Protein profile

VK055_4109

rieske [2Fe-2S] domain protein

Genome: KpATCC43816

Gene: AIK82655.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GXI0

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Amino acids 107

Annotations 2

Features 9

PDB binders 7

Druggability 0.135

Overview

Basic information about this protein and its source genome.

Accession: VK055_4109
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK82655.1
Status: annotated
Amino acids: 107
Structure source: AlphaFold + ColabFold

GO:0051537 Binding to a 2 iron, 2 sulfur (2Fe-2S) cluster; this cluster consists of two iron atoms, with two inorganic sulfur atoms found between the irons and acting as bridging ligands. GO:0046872 Binding to a metal ion.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 34.328
Human E-value: 2.22e-09
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 43.59
DEG E-value: 4.65e-15
Localization: Cytoplasmic
ColabFold pLDDT: 93.89

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 0.135

Structure A0A0H3GXI0

Pocket Pocket 2

P2Rank

Structure A0A0H3GXI0

Pocket No pockets

ColabFold model

FPocket 0.046 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 43 / 4744 genomes with a hit

Normalized 0.009

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0051537 Binding to a 2 iron, 2 sulfur (2Fe-2S) cluster; this cluster consists of two iron atoms, with two inorganic sulfur atoms found between the irons and acting as bridging ligands.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

9 records

Show feature table

Start	End	DB	Term	Name
3	99	CDD	cd03528	Rieske_RO_ferredoxin
3	99	ProSiteProfiles	PS51296	Rieske [2Fe-2S] iron-sulfur domain profile.
3	99	InterPro	IPR017941	Rieske [2Fe-2S] iron-sulphur domain
2	89	Pfam	PF00355	Rieske [2Fe-2S] domain
2	89	InterPro	IPR017941	Rieske [2Fe-2S] iron-sulphur domain
1	101	Gene3D	G3DSA:2.102.10.10	-
1	101	InterPro	IPR036922	Rieske [2Fe-2S] iron-sulphur domain superfamily
3	101	PANTHER	PTHR21496	FERREDOXIN-RELATED
1	101	SUPERFAMILY	SSF50022	ISP domain

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

No pockets are loaded yet for the displayed AlphaFold model AF_A0A0H3GXI0 structure. Run experimental pocket backfill to show FPocket/P2Rank overlays on this structure.

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_A0A0H3GXI0	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_4109	ColabFold	—	—	full sequence	—	Loaded

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.

