Protein profile

KP13_00855

3-mercaptopyruvate sulfurtransferase

Genome: KpKP13

Gene: AHE43218.1 sseA Structure source: AlphaFold + ColabFold UniProt A0A0H3GWP1

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Amino acids 293

Annotations 4

Features 28

PDB binders 5

Druggability 0.404

Overview

Basic information about this protein and its source genome.

Accession: KP13_00855
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43218.1 sseA
Status: annotated
Amino acids: 293
Structure source: AlphaFold + ColabFold

GO:0004792 Catalysis of the reaction: thiosulfate + hydrogen cyanide = thiocyanate + sulfite + 2 H+. GO:0016783 Catalysis of the transfer of sulfur atoms from one compound (donor) to another (acceptor). GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0016784 Catalysis of the reaction: 2-oxo-3-sulfanylpropanoate + [thioredoxin]-dithiol = [thioredoxin]-disulfide + hydrogen sulfide + pyruvate + H+. Note that 2-oxo-3-sulfanylpropanoate is also known as 3-mercaptopyruvate.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 41.404
Human E-value: 1.6199999999999998e-67
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Unknown
ColabFold pLDDT: 93.42

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 A0A0H3GWP1

Pocket Pocket 11

P2Rank 0.676

Structure A0A0H3GWP1

Pocket Pocket 1

ColabFold model

FPocket 0.312 · Pocket 8

P2Rank 0.796 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 79 / 4744 genomes with a hit

Normalized 0.017

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

4 GO

Gene Ontology (GO)

GO:0004792 Catalysis of the reaction: thiosulfate + hydrogen cyanide = thiocyanate + sulfite + 2 H+.
GO:0016783 Catalysis of the transfer of sulfur atoms from one compound (donor) to another (acceptor).
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0016784 Catalysis of the reaction: 2-oxo-3-sulfanylpropanoate + [thioredoxin]-dithiol = [thioredoxin]-disulfide + hydrogen sulfide + pyruvate + H+. Note that 2-oxo-3-sulfanylpropanoate is also known as 3-mercaptopyruvate.

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
174	288	SUPERFAMILY	SSF52821	Rhodanese/Cell cycle control phosphatase
174	288	InterPro	IPR036873	Rhodanese-like domain superfamily
25	144	ProSiteProfiles	PS50206	Rhodanese domain profile.
25	144	InterPro	IPR001763	Rhodanese-like domain
168	280	CDD	cd01449	TST_Repeat_2
159	289	Gene3D	G3DSA:3.40.250.10	-
159	289	InterPro	IPR036873	Rhodanese-like domain superfamily
8	160	SUPERFAMILY	SSF52821	Rhodanese/Cell cycle control phosphatase
8	160	InterPro	IPR036873	Rhodanese-like domain superfamily
268	278	ProSitePatterns	PS00683	Rhodanese C-terminal signature.
268	278	InterPro	IPR001307	Thiosulphate sulfurtransferase, conserved site
15	141	SMART	SM00450	rhod_4
15	141	InterPro	IPR001763	Rhodanese-like domain
164	284	SMART	SM00450	rhod_4
164	284	InterPro	IPR001763	Rhodanese-like domain
10	158	FunFam	G3DSA:3.40.250.10:FF:000015	Sulfurtransferase
159	289	FunFam	G3DSA:3.40.250.10:FF:000001	Sulfurtransferase
7	158	Gene3D	G3DSA:3.40.250.10	-
7	158	InterPro	IPR036873	Rhodanese-like domain superfamily
14	137	CDD	cd01448	TST_Repeat_1
174	287	ProSiteProfiles	PS50206	Rhodanese domain profile.
174	287	InterPro	IPR001763	Rhodanese-like domain
11	287	PANTHER	PTHR11364	THIOSULFATE SULFERTANSFERASE
11	287	InterPro	IPR045078	Sulfurtransferase TST/MPST-like
175	279	Pfam	PF00581	Rhodanese-like domain
175	279	InterPro	IPR001763	Rhodanese-like domain
17	137	Pfam	PF00581	Rhodanese-like domain
17	137	InterPro	IPR001763	Rhodanese-like 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_A0A0H3GWP1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_00855	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
11				0.404
1				0.345
14				0.289
8				0.279

