KpKP13 Protein target profile

Putative thiosulfate sulfurtransferase

Accession: KP13_05408

Gene: AHE45052.1 3D evidence: AlphaFold DB model + ColabFold model UniProt A0A0H3GRI8

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Length 435

Pocket druggability (P2Rank · AlphaFold DB model) 0.745

Direct ligand evidence 0 65 total records

Functional annotation 0 EC 2 GO

Target summary

Target candidate with partial support; inspect missing evidence before prioritizing.

Automated synthesis of the evidence currently loaded. Review the underlying records before prioritizing this protein.

Main supporting evidence

Core gene across strains Marked as conserved by both pan-genome tools: Roary and CoreCruncher. Second pocket predictor agrees P2Rank predicted binding-site probability 0.74. Structure available AlphaFold DB model + ColabFold model Ligand evidence via structure/bioactivity 7 structural and 8 bioactivity records.

Risks to review

Evidence gaps

No metabolic context No SBML/network-derived reaction evidence is loaded for this protein.

Terms and data sources used on this page

PDB: experimentally determined structures from the Protein Data Bank. These are the strongest structural evidence, but may cover only part of the protein.

AlphaFold DB model: a precomputed predicted structure downloaded from AlphaFold Database/UniProt, not an experiment performed here.

ColabFold model: a predicted structure generated for this workspace; interpret it with coverage and confidence.

pLDDT: confidence score for predicted structures. High values support local geometry; low values mean the region should not drive pocket interpretation.

FPocket / P2Rank: software tools that predict possible ligand-binding pockets on a 3D structure. They are useful screening signals, not experimental validation.

Druggability: a pocket-based estimate of whether a small molecule could bind productively. It does not mean a drug already exists.

PDB ligand: a compound observed in an experimental structure. Direct same-protein records are stronger than homolog-transferred records.

ChEMBL: a public database of measured compound bioactivity. Direct entries are stronger than entries transferred from similar proteins.

ZINC: a purchasable-compound database. Here it marks proposed candidates from chemical similarity, not measured binders.

LigQ / LigQ_2: an internal Target pipeline step that gathers PDB, ChEMBL, and ZINC ligand evidence for each protein.

Off-target: sequence similarity to proteins we prefer not to hit, such as human proteins or beneficial gut microbiome proteins.

DEG: Database of Essential Genes. A match suggests the protein resembles genes known to be essential in other organisms.

Roary / CoreCruncher: pan-genome tools used to decide whether a gene is core across analyzed strains or accessory/strain-specific.

EC / GO: functional annotations: EC describes enzyme reactions; GO describes biological process, molecular function, or cellular component.

KEGG pathway: a curated metabolic route label used here to group reactions imported from the metabolic model.

Chokepoint: a metabolic reaction that is the only producer or consumer of a metabolite in the imported model.

Prioritization evidence

Selectivity, essentiality, structural confidence, conservation, and predicted binding-site evidence.

Off-target risk

Human off-target: Hit
Human identity (%): 28.383 Lower values reduce human off-target concern.
Human E-value: 4.61e-19
Gut microbiome similarity: 1.3% of screened genomes Lower prevalence suggests narrower overlap with the screened gut microbiome.

Essentiality

Essential (DEG): N
DEG identity (%): 0.0 Higher values support similarity to known essential genes.

Structure confidence

ColabFold pLDDT: 94.27 0-100 confidence; >70 supports local structural interpretation.

Binding-site evidence

AlphaFold DB / UniProt model

P2Rank's binding-site probability is the primary druggability signal shown across the app; FPocket's druggability score is shown alongside it for comparison. Both estimate small-molecule pocket quality after applying the curated structure priority — neither is experimental binding evidence. The 3D viewer may show a different loaded structure, so visible pockets can differ.

Druggability (P2Rank) 0.745

Structure A0A0H3GRI8

Pocket Pocket 1

Druggability (FPocket) 0.142

Structure A0A0H3GRI8

Pocket Pocket 5

ColabFold model

P2Rank 0.718 · Pocket 1

FPocket 0.276 · Pocket 21

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 60 / 4744 genomes with a hit

Prevalence 1.3%

Sequence

Primary amino-acid sequence viewer.

