral microtubules. GO:0070840 Binding to a dynein complex, a protein complex that contains two or three dynein heavy chains and several light chains, and has microtubule motor activity. GO:0008017 Binding to a microtubule, a filament composed of tubulin monomers.

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: 68.79

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 0.72

Structure A0A483LPQ4

Pocket Pocket 43

P2Rank 0.015

Structure A0A483LPQ4

Pocket Pocket 1

ColabFold model

FPocket 0.423 · Pocket 39

P2Rank 0.013 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 2 / 4744 genomes with a hit

Normalized 0

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

5.2.1.8

Gene Ontology (GO)

GO:0006457 The process of assisting in the covalent and noncovalent assembly of single chain polypeptides or multisubunit complexes into the correct tertiary structure.
GO:0003755 Catalysis of the reaction: peptidyl-proline (omega=180) = peptidyl-proline (omega=0).
GO:0000775 The region of a chromosome that includes the centromeric DNA and associated proteins. In monocentric chromosomes, this region corresponds to a single area of the chromosome, whereas in holocentric chromosomes, it is evenly distributed along the chromosome.
GO:0000922 Either of the ends of a spindle, where spindle microtubules are organized; usually contains a microtubule organizing center and accessory molecules, spindle microtubules and astral microtubules.
GO:0070840 Binding to a dynein complex, a protein complex that contains two or three dynein heavy chains and several light chains, and has microtubule motor activity.
GO:0008017 Binding to a microtubule, a filament composed of tubulin monomers.

Sequence Features

Domain/signature hits from InterPro and related databases.

29 records

Show feature table

Start	End	DB	Term	Name
117	144	Coils	Coil	Coil
311	373	Coils	Coil	Coil
1	30	Phobius	SIGNAL_PEPTIDE	Signal peptide region
536	645	Gene3D	G3DSA:3.10.50.40	-
536	645	InterPro	IPR046357	Peptidyl-prolyl cis-trans isomerase domain superfamily
37	57	Coils	Coil	Coil
444	536	Pfam	PF01346	Domain amino terminal to FKBP-type peptidyl-prolyl isomerase
444	536	InterPro	IPR000774	Peptidyl-prolyl cis-trans isomerase, FKBP-type, N-terminal
1	30	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
82	102	Coils	Coil	Coil
425	535	Gene3D	G3DSA:1.10.287.460	-
425	535	InterPro	IPR036944	Peptidyl-prolyl cis-trans isomerase, FKBP-type, N-terminal domain superfamily
255	303	Coils	Coil	Coil
150	247	Coils	Coil	Coil
13	35	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
4	22	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
365	388	MobiDBLite	mobidb-lite	consensus disorder prediction
1	21	SignalP_EUK	SignalP-noTM	SignalP-noTM
31	647	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
444	640	SUPERFAMILY	SSF54534	FKBP-like
23	30	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
402	422	Coils	Coil	Coil
1	30	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
553	638	Pfam	PF00254	FKBP-type peptidyl-prolyl cis-trans isomerase
553	638	InterPro	IPR001179	FKBP-type peptidyl-prolyl cis-trans isomerase domain
1	3	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
556	642	ProSiteProfiles	PS50059	FKBP-type peptidyl-prolyl cis-trans isomerase domain profile.
556	642	InterPro	IPR001179	FKBP-type peptidyl-prolyl cis-trans isomerase domain
42	78	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...

Legend High Medium Low

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_A0A483LPQ4	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2441	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
43				0.72
5				0.465
34				0.41
26				0.292

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
39				0.423

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.

37 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
FK5	1Q6I	P45523	804.0 Da LogP 4.64 TPSA 178.4	2 viol.	✓ Clean	`C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C…`
RAP	2VCD	Q5ZXE0	914.2 Da LogP 6.18 TPSA 195.4	3 viol.	✓ Clean	`C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C\C=C\[C@H](C[C@H…`

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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL4062637	Q70YI1	6.22	482.4 Da LogP 4.37 TPSA 70.6	✓ Ro5	✓ Clean	`CC[C@H]1CN(Cc2ccccn2)C(=O)[C@@H]2CCC[C@H]1N2S(=…`
6UO	Q70YI1	—	432.5 Da LogP 2.17 TPSA 102.9	✓ Ro5	✓ Clean	`c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCOC(=O)c…`
CHEMBL3924013	Q70YI1	—	402.5 Da LogP 2.94 TPSA 76.6	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@@H]1CCCCN1S(=O)(=O)Cc1ccccc1`

