Protein profile

VK055_1414

pirin family protein

Genome: KpATCC43816

Gene: AIK80036.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GMM9

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Amino acids 286

Annotations 1

Features 15

PDB binders 5

Druggability 0.859

Overview

Basic information about this protein and its source genome.

Accession: VK055_1414
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK80036.1
Status: annotated
Amino acids: 286
Structure source: AlphaFold + ColabFold

GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.659
Human E-value: 6.62e-44
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 98.08

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 0.859

Structure A0A0H3GMM9

Pocket Pocket 4

P2Rank 0.63

Structure A0A0H3GMM9

Pocket Pocket 1

ColabFold model

FPocket 0.952 · Pocket 1

P2Rank 0.771 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 104 / 4744 genomes with a hit

Normalized 0.022

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

15 records

Show feature table

Start	End	DB	Term	Name
149	253	Gene3D	G3DSA:2.60.120.10	Jelly Rolls
149	253	InterPro	IPR014710	RmlC-like jelly roll fold
2	285	SUPERFAMILY	SSF51182	RmlC-like cupins
2	285	InterPro	IPR011051	RmlC-like cupin domain superfamily
1	286	PANTHER	PTHR43594	QUERCETIN 2,3-DIOXYGENASE
2	286	PIRSF	PIRSF006232	Pirin
2	286	InterPro	IPR012093	Pirin
20	130	CDD	cd02909	cupin_pirin_N
17	279	Gene3D	G3DSA:2.60.120.10	Jelly Rolls
17	279	InterPro	IPR014710	RmlC-like jelly roll fold
20	127	Pfam	PF02678	Pirin
20	127	InterPro	IPR003829	Pirin, N-terminal domain
179	252	CDD	cd02247	cupin_pirin_C
182	284	Pfam	PF05726	Pirin C-terminal cupin domain
182	284	InterPro	IPR008778	Pirin, C-terminal 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_A0A0H3GMM9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_1414	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
4				0.859
7				0.203

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				8.67	0.463

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				0.952

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				12.8	0.662

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.

65 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
3F1	3ACL	O00625	399.5 Da LogP 4.75 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1ccc(cc1)S(=O)(=O)N=[S@](C)c2ccc(cc2)OCc3cccc…`
6JQ	5JCT	O00625	550.7 Da LogP 5.85 TPSA 92.8	2 viol.	✓ Clean	`Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)CCCN4CCCC4)NC…`
FJE	6H1H	O00625	307.7 Da LogP 3.31 TPSA 71.8	✓ Ro5	✓ Clean	`c1cc(c(c(c1N)F)C(=O)c2c[nH]c3c2cc(cn3)Cl)F`
K8M	6N0K	O00625	473.9 Da LogP 5.28 TPSA 62.3	1 viol.	✓ Clean	`c1cc(ccc1NC(=O)[C@@H]2CC(CN(C2)C(=O)c3cc(cc(c3)…`
K8S	6N0J	O00625	444.9 Da LogP 5.34 TPSA 62.6	1 viol.	✓ Clean	`c1cc(cc(c1)C(=O)N2C[C@H](CC(C2)(F)F)C(=O)Nc3ccc…`

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
CHEMBL4099031	O00625	7.75	451.5 Da LogP 5.68 TPSA 80.3	1 viol.	✓ Clean	`Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)CCCO5)ccc…`
CHEMBL4063438	O00625	7.57	451.5 Da LogP 5.43 TPSA 80.3	1 viol.	✓ Clean	`Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)COCC5)ccc…`
CHEMBL4077078	O00625	7.57	451.5 Da LogP 5.68 TPSA 80.3	1 viol.	✓ Clean	`Cc1ccc2cc(C(=O)Nc3cc(NC(=O)c4ccc5c(c4)OCCC5)ccc…`
CHEMBL4087666	O00625	7.55	552.6 Da LogP 5.29 TPSA 102.0	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc…`
CHEMBL4088624	O00625	7.52	580.7 Da LogP 6.07 TPSA 102.0	2 viol.	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc…`
CHEMBL4473676	O00625	7.48	614.1 Da LogP 6.08 TPSA 96.0	2 viol.	✓ Clean	`CC(C)(C)N1CCN(Cc2ccc3cc(C(=O)Nc4cc(NC(=O)c5ccc6…`
CHEMBL4096048	O00625	7.42	443.5 Da LogP 4.63 TPSA 88.7	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2c(…`
FJH	O00625	7.42	453.5 Da LogP 5.13 TPSA 89.6	1 viol.	✓ Clean	`Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)C)NC(=O)c4ccc…`
CHEMBL1230119	O00625	6.22	399.5 Da LogP 4.75 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)/N=S(\C)c2ccc(OCc3ccccc3)cc2)cc1`
324	O00625	6.17	413.8 Da LogP 3.88 TPSA 91.9	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3…`