MKRVSQLTALALLMGLAASTTCAAETMPALTLSHLQQQHGVAIDTRLSAYYNGWPQRASGPEGHEPQALNLSARWLGAMSDDQLRAWAKQHQLQSDTPIALYGSPEDNVSVAARLKQTGFTRLSTLSDALSQTDRLQKLPHFEQLVYPQWLHDLQQGKAVAAAPAGDWKVFEAAWGAPKLYLLSHIPGAGYIDTNEVESEPLWNKVSDAQLKAMLAKHGIRHDTTVILYGRDVYAAARVAQIMLYAGVKDVRLLDGGWQTWSDAGLPVERGMPPAQQPAPDFGAPIPGQPQLMLDTEQARGLLHRQDASLVSVRSWPEFIGTTSGYSYIKPKGDIAGARWGHAGSDSTHMEDFHNPDGTMRSADDIATLWRQWNILPSQQVAFYCGTGWRASETFMYARAMGWPHVAVYDGGWYEWSSNPHNPVARGERGPESSQ

Functional annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Subcellular localization

Localization: Periplasmic

Gene Ontology (GO)

GO:0016783 Catalysis of the transfer of sulfur atoms from one compound (donor) to another (acceptor).
GO:0004792 Catalysis of the reaction: thiosulfate + hydrogen cyanide = thiocyanate + sulfite + 2 H+.

Sequence domains and features

Domain and signature matches imported from InterPro and related databases.

45 records

Show feature table

Start	End	DB	Term	Name
285	435	Gene3D	G3DSA:3.40.250.10	-
285	435	InterPro	IPR036873	Rhodanese-like domain superfamily
1	24	SignalP_EUK	SignalP-noTM	SignalP-noTM
32	126	SUPERFAMILY	SSF52821	Rhodanese/Cell cycle control phosphatase
32	126	InterPro	IPR036873	Rhodanese-like domain superfamily
36	138	ProSiteProfiles	PS50206	Rhodanese domain profile.
36	138	InterPro	IPR001763	Rhodanese-like domain
304	425	ProSiteProfiles	PS50206	Rhodanese domain profile.
304	425	InterPro	IPR001763	Rhodanese-like domain
140	426	PANTHER	PTHR11364	THIOSULFATE SULFERTANSFERASE
140	426	InterPro	IPR045078	Sulfurtransferase TST/MPST-like
294	422	SMART	SM00450	rhod_4
294	422	InterPro	IPR001763	Rhodanese-like domain
146	267	SMART	SM00450	rhod_4
146	267	InterPro	IPR001763	Rhodanese-like domain
26	139	SMART	SM00450	rhod_4
26	139	InterPro	IPR001763	Rhodanese-like domain
1	23	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
139	283	Gene3D	G3DSA:3.40.250.10	-
139	283	InterPro	IPR036873	Rhodanese-like domain superfamily
173	270	ProSiteProfiles	PS50206	Rhodanese domain profile.
173	270	InterPro	IPR001763	Rhodanese-like domain
284	435	FunFam	G3DSA:3.40.250.10:FF:000043	Sulfurtransferase
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
1	23	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
406	416	ProSitePatterns	PS00683	Rhodanese C-terminal signature.
406	416	InterPro	IPR001307	Thiosulphate sulfurtransferase, conserved site
141	274	SUPERFAMILY	SSF52821	Rhodanese/Cell cycle control phosphatase
141	274	InterPro	IPR036873	Rhodanese-like domain superfamily
19	23	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
24	435	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
295	418	CDD	cd01449	TST_Repeat_2
180	263	Pfam	PF00581	Rhodanese-like domain
180	263	InterPro	IPR001763	Rhodanese-like domain
297	418	Pfam	PF00581	Rhodanese-like domain
297	418	InterPro	IPR001763	Rhodanese-like domain
21	138	Gene3D	G3DSA:3.40.250.10	-
21	138	InterPro	IPR036873	Rhodanese-like domain superfamily
145	265	CDD	cd01448	TST_Repeat_1
289	429	SUPERFAMILY	SSF52821	Rhodanese/Cell cycle control phosphatase
289	429	InterPro	IPR036873	Rhodanese-like domain superfamily
1	23	Phobius	SIGNAL_PEPTIDE	Signal peptide region
181	192	ProSitePatterns	PS00380	Rhodanese signature 1.
181	192	InterPro	IPR001307	Thiosulphate sulfurtransferase, conserved site
7	18	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.

