Protein profile

KP13_02716

Rieske [2Fe-2S] iron-sulfur domain-containing protein

Genome: KpKP13

Gene: AHE42716.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GT40

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Amino acids 340

Annotations 4

Features 14

PDB binders 13

Druggability 0.561

Overview

Basic information about this protein and its source genome.

Accession: KP13_02716
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE42716.1
Status: annotated
Amino acids: 340
Structure source: AlphaFold + ColabFold

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced. 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:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate. GO:0046872 Binding to a metal ion.

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: 91.19

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 0.561

Structure A0A0H3GT40

Pocket Pocket 1

P2Rank 0.786

Structure A0A0H3GT40

Pocket Pocket 1

ColabFold model

FPocket 0.747 · Pocket 2

P2Rank 0.778 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 38 / 4744 genomes with a hit

Normalized 0.008

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
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:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

14 records

Show feature table

Start	End	DB	Term	Name
17	127	CDD	cd03469	Rieske_RO_Alpha_N
17	97	Pfam	PF00355	Rieske [2Fe-2S] domain
17	97	InterPro	IPR017941	Rieske [2Fe-2S] iron-sulphur domain
8	123	SUPERFAMILY	SSF50022	ISP domain
8	123	InterPro	IPR036922	Rieske [2Fe-2S] iron-sulphur domain superfamily
16	331	PANTHER	PTHR21266	IRON-SULFUR DOMAIN CONTAINING PROTEIN
154	327	Pfam	PF19112	Vanillate O-demethylase oxygenase C-terminal domain
154	327	InterPro	IPR044043	Vanillate O-demethylase oxygenase-like, C-terminal catalytic domain
10	138	Gene3D	G3DSA:2.102.10.10	-
10	138	InterPro	IPR036922	Rieske [2Fe-2S] iron-sulphur domain superfamily
144	336	Gene3D	G3DSA:3.90.380.10	-
17	120	ProSiteProfiles	PS51296	Rieske [2Fe-2S] iron-sulfur domain profile.
17	120	InterPro	IPR017941	Rieske [2Fe-2S] iron-sulphur domain
130	328	SUPERFAMILY	SSF55961	Bet v1-like

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_A0A0H3GT40	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02716	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
10				0.008
2				0.0
3				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	19.96	0.786
2	8.64	0.394
3	3.17	0.086
4	2.73	0.066
5	2.42	0.053

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				0.388
3				0.002
14				0.0
21				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	19.57	0.778
2	6.93	0.299
3	4.53	0.16
4	2.83	0.071
5	1.99	0.036