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
ZINC39059267	1.000	413.8 Da LogP 3.88 TPSA 91.9	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc2…`
ZINC4321874	1.000	399.5 Da LogP 4.75 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N=[S@@](C)c2ccc(OCc3ccccc3)cc2)…`
ZINC4321875	1.000	399.5 Da LogP 4.75 TPSA 55.7	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N=[S@](C)c2ccc(OCc3ccccc3)cc2)c…`
ZINC72115182	0.814	458.3 Da LogP 3.99 TPSA 91.9	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc2…`
ZINC117786092	0.776	352.1 Da LogP 3.42 TPSA 71.8	✓ Ro5	✓ Clean	`Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F`
ZINC16651288	0.673	388.4 Da LogP 4.27 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccccc1`
ZINC13154277	0.667	293.4 Da LogP 3.17 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)/N=[S@](\C)c2ccccc2)cc1`
ZINC136324	0.667	293.4 Da LogP 3.17 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)/N=[S@@](\C)c2ccccc2)cc1`
ZINC575441167	0.667	391.4 Da LogP 3.99 TPSA 97.6	✓ Ro5	✓ Clean	`Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)c…`
ZINC4520679	0.648	326.4 Da LogP 2.98 TPSA 76.7	✓ Ro5	✓ Clean	`CC(=O)Nc1cc(C(=O)Nc2ccc3c(c2)OCCO3)ccc1C`
ZINC71257365	0.646	415.8 Da LogP 3.73 TPSA 95.1	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(F)c([C@H](O)c2c[nH]c3ncc(Cl)…`
ZINC71257366	0.646	415.8 Da LogP 3.73 TPSA 95.1	✓ Ro5	✓ Clean	`CCCS(=O)(=O)Nc1ccc(F)c([C@@H](O)c2c[nH]c3ncc(Cl…`
ZINC4963127	0.644	323.4 Da LogP 3.18 TPSA 55.7	✓ Ro5	✓ Clean	`COc1ccc([S@@](C)=NS(=O)(=O)c2ccc(C)cc2)cc1`
ZINC6022329	0.644	323.4 Da LogP 3.18 TPSA 55.7	✓ Ro5	✓ Clean	`COc1ccc([S@](C)=NS(=O)(=O)c2ccc(C)cc2)cc1`
ZINC25886029	0.643	446.5 Da LogP 3.76 TPSA 131.8	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc(NC(N)=O)cc2)cc1NC(=O)c1ccc2c…`
ZINC44758310	0.643	374.4 Da LogP 4.23 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1ccc2c(c1)OCO2`
ZINC2087917374	0.635	333.4 Da LogP 3.28 TPSA 63.2	✓ Ro5	✓ Clean	`Cc1ccc2cc(C(=O)Nc3ccc4c(c3)CNCCO4)ccc2n1`
ZINC262271	0.635	283.3 Da LogP 3.33 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1C`
ZINC13146946	0.634	307.4 Da LogP 3.48 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(/[S@@](C)=N\S(=O)(=O)c2ccc(C)cc2)cc1`
ZINC13146947	0.634	307.4 Da LogP 3.48 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(/[S@](C)=N\S(=O)(=O)c2ccc(C)cc2)cc1`
ZINC266458	0.623	283.3 Da LogP 3.33 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(C)c(NC(=O)c2ccc3c(c2)OCCO3)c1`
ZINC3360768	0.621	326.4 Da LogP 3.63 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1nc2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2s1`
ZINC4842405	0.621	320.3 Da LogP 3.57 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1ccc2c(NC(=O)c3ccc4c(c3)OCCO4)cccc2n1`
ZINC120410797	0.618	294.3 Da LogP 4.24 TPSA 42.0	✓ Ro5	✓ Clean	`Cc1ccc2cc(C(=O)Nc3cc(F)ccc3C)ccc2n1`
ZINC2325821495	0.617	318.4 Da LogP 3.87 TPSA 51.2	✓ Ro5	✓ Clean	`Cc1cc2cc(C(=O)Nc3ccc4c(c3)COCC4)ccc2cn1`