3D structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; AlphaFold DB and ColabFold models typically cover the full protein but remain computational predictions.

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Pocket score High Medium Low

How colors and pocket overlays are used

Uniform protein color marks the displayed model as a single molecular object.

Experimental PDB structures may be colored by chain to distinguish subunits or copies present in the file.

Pocket colors and alpha spheres are evidence overlays for predicted binding cavities; they are not alternative protein chains.

'Alpha spheres' is FPocket's own cavity-shape geometry, imported when available and aligned with the loaded structure.

'Pocket atoms'/'Predicted site atoms' show the pocket's residue atoms instead: P2Rank reports residues rather than alpha spheres, and FPocket falls back to this when alpha-sphere geometry is unavailable or doesn't align.

'No pocket geometry' means neither alpha spheres nor residue-position data could be found for that pocket; the layer just highlights the same residues as 'Nearby residues'.

Pocket details Inspect a specific pocket, or open the full viewer

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.745

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Surrounding area

Pocket 2 P2Rank #2

0.303

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Surrounding area

Pocket 3 P2Rank #3

0.14

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Surrounding area

Pocket 4 P2Rank #4

0.132

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Surrounding area

Pocket 5 P2Rank #5

0.114

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Surrounding area

Binding pockets · P2Rank

Druggability (P2Rank): high ≥ 0.5 · medium 0.2–0.49 · low < 0.2

Pocket 1 P2Rank #1

0.718

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Surrounding area

Pocket 2 P2Rank #2

0.285

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Surrounding area

Pocket 3 P2Rank #3

0.204

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Surrounding area

Pocket 4 P2Rank #4

0.164

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Surrounding area

Pocket 5 P2Rank #5

0.107

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Surrounding area

All structural evidence 0 experimental · 2 predicted

Structural evidence

0 + 2

Experimental PDB entries plus predicted AlphaFold DB or ColabFold models. Click Switch to display a different loaded structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold DB AF_A0A0H3GRI8	AlphaFold DB	—	—	full sequence	—	Viewing
ColabFold KP13_05408	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.

65 records

Chemistry signal

Structural and bioactivity evidence are both available for this target.

