Protein profile

VK055_2864

FKBP-type peptidyl-prolyl cis-trans isomerase

Genome: KpATCC43816

Gene: AIK81453.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GI67

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Amino acids 206

Annotations 3

Features 14

PDB binders 10

Druggability 0.404

Overview

Basic information about this protein and its source genome.

Accession: VK055_2864
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK81453.1
Status: annotated
Amino acids: 206
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).

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 48.246
Human E-value: 9.57e-21
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 90.777
DEG E-value: 1.11e-136
Localization: Cytoplasmic
ColabFold pLDDT: 94.71

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 0.404

Structure A0A0H3GI67

Pocket Pocket 8

P2Rank 0.319

Structure A0A0H3GI67

Pocket Pocket 1

ColabFold model

FPocket 0.251 · Pocket 4

P2Rank 0.281 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 164 / 4744 genomes with a hit

Normalized 0.035

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 2 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).

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
98	204	Gene3D	G3DSA:3.10.50.40	-
98	204	InterPro	IPR046357	Peptidyl-prolyl cis-trans isomerase domain superfamily
87	205	PANTHER	PTHR43811	FKBP-TYPE PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FKPA
116	203	Pfam	PF00254	FKBP-type peptidyl-prolyl cis-trans isomerase
116	203	InterPro	IPR001179	FKBP-type peptidyl-prolyl cis-trans isomerase domain
11	108	Pfam	PF01346	Domain amino terminal to FKBP-type peptidyl-prolyl isomerase
11	108	InterPro	IPR000774	Peptidyl-prolyl cis-trans isomerase, FKBP-type, N-terminal
2	97	Gene3D	G3DSA:1.10.287.460	-
2	97	InterPro	IPR036944	Peptidyl-prolyl cis-trans isomerase, FKBP-type, N-terminal domain superfamily
8	205	SUPERFAMILY	SSF54534	FKBP-like
2	98	FunFam	G3DSA:1.10.287.460:FF:000001	Peptidyl-prolyl cis-trans isomerase
99	206	FunFam	G3DSA:3.10.50.40:FF:000004	Peptidyl-prolyl cis-trans isomerase
120	206	ProSiteProfiles	PS50059	FKBP-type peptidyl-prolyl cis-trans isomerase domain profile.
120	206	InterPro	IPR001179	FKBP-type peptidyl-prolyl cis-trans isomerase domain

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_A0A0H3GI67	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_2864	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
8				0.404
1				0.293
4				0.218
2				0.005

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				7.28	0.319
2				2.48	0.056

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				0.251
2				0.16
13				0.121
10				0.105

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				6.6	0.281

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.

62 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
4GI	4GIV	Q3JK38	433.5 Da LogP 2.71 TPSA 119.7	✓ Ro5	✓ Clean	`c1cc(cc(c1)S(=O)(=O)N2CCCC[C@H]2C(=O)OCCCc3cccn…`
6UO	5KLX	Q3JK38	432.5 Da LogP 2.17 TPSA 102.9	✓ Ro5	✓ Clean	`c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCOC(=O)c…`
854	4FN2	Q3JK38	311.4 Da LogP 1.93 TPSA 63.7	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)Cc2ccccc2`
861	4G50	Q3JK38	491.6 Da LogP 3.57 TPSA 91.4	✓ Ro5	✓ Clean	`COc1cc(cc(c1OC)OC)CCCOC(=O)[C@@H]2CCCCN2S(=O)(=…`
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…`
L2S	2L2S	Q3JK38	249.4 Da LogP 3.10 TPSA 20.3	✓ Ro5	✓ Clean	`Cc1ccc(cc1)SCC(=O)N2CCCCC2`
LL7	6O49	Q3JK38	519.6 Da LogP 2.54 TPSA 123.3	1 viol.	✓ Clean	`COc1cc(cc(c1OC)OC)NC(=O)CCNC(=O)[C@@H]2CCCCN2S(…`
LLD	6O4A	Q3JK38	431.5 Da LogP 1.74 TPSA 105.7	✓ Ro5	✓ Clean	`c1ccc(cc1)CS(=O)(=O)N2CCCC[C@H]2C(=O)OCCNC(=O)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…`
TLA	5XB0	Q88B84	150.1 Da LogP -2.12 TPSA 115.1	✓ Ro5	✓ Clean	`[C@@H]([C@H](C(=O)O)O)(C(=O)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).