57 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
9CA	2DE7	Q8GI16	167.2 Da LogP 3.32 TPSA 15.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)c3ccccc3[nH]2`
9FL	4NBE	Q8GI16	166.2 Da LogP 3.26 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc-2c(c1)Cc3c2cccc3`
BPY	6LLH	Q8GI16	186.2 Da LogP 2.76 TPSA 40.5	✓ Ro5	Alert	`c1ccc(cc1)c2cccc(c2O)O`
FES	2I7F	A2TC31	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
H2S	1VCK	Q8GI16	34.1 Da LogP 0.11 TPSA 0.0	✓ Ro5	✓ Clean	`S`
OXY	3VMH	Q8GI16	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`O=O`
WBP	6LLF	Q8GI16	202.2 Da LogP 2.47 TPSA 60.7	✓ Ro5	Alert	`c1ccc(c(c1)c2cccc(c2O)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
ZINC6091722	0.824	218.2 Da LogP 2.18 TPSA 80.9	✓ Ro5	Alert	`Oc1cccc(-c2cccc(O)c2O)c1O`
ZINC1841232	0.800	246.3 Da LogP 4.73 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1c(-c2ccccc2)cccc1-c1ccccc1`
ZINC1671067	0.778	256.3 Da LogP 4.96 TPSA 31.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c1cc3c(cc12)[nH]c1ccccc13`
ZINC59200446	0.778	254.3 Da LogP 4.83 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1ccccc1-3`
ZINC16697844	0.737	256.3 Da LogP 4.96 TPSA 31.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c1cc3[nH]c4ccccc4c3cc12`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC34543519	0.684	256.3 Da LogP 4.96 TPSA 31.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c1ccc3[nH]c4ccccc4c3c12`
ZINC3877568	0.684	211.3 Da LogP 4.05 TPSA 15.8	✓ Ro5	✓ Clean	`S=c1c2ccccc2[nH]c2ccccc12`
ZINC4667598	0.684	208.3 Da LogP 3.02 TPSA 17.1	✓ Ro5	✓ Clean	`O=C1Cc2ccccc2-c2ccccc2C1`
ZINC6745008	0.684	256.3 Da LogP 4.96 TPSA 31.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c1c2ccc2c3ccccc3[nH]c21`
ZINC77291353	0.684	223.2 Da LogP 2.04 TPSA 49.9	✓ Ro5	✓ Clean	`O=c1c(=O)c2ccccc2[nH]c2ccccc12`
ZINC78200974	0.684	210.3 Da LogP 3.36 TPSA 0.0	✓ Ro5	Alert	`S=C1c2ccccc2Cc2ccccc21`
ZINC1712294	0.667	204.3 Da LogP 3.71 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)CC1=C2Cc2ccccc21`
ZINC78762652	0.667	206.2 Da LogP 3.80 TPSA 31.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c1c3ccccc3[nH]c21`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC113917747	0.650	208.3 Da LogP 3.02 TPSA 17.1	✓ Ro5	✓ Clean	`O=C1Cc2ccccc2Cc2ccccc21`
ZINC157625	0.650	211.3 Da LogP 4.05 TPSA 15.8	✓ Ro5	✓ Clean	`S=c1[nH]c2ccccc2c2ccccc12`
ZINC1641025	0.640	204.7 Da LogP 3.71 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1c(Cl)cccc1-c1ccccc1`
ZINC34086259	0.640	249.1 Da LogP 3.82 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1c(Br)cccc1-c1ccccc1`
ZINC1570220	0.636	216.3 Da LogP 4.41 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)Cc1cc3ccccc3cc1-2`
ZINC1689792	0.636	217.3 Da LogP 4.47 TPSA 15.8	✓ Ro5	✓ Clean	`c1ccc2cc3c(cc2c1)[nH]c1ccccc13`
ZINC1709155	0.632	236.3 Da LogP 2.85 TPSA 34.1	✓ Ro5	✓ Clean	`O=C1Cc2ccccc2C(=O)Cc2ccccc21`
ZINC14686440	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=O…`
ZINC14686442	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@](O)(CC(=O…`
ZINC14686444	0.625	436.4 Da LogP -2.64 TPSA 247.9	1 viol.	✓ Clean	`O=C(O)C[C@@](O)(CC(=O)NCCCCNC(=O)C[C@@](O)(CC(=…`
ZINC71256729	0.625	220.3 Da LogP 4.21 TPSA 20.2	✓ Ro5	✓ Clean	`Oc1cccc2c(-c3ccccc3)cccc12`
ZINC1038911	0.609	245.1 Da LogP 4.02 TPSA 0.0	✓ Ro5	✓ Clean	`Brc1ccc2c(c1)Cc1ccccc1-2`
ZINC1464806	0.609	292.1 Da LogP 3.86 TPSA 0.0	✓ Ro5	✓ Clean	`Ic1ccc2c(c1)Cc1ccccc1-2`
ZINC146559825	0.609	325.0 Da LogP 4.85 TPSA 15.8	✓ Ro5	✓ Clean	`Brc1cc2[nH]c3ccccc3c2cc1Br`
ZINC160335	0.609	246.1 Da LogP 4.08 TPSA 15.8	✓ Ro5	✓ Clean	`Brc1ccc2[nH]c3ccccc3c2c1`
ZINC1632626	0.609	200.7 Da LogP 3.91 TPSA 0.0	✓ Ro5	✓ Clean	`Clc1ccc2c(c1)Cc1ccccc1-2`
ZINC2023096	0.609	201.7 Da LogP 3.97 TPSA 15.8	✓ Ro5	✓ Clean	`Clc1ccc2[nH]c3ccccc3c2c1`
ZINC2070660	0.609	293.1 Da LogP 3.93 TPSA 15.8	✓ Ro5	✓ Clean	`Ic1ccc2c(c1)[nH]c1ccccc12`
ZINC3137092	0.609	293.1 Da LogP 3.93 TPSA 15.8	✓ Ro5	✓ Clean	`Ic1ccc2[nH]c3ccccc3c2c1`
ZINC35323422	0.609	246.1 Da LogP 4.08 TPSA 15.8	✓ Ro5	✓ Clean	`Brc1ccc2c(c1)[nH]c1ccccc12`
ZINC3847493	0.609	201.7 Da LogP 3.97 TPSA 15.8	✓ Ro5	✓ Clean	`Clc1ccc2c(c1)[nH]c1ccccc12`
ZINC55351995	0.609	245.1 Da LogP 4.02 TPSA 0.0	✓ Ro5	✓ Clean	`Brc1ccc2c(c1)-c1ccccc1C2`
ZINC18279994	0.600	264.3 Da LogP 3.73 TPSA 72.0	✓ Ro5	✓ Clean	`Oc1c(-c2[nH]c3ccccc3c2O)[nH]c2ccccc12`
ZINC394382	0.593	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1cccc(-c2ccccc2)c1O`
ZINC1712464	0.591	262.3 Da LogP 4.43 TPSA 40.5	✓ Ro5	✓ Clean	`Oc1cc(-c2ccccc2)c(O)cc1-c1ccccc1`
ZINC4805074	0.591	223.3 Da LogP 3.28 TPSA 32.6	✓ Ro5	✓ Clean	`ON=C1Cc2ccccc2-c2ccccc2C1`
ZINC116811035	0.583	242.3 Da LogP 4.92 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc(-c2ccc3c(c2)Cc2ccccc2-3)cc1`
ZINC13490703	0.583	256.3 Da LogP 4.96 TPSA 31.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c1c2ccc2[nH]c3ccccc3c21`
ZINC34071153	0.583	243.3 Da LogP 4.99 TPSA 15.8	✓ Ro5	✓ Clean	`c1ccc(-c2ccc3[nH]c4ccccc4c3c2)cc1`
ZINC53312883	0.583	243.3 Da LogP 4.99 TPSA 15.8	✓ Ro5	✓ Clean	`c1ccc(-c2ccc3c(c2)[nH]c2ccccc23)cc1`
ZINC71785795	0.579	208.3 Da LogP 4.23 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc2c(c1)CCCCc1ccccc1-2`
ZINC71785798	0.579	206.3 Da LogP 4.01 TPSA 0.0	✓ Ro5	✓ Clean	`C1=CCc2ccccc2-c2ccccc2C1`
ZINC13398039	0.577	234.2 Da LogP -0.38 TPSA 121.1	✓ Ro5	✓ Clean	`CC(C)OC(=O)C[C@](O)(CC(=O)O)C(=O)O`

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.