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				11.28	0.604
2				1.64	0.027

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				0.312
1				0.27
9				0.217

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				13.84	0.701
2				3.05	0.101

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
7N3	5WQJ	Q99J99	360.4 Da LogP 1.81 TPSA 117.9	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)NC(=N2)SCC(=O)Nc3c(ccs3)C(=O)N`
7NC	5WQK	Q99J99	310.4 Da LogP 3.21 TPSA 62.8	✓ Ro5	✓ Clean	`CC1=CC(=O)NC(=N1)SCC(=O)c2cccc3c2cccc3`
LPB	1DP2	P00586	206.3 Da LogP 2.79 TPSA 37.3	✓ Ro5	✓ Clean	`C1CSS[C@H]1CCCCC(=O)O`
PO2	1H4K	P52197	63.0 Da LogP -0.45 TPSA 40.1	✓ Ro5	✓ Clean	`[O-]P=O`
PYR	4JGT	P25325	88.1 Da LogP -0.34 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
DWT	Q16762	7.40	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
90R	Q16762	7.22	188.2 Da LogP 1.72 TPSA 54.4	✓ Ro5	Alert	`CC1=CC(=O)c2c(cccc2O)C1=O`
CHEMBL15192	Q16762	6.92	242.3 Da LogP 2.75 TPSA 43.4	✓ Ro5	Alert	`CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O`
CHEMBL704	Q16762	6.55	153.1 Da LogP 0.67 TPSA 83.5	✓ Ro5	✓ Clean	`Nc1ccc(O)c(C(=O)O)c1`
CHEMBL253570	Q16762	6.48	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12`
CHEMBL3989697	Q16762	6.42	514.4 Da LogP -6.88 TPSA 273.9	2 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
CHEMBL284328	Q16762	6.08	394.3 Da LogP 1.14 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]`
VK3	Q16762	6.00	172.2 Da LogP 2.01 TPSA 34.1	✓ Ro5	Alert	`CC1=CC(=O)c2ccccc2C1=O`