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(=…`
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
ZINC449964	1.000	249.4 Da LogP 3.10 TPSA 20.3	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)N2CCCCC2)cc1`
ZINC454313	1.000	263.4 Da LogP 3.49 TPSA 20.3	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)N2CCCCCC2)cc1`
ZINC444277	0.967	235.4 Da LogP 2.71 TPSA 20.3	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)N2CCCC2)cc1`
ZINC12866189	0.903	221.3 Da LogP 2.32 TPSA 20.3	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)N2CCC2)cc1`
ZINC1133004	0.839	414.6 Da LogP 3.86 TPSA 40.6	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)N2CCN(C(=O)CSc3ccc(C)cc3)CC2)cc1`
ZINC382512	0.750	263.4 Da LogP 3.49 TPSA 20.3	✓ Ro5	✓ Clean	`Cc1ccc(SCCC(=O)N2CCCCC2)cc1`
ZINC19792377	0.743	264.4 Da LogP 1.86 TPSA 23.6	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)N2CCN(C)CC2)cc1`
ZINC89548993	0.743	308.4 Da LogP 0.75 TPSA 60.9	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)N2CCN(C(=O)CO)CC2)cc1`
ZINC38079080	0.735	279.4 Da LogP 3.28 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(CSc1ccc(O)cc1)N1CCCCCCC1`
ZINC69846012	0.725	346.5 Da LogP 2.95 TPSA 40.6	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)N2CCC[C@H](C(=O)N3CCCC3)C2)cc1`
ZINC69846019	0.725	346.5 Da LogP 2.95 TPSA 40.6	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)N2CCC[C@@H](C(=O)N3CCCC3)C2)cc1`
ZINC444149	0.722	251.4 Da LogP 1.95 TPSA 29.5	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)N2CCOCC2)cc1`
ZINC469815	0.722	249.4 Da LogP 3.10 TPSA 20.3	✓ Ro5	✓ Clean	`Cc1ccc(SCCC(=O)N2CCCC2)cc1`
ZINC3237508	0.714	328.3 Da LogP 3.94 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(CSc1ccc(Br)cc1)N1CCCCCC1`
ZINC40159903	0.714	253.3 Da LogP 2.93 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(CSc1ccc(F)cc1)N1CCCCC1`
ZINC443514	0.714	269.8 Da LogP 3.44 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(CSc1ccc(Cl)cc1)N1CCCCC1`
ZINC452738	0.714	283.8 Da LogP 3.83 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(CSc1ccc(Cl)cc1)N1CCCCCC1`
ZINC479739	0.714	314.2 Da LogP 3.55 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(CSc1ccc(Br)cc1)N1CCCCC1`
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`
ZINC2064548	0.706	249.4 Da LogP 3.18 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(CSc1ccccc1)N1CCCCCC1`
ZINC38078738	0.706	237.3 Da LogP 2.11 TPSA 40.5	✓ Ro5	✓ Clean	`O=C(CSc1ccc(O)cc1)N1CCCC1`
ZINC443732	0.706	235.4 Da LogP 2.79 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(CSc1ccccc1)N1CCCCC1`
ZINC6742623	0.706	263.4 Da LogP 3.57 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(CSc1ccccc1)N1CCCCCCC1`
ZINC19849974	0.703	278.4 Da LogP 2.25 TPSA 23.6	✓ Ro5	✓ Clean	`CCN1CCN(C(=O)CSc2ccc(C)cc2)CC1`
ZINC20451735	0.703	265.4 Da LogP 2.80 TPSA 29.5	✓ Ro5	✓ Clean	`COc1ccc(SCC(=O)N2CCCCC2)cc1`
ZINC309273	0.703	263.4 Da LogP 3.35 TPSA 20.3	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)N2CCC(C)CC2)cc1`
ZINC12359024	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC13533920	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC1532740	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC1549593	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC2013424	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O`
ZINC3581021	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC3860635	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O`
ZINC40047465	0.692	292.4 Da LogP 1.83 TPSA 49.4	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)NCC(=O)N2CCCC2)cc1`
ZINC459910	0.692	292.4 Da LogP 1.81 TPSA 63.4	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)N2CCC(C(N)=O)CC2)cc1`
ZINC5783661	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O`
ZINC6072527	0.692	210.1 Da LogP -3.40 TPSA 155.5	1 viol.	✓ Clean	`O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O`
ZINC22220121	0.686	265.3 Da LogP 2.10 TPSA 57.6	✓ Ro5	✓ Clean	`O=C(O)c1ccc(SCC(=O)N2CCCC2)cc1`
ZINC2845544	0.686	239.3 Da LogP 2.54 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(CSc1ccc(F)cc1)N1CCCC1`
ZINC3233408	0.686	300.2 Da LogP 3.16 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(CSc1ccc(Br)cc1)N1CCCC1`
ZINC443844	0.686	255.8 Da LogP 3.05 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(CSc1ccc(Cl)cc1)N1CCCC1`
ZINC616584	0.684	322.4 Da LogP 2.39 TPSA 49.9	✓ Ro5	✓ Clean	`CCOC(=O)N1CCN(C(=O)CSc2ccc(C)cc2)CC1`
ZINC9591604	0.684	292.4 Da LogP 2.75 TPSA 49.4	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(SCC(=O)N2CCCCC2)cc1`
ZINC561733	0.676	221.3 Da LogP 2.40 TPSA 20.3	✓ Ro5	✓ Clean	`O=C(CSc1ccccc1)N1CCCC1`
ZINC12977119	0.676	249.4 Da LogP 3.02 TPSA 20.3	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)N2CCCC2)cc1C`
ZINC20484525	0.676	251.4 Da LogP 2.41 TPSA 29.5	✓ Ro5	✓ Clean	`COc1ccc(SCC(=O)N2CCCC2)cc1`
ZINC621674	0.659	321.4 Da LogP 2.89 TPSA 46.6	✓ Ro5	✓ Clean	`CCOC(=O)[C@H]1CCCN(C(=O)CSc2ccc(C)cc2)C1`
ZINC621675	0.659	321.4 Da LogP 2.89 TPSA 46.6	✓ Ro5	✓ Clean	`CCOC(=O)[C@@H]1CCCN(C(=O)CSc2ccc(C)cc2)C1`
ZINC18044105	0.658	277.4 Da LogP 3.59 TPSA 20.3	✓ Ro5	✓ Clean	`Cc1ccc(SCC(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1`

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.