Protein profile

VK055_3753

bacterioferritin

Genome: KpATCC43816

Gene: AIK82307.1 bfr Structure source: AlphaFold + ColabFold UniProt A6TEX5

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Amino acids 128

Annotations 3

Features 25

PDB binders 13

Druggability 0.403

Overview

Basic information about this protein and its source genome.

Accession: VK055_3753
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82307.1 bfr
Status: annotated
Amino acids: 128
Structure source: AlphaFold + ColabFold

GO:0006826 The directed movement of iron (Fe) ions into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore. GO:0008199 Binding to a ferric iron ion, Fe(III). GO:0006879 A homeostatic process involved in the maintenance of a steady state level of iron ions within a cell.

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: Cytoplasmic
ColabFold pLDDT: 96.89

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 0.403

Structure A6TEX5

Pocket Pocket 2

P2Rank 0.235

Structure A6TEX5

Pocket Pocket 1

ColabFold model

FPocket 0.305 · Pocket 6

P2Rank 0.237 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 154 / 4744 genomes with a hit

Normalized 0.032

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0006826 The directed movement of iron (Fe) ions into, out of or within a cell, or between cells, by means of some agent such as a transporter or pore.
GO:0008199 Binding to a ferric iron ion, Fe(III).
GO:0006879 A homeostatic process involved in the maintenance of a steady state level of iron ions within a cell.

Sequence Features

Domain/signature hits from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
1	128	Gene3D	G3DSA:1.20.1260.10	-
1	128	InterPro	IPR012347	Ferritin-like
1	127	PIRSF	PIRSF002560	Bacterioferritin
1	127	InterPro	IPR002024	Bacterioferritin
14	34	PRINTS	PR00601	Bacterioferritin signature
14	34	InterPro	IPR002024	Bacterioferritin
98	119	PRINTS	PR00601	Bacterioferritin signature
98	119	InterPro	IPR002024	Bacterioferritin
77	97	PRINTS	PR00601	Bacterioferritin signature
77	97	InterPro	IPR002024	Bacterioferritin
56	76	PRINTS	PR00601	Bacterioferritin signature
56	76	InterPro	IPR002024	Bacterioferritin
35	55	PRINTS	PR00601	Bacterioferritin signature
35	55	InterPro	IPR002024	Bacterioferritin
1	124	CDD	cd00907	Bacterioferritin
1	124	InterPro	IPR002024	Bacterioferritin
1	125	PANTHER	PTHR30295	BACTERIOFERRITIN
1	115	ProSiteProfiles	PS50905	Ferritin-like diiron domain profile.
1	115	InterPro	IPR009040	Ferritin-like diiron domain
1	112	Pfam	PF00210	Ferritin-like domain
1	112	InterPro	IPR008331	Ferritin/DPS protein domain
1	125	NCBIfam	TIGR00754	bacterioferritin
1	125	InterPro	IPR002024	Bacterioferritin
1	124	SUPERFAMILY	SSF47240	Ferritin-like
1	124	InterPro	IPR009078	Ferritin-like superfamily

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_A6TEX5	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_3753	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				0.036
7				0.004
3				0.001
1				0.0

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	5.83	0.235
2	4.18	0.14
3	1.59	0.02

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
6				0.305
5				0.001
1				0.0
4				0.0

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	5.86	0.237
2	4.32	0.148
3	2.04	0.037

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.