Direct evidence 0 same-protein records

Transferred evidence 15 records from similar proteins

Structural ligands 7 0 loaded crystals

Measured bioactivity 8 direct and transferred ChEMBL records

Proposed compounds 50 similarity-based ZINC candidates

Best available ligand signal

AVJ PDB via homolog 198.2 Da · LogP 0.11 · TPSA 66.0 Open detail RCSB PDB

DV6 PDB via homolog Detail RCSB PDB

LPB PDB via homolog Detail RCSB PDB

LW8 PDB via homolog Detail RCSB PDB

PE4 PDB via homolog Detail RCSB PDB

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in Target, 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
AVJ RCSB PDB	6H9A	B3ECE3	198.2 Da LogP 0.11 TPSA 66.0	✓ Ro5	✓ Clean	`C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)O`
DV6 RCSB PDB	6KU2	B3ECE3	264.4 Da LogP 0.43 TPSA 61.4	✓ Ro5	✓ Clean	`C[N+](C)(C)[C@@H](CC1=CN[C@@H](N1)SS)C(=O)O`
LPB RCSB PDB	1DP2	P00586	206.3 Da LogP 2.79 TPSA 37.3	✓ Ro5	✓ Clean	`C1CSS[C@H]1CCCCC(=O)O`
LW8 RCSB PDB	6KU1	B3ECE3	230.3 Da LogP 0.77 TPSA 68.9	✓ Ro5	✓ Clean	`C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C(=O)O`
PE4 RCSB PDB	3IPO	P78067	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
PG0 RCSB PDB	3IPO	P78067	120.1 Da LogP -0.36 TPSA 38.7	✓ Ro5	✓ Clean	`COCCOCCO`
PYR RCSB PDB	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 ChEMBL	Q16762	7.40 ~39.8 nM	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
90R ChEMBL	Q16762	7.22 ~60.3 nM	188.2 Da LogP 1.72 TPSA 54.4	✓ Ro5	Alert	`CC1=CC(=O)c2c(cccc2O)C1=O`
CHEMBL15192 ChEMBL	Q16762	6.92 ~120.2 nM	242.3 Da LogP 2.75 TPSA 43.4	✓ Ro5	Alert	`CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O`
CHEMBL704 ChEMBL	Q16762	6.55 ~281.8 nM	153.1 Da LogP 0.67 TPSA 83.5	✓ Ro5	✓ Clean	`Nc1ccc(O)c(C(=O)O)c1`
CHEMBL253570 ChEMBL	Q16762	6.48 ~331.1 nM	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 ChEMBL	Q16762	6.42 ~380.2 nM	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 ChEMBL	Q16762	6.08 ~831.8 nM	394.3 Da LogP 1.14 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[Br-]`
VK3 ChEMBL	Q16762	6.00 ~1.0 µM	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 ZINC	1.000	242.3 Da LogP 2.75 TPSA 43.4	✓ Ro5	Alert	`CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O`
ZINC1580161 ZINC	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118 ZINC	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257 ZINC	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC34317654 ZINC	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059 ZINC	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101 ZINC	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743 ZINC	1.000	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860 ZINC	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917 ZINC	1.000	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC6525297 ZINC	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`
ZINC119632 ZINC	0.971	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21`
ZINC3831425 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	0.794	242.3 Da LogP 2.91 TPSA 43.4	✓ Ro5	Alert	`CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O`
ZINC6536276 ZINC	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`
ZINC575419714 ZINC	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
ZINC6403318 ZINC	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`
ZINC115163232 ZINC	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
ZINC11565587 ZINC	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 ZINC	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 ZINC	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 ZINC	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)[…`
ZINC258837490 ZINC	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
ZINC3650334 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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 ZINC	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(=…`
ZINC12501520 ZINC	0.688	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1692489 ZINC	0.688	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC3874716 ZINC	0.688	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769 ZINC	0.688	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548 ZINC	0.688	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4530388 ZINC	0.688	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5178829 ZINC	0.688	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830 ZINC	0.688	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5701172 ZINC	0.688	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5859031 ZINC	0.688	294.4 Da LogP 1.13 TPSA 55.4	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCC`
ZINC5997861 ZINC	0.688	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC1559822 ZINC	0.673	371.5 Da LogP 4.31 TPSA 68.0	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(NCCCN)ccc2c2ccc(N)cc21`
ZINC4353342 ZINC	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 ZINC	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 ZINC	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)…`

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.

Cross-references

External database identifiers for this protein, its structures, ligands, and metabolic reactions.

Sequence

UniProt A0A0H3GRI8

Chemistry

ChEMBL DWT ChEMBL 90R ChEMBL CHEMBL15192 ChEMBL CHEMBL704 ChEMBL CHEMBL253570 ChEMBL CHEMBL3989697 ChEMBL CHEMBL284328 ChEMBL VK3

Putative thiosulfate sulfurtransferase

Target candidate with partial support; inspect missing evidence before prioritizing.

Main supporting evidence

Risks to review

Evidence gaps

Prioritization evidence

Off-target risk

Essentiality

Structure confidence

Binding-site evidence

Sequence

Functional annotations

Subcellular localization

Gene Ontology (GO)

Sequence domains and features

3D structure

Binding pockets · P2Rank

Binding pockets · P2Rank

Binding pockets · FPocket

Structural evidence

Ligand evidence

Cross-references

Sequence

Chemistry