ZINC27021846	0.617	468.4 Da LogP 4.59 TPSA 95.1	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cc1NC(=O)c1c…`
ZINC7599071	0.617	378.4 Da LogP 3.86 TPSA 89.8	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1NC(=O)c1ccco1`
ZINC36392233	0.613	338.4 Da LogP 3.78 TPSA 67.4	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)C(C)C)cc1NC(=O)c1ccc2c(c1)CCO2`
ZINC9502953	0.611	326.4 Da LogP 2.38 TPSA 76.7	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)OCCO3)c1`
ZINC9550354	0.611	313.3 Da LogP 2.72 TPSA 84.9	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)O)cc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC2087916878	0.609	469.5 Da LogP 4.12 TPSA 98.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3ccn(C)c(=O)c3c2)cc1NC(=O)c1c…`
ZINC8060153	0.607	335.4 Da LogP 3.27 TPSA 73.3	✓ Ro5	✓ Clean	`Cc1nc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2nc1C`
ZINC158443	0.604	283.3 Da LogP 3.33 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1C`
ZINC4841115	0.603	320.3 Da LogP 3.57 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1ccc2cccc(NC(=O)c3ccc4c(c3)OCCO4)c2n1`
ZINC20201314	0.600	270.3 Da LogP 2.41 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cn1`
ZINC20429572	0.600	284.3 Da LogP 2.60 TPSA 73.6	✓ Ro5	✓ Clean	`Cc1ccc(N)cc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC20429581	0.600	284.3 Da LogP 2.60 TPSA 73.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1N`
ZINC7970832	0.600	287.3 Da LogP 3.16 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC7971607	0.600	287.3 Da LogP 3.16 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1F`
ZINC2162896	0.596	354.4 Da LogP 4.34 TPSA 52.6	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)Oc2ccc(OCc3ccccc3)cc2)cc1`
ZINC67575	0.593	326.4 Da LogP 3.63 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1nc2cc(NC(=O)c3ccc4c(c3)OCCO4)ccc2s1`
ZINC7801466	0.589	327.3 Da LogP 2.81 TPSA 73.9	✓ Ro5	✓ Clean	`COC(=O)c1ccc(C)c(NC(=O)c2ccc3c(c2)OCCO3)c1`
ZINC16649454	0.586	374.4 Da LogP 4.23 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1NC(=O)c1ccccc1`
ZINC19169257	0.582	297.4 Da LogP 3.72 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)OCCCO3)cc1C`
ZINC6947574	0.580	313.3 Da LogP 2.48 TPSA 66.0	✓ Ro5	✓ Clean	`O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2`
ZINC8940094	0.579	352.4 Da LogP 2.91 TPSA 76.7	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC19939763	0.576	320.3 Da LogP 3.57 TPSA 60.5	✓ Ro5	✓ Clean	`Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)c2ccccc2n1`
ZINC878086	0.574	269.3 Da LogP 3.02 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)c1ccc2c(c1)OCCO2`
ZINC237722684	0.574	297.3 Da LogP 2.88 TPSA 75.6	✓ Ro5	✓ Clean	`Cc1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1C(=O)O`
ZINC19169411	0.571	297.4 Da LogP 3.72 TPSA 47.6	✓ Ro5	✓ Clean	`Cc1ccc(C)c(NC(=O)c2ccc3c(c2)OCCCO3)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.