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
ZINC95461501	0.712	338.5 Da LogP 3.61 TPSA 42.4	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@H]1CCCCN1Cc1ccccc1`
ZINC95461502	0.712	338.5 Da LogP 3.61 TPSA 42.4	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@@H]1CCCCN1Cc1ccccc1`
ZINC49960520	0.582	396.5 Da LogP 3.76 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@@H]1CCCN1C(=O)C12CC3CC(CC(C…`
ZINC49960522	0.582	396.5 Da LogP 3.76 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3…`
ZINC78876901	0.571	324.4 Da LogP 2.82 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)[C@@H]1CCCCN1C(=O)c1cccnc1`
ZINC78876906	0.571	324.4 Da LogP 2.82 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)[C@H]1CCCCN1C(=O)c1cccnc1`
ZINC15566298	0.565	402.5 Da LogP 3.43 TPSA 76.6	✓ Ro5	✓ Clean	`C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCCCc2cccnc2)…`
ZINC15566300	0.565	402.5 Da LogP 3.43 TPSA 76.6	✓ Ro5	✓ Clean	`C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCCCc2cccnc2)c…`
ZINC3827029	0.559	360.5 Da LogP 2.55 TPSA 76.6	✓ Ro5	✓ Clean	`CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1`
ZINC71890097	0.547	338.4 Da LogP 2.75 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)CCc1cccnc1`
ZINC71890098	0.547	338.4 Da LogP 2.75 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)[C@H]1CCCN1C(=O)CCc1cccnc1`
ZINC97108697	0.540	297.4 Da LogP 1.52 TPSA 73.3	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@@H]1CCCCS1(=O)=O`
ZINC97108698	0.540	297.4 Da LogP 1.52 TPSA 73.3	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@H]1CCCCS1(=O)=O`
ZINC75127675	0.537	306.4 Da LogP 2.04 TPSA 68.7	✓ Ro5	✓ Clean	`COC(=O)N1CCC[C@H](C(=O)OCCCc2cccnc2)C1`
ZINC75127677	0.537	306.4 Da LogP 2.04 TPSA 68.7	✓ Ro5	✓ Clean	`COC(=O)N1CCC[C@@H](C(=O)OCCCc2cccnc2)C1`
ZINC2325870922	0.535	415.5 Da LogP 2.70 TPSA 72.9	✓ Ro5	✓ Clean	`O=C(OCCc1ccc2c(c1)CCO2)[C@@H]1CCCN1S(=O)(=O)Cc1…`
ZINC2325870923	0.535	415.5 Da LogP 2.70 TPSA 72.9	✓ Ro5	✓ Clean	`O=C(OCCc1ccc2c(c1)CCO2)[C@H]1CCCN1S(=O)(=O)Cc1c…`
ZINC25767611	0.526	268.3 Da LogP 0.47 TPSA 80.5	✓ Ro5	✓ Clean	`NC(=O)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1`
ZINC25767614	0.526	268.3 Da LogP 0.47 TPSA 80.5	✓ Ro5	✓ Clean	`NC(=O)[C@H]1CCCN1S(=O)(=O)Cc1ccccc1`
ZINC12787881	0.525	302.4 Da LogP 2.75 TPSA 50.3	✓ Ro5	✓ Clean	`O=S(=O)(Cc1ccccc1)N1CCC[C@@H]1c1cccnc1`
ZINC12787885	0.525	302.4 Da LogP 2.75 TPSA 50.3	✓ Ro5	✓ Clean	`O=S(=O)(Cc1ccccc1)N1CCC[C@H]1c1cccnc1`
ZINC22144279	0.518	269.3 Da LogP 1.07 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1`
ZINC22144281	0.518	269.3 Da LogP 1.07 TPSA 74.7	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCN1S(=O)(=O)Cc1ccccc1`
ZINC32181093	0.517	241.3 Da LogP 2.87 TPSA 39.2	✓ Ro5	✓ Clean	`O=C(OCCCc1ccccc1)c1cccnc1`
ZINC78948200	0.508	338.4 Da LogP 2.72 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCCc1cccnc1)C1CCN(C(=O)c2ccccc2)CC1`
ZINC66518303	0.507	393.3 Da LogP 3.92 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@@H]1CCN(c2cc(Cl)ccc2Cl)C1=O`
ZINC66518304	0.507	393.3 Da LogP 3.92 TPSA 59.5	✓ Ro5	✓ Clean	`O=C(OCCCc1cccnc1)[C@H]1CCN(c2cc(Cl)ccc2Cl)C1=O`
ZINC22591090	0.500	248.3 Da LogP 2.00 TPSA 42.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1CCCCN1Cc1cccnc1`
ZINC22591096	0.500	248.3 Da LogP 2.00 TPSA 42.4	✓ Ro5	✓ Clean	`CCOC(=O)[C@H]1CCCCN1Cc1cccnc1`
ZINC391816	0.500	213.2 Da LogP 2.44 TPSA 39.2	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1cccnc1`
ZINC40510480	0.500	311.4 Da LogP 0.55 TPSA 79.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCCc1cccnc1`
ZINC40510481	0.500	311.4 Da LogP 0.55 TPSA 79.4	✓ Ro5	✓ Clean	`CS(=O)(=O)N1CCCC[C@H]1C(=O)NCCc1cccnc1`

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.