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
30Q	4QDF	F1CMX0	457.7 Da LogP 5.33 TPSA 63.2	1 viol.	✓ Clean	`CCC(=O)NCCSC(=O)[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(…`
9CA	2DE7	Q84II6	167.2 Da LogP 3.32 TPSA 15.8	✓ Ro5	✓ Clean	`c1ccc2c(c1)c3ccccc3[nH]2`
9FL	4NBE	Q84II6	166.2 Da LogP 3.26 TPSA 0.0	✓ Ro5	✓ Clean	`c1ccc-2c(c1)Cc3c2cccc3`
9G0	6LL4	Q84II6	201.2 Da LogP 2.35 TPSA 66.5	✓ Ro5	Alert	`c1ccc(c(c1)c2cccc(c2O)O)N`
BPY	6LLH	Q84II6	186.2 Da LogP 2.76 TPSA 40.5	✓ Ro5	Alert	`c1ccc(cc1)c2cccc(c2O)O`
D3M	3GB4	Q5S3I3	221.0 Da LogP 2.70 TPSA 46.5	✓ Ro5	✓ Clean	`COc1c(ccc(c1C(=O)O)Cl)Cl`
EHX	6LL4	Q84II6	201.2 Da LogP 2.64 TPSA 41.5	✓ Ro5	✓ Clean	`c1ccc2c(c1)C3=CC=CC[C@@]3(N2)OO`
FES	1WW9	Q84II6	175.8 Da LogP 1.29 TPSA 0.0	✓ Ro5	✓ Clean	`S1[Fe]S[Fe]1`
HXX	3GOB	Q5S3I3	207.0 Da LogP 2.40 TPSA 57.5	✓ Ro5	✓ Clean	`c1cc(c(c(c1Cl)C(=O)O)O)Cl`
MXE	7BUG	Q84II6	76.1 Da LogP -0.37 TPSA 29.5	✓ Ro5	✓ Clean	`COCCO`
OXY	3VMH	Q84II6	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`O=O`
PG0	7BUG	Q84II6	120.1 Da LogP -0.36 TPSA 38.7	✓ Ro5	✓ Clean	`COCCOCCO`
WBP	6LLF	Q84II6	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
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC126322	1.000	221.0 Da LogP 2.70 TPSA 46.5	✓ Ro5	✓ Clean	`COc1c(Cl)ccc(Cl)c1C(=O)O`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC2026917	1.000	207.0 Da LogP 2.40 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1c(Cl)ccc(Cl)c1O`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
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`
ZINC93099	0.786	216.6 Da LogP 2.06 TPSA 55.8	✓ Ro5	✓ Clean	`COc1ccc(Cl)c(OC)c1C(=O)O`
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`
ZINC49582089	0.759	202.6 Da LogP 1.75 TPSA 66.8	✓ Ro5	✓ Clean	`COc1c(Cl)ccc(O)c1C(=O)O`
ZINC16697844	0.737	256.3 Da LogP 4.96 TPSA 31.6	✓ Ro5	✓ Clean	`c1ccc2c(c1)[nH]c1cc3[nH]c4ccccc4c3cc12`
ZINC169795993	0.733	265.5 Da LogP 2.81 TPSA 46.5	✓ Ro5	✓ Clean	`COc1c(Br)ccc(Cl)c1C(=O)O`
ZINC212331071	0.733	204.6 Da LogP 2.19 TPSA 46.5	✓ Ro5	✓ Clean	`COc1c(Cl)ccc(F)c1C(=O)O`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC5784437	0.714	235.0 Da LogP 2.39 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)c1c(Cl)ccc(Cl)c1C(=O)O`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC258837921	0.692	251.5 Da LogP 2.51 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1c(Cl)ccc(Br)c1O`
ZINC258839917	0.692	251.5 Da LogP 2.51 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1c(Br)ccc(Cl)c1O`
ZINC2516178	0.690	235.1 Da LogP 2.79 TPSA 35.5	✓ Ro5	✓ Clean	`COC(=O)c1c(Cl)ccc(Cl)c1OC`
ZINC115086873	0.688	209.2 Da LogP -1.08 TPSA 83.2	✓ Ro5	✓ Clean	`NOCCOCCOCCOCCO`
ZINC137432264	0.688	457.6 Da LogP -0.91 TPSA 129.3	1 viol.	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC146143823	0.688	237.3 Da LogP -1.00 TPSA 83.2	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCO`
ZINC1542984442	0.688	413.5 Da LogP -0.93 TPSA 120.1	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1565503710	0.688	254.3 Da LogP -0.03 TPSA 57.2	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCS`
ZINC1692489	0.688	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC1857792028	0.688	430.6 Da LogP 0.04 TPSA 94.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC1857792057	0.688	474.6 Da LogP 0.06 TPSA 103.3	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC230494776	0.688	325.4 Da LogP -0.96 TPSA 101.6	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCO`
ZINC38917157	0.688	210.3 Da LogP -0.04 TPSA 47.9	✓ Ro5	✓ Clean	`OCCOCCOCCOCCS`
ZINC4530388	0.688	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5650743	0.688	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5701172	0.688	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5997861	0.688	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC6403917	0.688	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC77271182	0.688	281.3 Da LogP -0.98 TPSA 92.4	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCO`
ZINC83253921	0.688	369.5 Da LogP -0.95 TPSA 110.9	✓ Ro5	✓ Clean	`NCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC90741446	0.688	386.5 Da LogP 0.02 TPSA 84.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCS`
ZINC90741447	0.688	298.4 Da LogP -0.01 TPSA 66.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCS`

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.