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
ZINC1531790	1.000	242.3 Da LogP 2.75 TPSA 43.4	✓ Ro5	Alert	`CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O`
ZINC6525297	1.000	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12`
ZINC9833200	1.000	310.4 Da LogP 3.21 TPSA 62.8	✓ Ro5	✓ Clean	`Cc1cc(=O)[nH]c(SCC(=O)c2cccc3ccccc23)n1`
ZINC119632	0.971	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21`
ZINC3831425	0.833	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC3831426	0.833	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)…`
ZINC3831427	0.833	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)…`
ZINC3831428	0.833	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O…`
ZINC8551105	0.833	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O…`
ZINC8551106	0.833	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)…`
ZINC8551108	0.833	456.3 Da LogP -1.61 TPSA 208.1	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC1628348	0.794	242.3 Da LogP 2.91 TPSA 43.4	✓ Ro5	Alert	`CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O`
ZINC5628326	0.759	332.4 Da LogP 2.45 TPSA 100.9	✓ Ro5	✓ Clean	`NC(=O)c1ccsc1NC(=O)CSc1nc2ccccc2[nH]1`
ZINC6536276	0.757	302.2 Da LogP 1.99 TPSA 131.4	✓ Ro5	Alert	`O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12`
ZINC15919268	0.741	354.4 Da LogP 1.75 TPSA 117.9	✓ Ro5	✓ Clean	`NC(=O)c1ccccc1NC(=O)CSc1nc2ccccc2c(=O)[nH]1`
ZINC6403318	0.714	332.3 Da LogP 2.00 TPSA 140.6	✓ Ro5	Alert	`COc1c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c2c1=O`
ZINC9377669	0.710	426.5 Da LogP 2.00 TPSA 135.8	✓ Ro5	✓ Clean	`NC(=O)c1ccsc1NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)…`
ZINC9446020	0.705	260.3 Da LogP 2.05 TPSA 62.8	✓ Ro5	✓ Clean	`Cc1cc(=O)[nH]c(SCC(=O)c2ccccc2)n1`
ZINC11565587	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)…`
ZINC1532585	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O…`
ZINC1769096	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC2036848	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC3650334	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)…`
ZINC3831422	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)…`
ZINC3831423	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)…`
ZINC3831424	0.700	376.4 Da LogP -1.72 TPSA 161.6	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O…`
ZINC13513101	0.692	456.4 Da LogP -1.90 TPSA 204.9	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC149168378	0.689	374.4 Da LogP -0.31 TPSA 141.3	✓ Ro5	✓ Clean	`CC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[nH]c(=…`
ZINC119229	0.682	308.4 Da LogP 4.22 TPSA 42.9	✓ Ro5	✓ Clean	`Cc1cc(C)nc(SCC(=O)c2cccc3ccccc23)n1`
ZINC1559822	0.673	371.5 Da LogP 4.31 TPSA 68.0	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(NCCCN)ccc2c2ccc(N)cc21`
ZINC18212813	0.673	313.4 Da LogP 2.84 TPSA 78.6	✓ Ro5	✓ Clean	`Cc1cc(=O)[nH]c(SCC(=O)c2c(C)[nH]c3ccccc23)n1`
ZINC8572785	0.673	325.4 Da LogP 2.96 TPSA 74.8	✓ Ro5	✓ Clean	`Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc3ccccc23)n1`
ZINC4353342	0.672	406.4 Da LogP -2.36 TPSA 181.8	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[…`
ZINC4353343	0.672	406.4 Da LogP -2.36 TPSA 181.8	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@H](O)…`
ZINC4353344	0.672	406.4 Da LogP -2.36 TPSA 181.8	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@@H](O)…`
ZINC4353345	0.672	406.4 Da LogP -2.36 TPSA 181.8	1 viol.	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O…`
ZINC504677273	0.667	288.3 Da LogP 2.11 TPSA 132.9	✓ Ro5	✓ Clean	`Nc1ccc(Nc2ccc(O)c(C(=O)O)c2)c(C(=O)O)c1`
ZINC18093967	0.660	311.4 Da LogP 2.65 TPSA 74.8	✓ Ro5	✓ Clean	`O=C(CSc1nc2ccccc2c(=O)[nH]1)Nc1ccccc1`
ZINC6187976	0.660	332.4 Da LogP 5.00 TPSA 45.8	✓ Ro5	✓ Clean	`Cc1ccc2nc(SCC(=O)c3cccc4ccccc34)[nH]c2c1`
ZINC13335077	0.656	204.2 Da LogP 1.42 TPSA 74.6	✓ Ro5	Alert	`CC1=CC(=O)c2c(ccc(O)c2O)C1=O`
ZINC6909565	0.655	360.4 Da LogP 2.23 TPSA 118.2	✓ Ro5	✓ Clean	`NC(=O)c1ccsc1NC(=O)CSc1nc(O)c2ccccc2n1`
ZINC4202493	0.654	272.3 Da LogP 1.91 TPSA 126.6	✓ Ro5	✓ Clean	`Nc1ccc(-c2ccc(N)cc2C(=O)O)c(C(=O)O)c1`
ZINC3861660	0.650	300.4 Da LogP 3.65 TPSA 55.9	✓ Ro5	Alert	`C[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21`
ZINC5784821	0.650	318.2 Da LogP 1.69 TPSA 151.6	1 viol.	Alert	`O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12`
ZINC6949017	0.650	374.4 Da LogP 1.82 TPSA 107.1	✓ Ro5	✓ Clean	`Cn1c(SCC(=O)Nc2sccc2C(N)=O)nc2ccccc2c1=O`
ZINC622264	0.646	414.6 Da LogP 4.99 TPSA 55.9	✓ Ro5	✓ Clean	`CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2c…`
ZINC100314815	0.645	257.2 Da LogP 3.09 TPSA 108.3	✓ Ro5	Alert	`Nc1ccc(/N=N\c2ccc(O)c(C(=O)O)c2)cc1`
ZINC12405042	0.645	257.2 Da LogP 3.09 TPSA 108.3	✓ Ro5	Alert	`Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1`
ZINC6661353	0.645	257.2 Da LogP 3.09 TPSA 108.3	✓ Ro5	Alert	`Nc1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1`
ZINC4221389	0.644	358.4 Da LogP 2.83 TPSA 98.0	✓ Ro5	✓ Clean	`Cc1nc(SCC(=O)Nc2sccc2C(N)=O)c2ccccc2n1`

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.