63 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
3PY	1NFV	Q93PP9	104.1 Da LogP -1.37 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)C(=O)O)O`
BTB	2Y3Q	P0ABD3	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
CXS	3R2H	Q9HWF9	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`C1CCC(CC1)NCCCS(=O)(=O)O`
FEC	1NFV	Q93PP9	708.5 Da LogP 2.75 TPSA 165.1	1 viol.	✓ Clean	`Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe@]47n2c(c1CCC(=O)O…`
FES	4E6K	Q9HY79	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
KSY	6NLN	Q9HY79	296.3 Da LogP 2.32 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)CCCNc2cccc3c2C(=O)NC3=O`
KT1	6NLM	Q9HY79	326.4 Da LogP 2.33 TPSA 87.7	✓ Ro5	✓ Clean	`COc1cc(ccc1CCCNc2cccc3c2C(=O)NC3=O)O`
KT4	6NLL	Q9HY79	312.3 Da LogP 2.03 TPSA 98.7	✓ Ro5	✓ Clean	`c1cc2c(c(c1)NCCCc3ccc(cc3O)O)C(=O)NC2=O`
KT7	6NLG	Q9HY79	163.1 Da LogP 0.28 TPSA 66.4	✓ Ro5	✓ Clean	`c1cc2c(cc1O)C(=O)NC2=O`
KTG	6NLK	Q9HY79	296.3 Da LogP 2.32 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc2c(c(c1)NCCCc3ccc(cc3)O)C(=O)NC2=O`
KTM	6NLI	Q9HY79	268.3 Da LogP 1.89 TPSA 78.4	✓ Ro5	Alert	`c1ccc(c(c1)CNc2cccc3c2C(=O)NC3=O)O`
KTV	6NLJ	Q9HY79	268.3 Da LogP 1.89 TPSA 78.4	✓ Ro5	✓ Clean	`c1cc(cc(c1)O)CNc2cccc3c2C(=O)NC3=O`
MLI	6P8K	P0ABD3	102.0 Da LogP -3.12 TPSA 80.3	✓ Ro5	✓ Clean	`C(C(=O)[O-])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
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC2004372	1.000	221.3 Da LogP 1.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCNC1CCCCC1`
ZINC38364153	0.926	235.3 Da LogP 1.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCCCNC1CCCCC1`
ZINC1710230	0.786	207.3 Da LogP 0.80 TPSA 66.4	✓ Ro5	✓ Clean	`O=S(=O)(O)CCNC1CCCCC1`
ZINC5188799	0.630	280.5 Da LogP 4.39 TPSA 24.1	✓ Ro5	✓ Clean	`C(CCCNC1CCCCC1)CCNC1CCCCC1`
ZINC406661	0.615	226.0 Da LogP 1.33 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)c2cc(Br)ccc21`
ZINC136922	0.587	330.3 Da LogP 2.90 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(Cc1cccc2ccccc12)Nc1cccc2c1C(=O)NC2=O`
ZINC1695097	0.571	215.3 Da LogP 2.71 TPSA 52.5	✓ Ro5	Alert	`Oc1ccccc1CNc1ccccc1O`
ZINC56857	0.571	320.3 Da LogP 0.68 TPSA 109.4	✓ Ro5	✓ Clean	`O=C(c1ccc2c(c1)C(=O)NC2=O)c1ccc2c(c1)C(=O)NC2=O`
ZINC6702053	0.568	280.3 Da LogP 1.75 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)Nc1cccc2c1C(=O)NC2=O`
ZINC146805479	0.560	212.2 Da LogP 2.31 TPSA 57.5	✓ Ro5	✓ Clean	`O=C1c2ccc(O)cc2-c2cc(O)ccc21`
ZINC235319	0.560	212.2 Da LogP 2.31 TPSA 57.5	✓ Ro5	✓ Clean	`O=C1c2cc(O)ccc2-c2ccc(O)cc21`
ZINC3860201	0.560	240.2 Da LogP 1.87 TPSA 74.6	✓ Ro5	Alert	`O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21`
ZINC5844921	0.560	240.2 Da LogP 1.87 TPSA 74.6	✓ Ro5	Alert	`O=C1c2ccc(O)cc2C(=O)c2cc(O)ccc21`
ZINC118148564	0.556	273.0 Da LogP 1.17 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)c2cc(I)ccc21`
ZINC3279388	0.537	204.2 Da LogP 0.53 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)Nc1cccc2c1C(=O)NC2=O`
ZINC2509149	0.531	211.4 Da LogP 4.27 TPSA 12.0	✓ Ro5	✓ Clean	`CCCCCCCCNC1CCCCC1`
ZINC130127586	0.529	260.4 Da LogP 1.38 TPSA 58.2	✓ Ro5	✓ Clean	`O=S(=O)(NCCNC1CCCCCC1)C1CC1`
ZINC226860030	0.528	318.3 Da LogP 1.08 TPSA 112.6	✓ Ro5	Alert	`O=C1NC(=O)c2cc(S(=O)(=O)Nc3ccc(O)cc3)ccc21`
ZINC1512745	0.523	266.3 Da LogP 1.82 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(Nc1cccc2c1C(=O)NC2=O)c1ccccc1`
ZINC19900891	0.523	249.3 Da LogP 4.16 TPSA 32.3	✓ Ro5	✓ Clean	`Oc1cccc(CNc2cccc3ccccc23)c1`
ZINC19944707	0.523	217.2 Da LogP 3.14 TPSA 32.3	✓ Ro5	✓ Clean	`Oc1cccc(CNc2ccccc2F)c1`
ZINC16648552	0.522	246.3 Da LogP 1.55 TPSA 75.3	✓ Ro5	✓ Clean	`CC[C@@H](C)C(=O)Nc1cccc2c1C(=O)NC2=O`
ZINC16648554	0.522	246.3 Da LogP 1.55 TPSA 75.3	✓ Ro5	✓ Clean	`CC[C@H](C)C(=O)Nc1cccc2c1C(=O)NC2=O`
ZINC2334905	0.522	261.4 Da LogP 1.10 TPSA 63.9	✓ Ro5	✓ Clean	`CC(C)CCN(CCC(C)C)C(CO)(CO)CO`
ZINC3159953	0.522	261.4 Da LogP 1.38 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCN(CCCCC)C(CO)(CO)CO`
ZINC19367005	0.519	224.4 Da LogP 2.83 TPSA 24.1	✓ Ro5	✓ Clean	`C1CCC(NCCNC2CCCCC2)CC1`
ZINC208543	0.517	203.2 Da LogP 1.87 TPSA 46.2	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc2c(c1)C(=O)NC2=O`
ZINC5268326	0.511	298.3 Da LogP 1.89 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(Cc1ccc(F)cc1)Nc1cccc2c1C(=O)NC2=O`
ZINC4078608	0.510	294.3 Da LogP 2.14 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(CCc1ccccc1)Nc1cccc2c1C(=O)NC2=O`
ZINC1027896	0.500	266.2 Da LogP 0.61 TPSA 92.3	✓ Ro5	✓ Clean	`O=c1[nH]c(=O)c2ccc3c(=O)[nH]c(=O)c4ccc1c2c43`
ZINC115286332	0.500	237.3 Da LogP 2.16 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)c2c(Cc3ccccc3)cccc21`
ZINC13973188	0.500	330.3 Da LogP 2.90 TPSA 75.3	✓ Ro5	✓ Clean	`O=C(Cc1ccc2ccccc2c1)Nc1cccc2c1C(=O)NC2=O`
ZINC1672446	0.500	228.3 Da LogP 1.49 TPSA 75.3	✓ Ro5	✓ Clean	`N[C@@H](CCCCNC1CCCCC1)C(=O)O`
ZINC1728849	0.500	215.1 Da LogP 1.59 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)c2cc(C(F)(F)F)ccc21`
ZINC1758087	0.500	204.2 Da LogP 0.53 TPSA 75.3	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc2c(c1)C(=O)NC2=O`
ZINC2168583	0.500	237.3 Da LogP 0.16 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(O)C[C@@H](O)CNC1CCCCC1`
ZINC2168584	0.500	237.3 Da LogP 0.16 TPSA 86.6	✓ Ro5	✓ Clean	`O=S(=O)(O)C[C@H](O)CNC1CCCCC1`
ZINC226859898	0.500	332.3 Da LogP 1.39 TPSA 112.6	✓ Ro5	Alert	`Cc1cc(O)ccc1NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O`
ZINC236994621	0.500	290.4 Da LogP 0.85 TPSA 75.3	✓ Ro5	✓ Clean	`CCS(=O)(=O)CC(=O)NCCNC1CCCCCC1`
ZINC37125052	0.500	256.3 Da LogP 2.03 TPSA 75.4	✓ Ro5	✓ Clean	`NC(=O)Cc1ccccc1NCc1cccc(O)c1`
ZINC3896782	0.500	224.2 Da LogP 2.17 TPSA 54.4	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2cc(O)ccc21`
ZINC401250	0.500	249.3 Da LogP 4.16 TPSA 32.3	✓ Ro5	Alert	`Oc1ccccc1CNc1cccc2ccccc12`
ZINC44655186	0.500	213.4 Da LogP 3.12 TPSA 21.3	✓ Ro5	✓ Clean	`COCCCCNC1CCCCCCC1`
ZINC5297554	0.500	289.5 Da LogP 2.16 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCN(CCCCCC)C(CO)(CO)CO`
ZINC55221	0.500	223.2 Da LogP 2.24 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1NC(=O)c2cc(-c3ccccc3)ccc21`
ZINC575432149	0.500	254.0 Da LogP 0.90 TPSA 63.2	✓ Ro5	✓ Clean	`O=C1NC(=O)c2cc(Br)ccc2C1=O`
ZINC5840523	0.500	228.3 Da LogP 1.49 TPSA 75.3	✓ Ro5	✓ Clean	`N[C@H](CCCCNC1CCCCC1)C(=O)O`
ZINC97941822	0.500	317.5 Da LogP 2.94 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCCN(CCCCCCC)C(CO)(CO)CO`
ZINC97942927	0.500	373.6 Da LogP 4.51 TPSA 63.9	✓ Ro5	✓ Clean	`CCCCCCCCCN(CCCCCCCCC)C(CO)(CO)CO`

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.