Protein profile

KP13_05408

Putative thiosulfate sulfurtransferase

Genome: KpKP13

Gene: AHE45052.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GRI8

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Amino acids 435

Annotations 2

Features 45

PDB binders 7

Druggability 0.142

Overview

Basic information about this protein and its source genome.

Accession: KP13_05408
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45052.1
Status: annotated
Amino acids: 435
Structure source: AlphaFold + ColabFold

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+.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 28.383
Human E-value: 4.61e-19
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Periplasmic
ColabFold pLDDT: 94.27

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 0.142

Structure A0A0H3GRI8

Pocket Pocket 5

P2Rank 0.745

Structure A0A0H3GRI8

Pocket Pocket 1

ColabFold model

FPocket 0.276 · Pocket 21

P2Rank 0.718 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 60 / 4744 genomes with a hit

Normalized 0.013

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

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 Features

Domain/signature hits 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; 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_A0A0H3GRI8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05408	ColabFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

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	12.73	0.66
2	3.32	0.117
3	2.81	0.087
4	2.21	0.053
5	2.02	0.044

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
21				0.276

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	11.41	0.61
2	3.36	0.119
3	2.02	0.044
4	1.97	0.042
5	1.8	0.034

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

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
AVJ	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	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	1DP2	P00586	206.3 Da LogP 2.79 TPSA 37.3	✓ Ro5	✓ Clean	`C1CSS[C@H]1CCCCC(=O)O`
LW8	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	3IPO	P78067	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
PG0	3IPO	P78067	120.1 Da LogP -0.36 TPSA 38.7	✓ Ro5	✓ Clean	`COCCOCCO`
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`
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`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743	1.000	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917	1.000	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
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`
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`
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`
ZINC575419714	0.727	312.4 Da LogP 0.42 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCSCCOCCOCCO`
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`
ZINC115163232	0.700	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCCO`
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)[…`
ZINC258837490	0.700	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCCO`
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(=…`
ZINC12501520	0.688	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1692489	0.688	222.3 Da LogP 0.33 TPSA 46.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOC`
ZINC3874716	0.688	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4283769	0.688	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	0.688	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC4530388	0.688	266.3 Da LogP 0.35 TPSA 55.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOC`
ZINC5178829	0.688	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	0.688	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC5701172	0.688	310.4 Da LogP 0.36 TPSA 64.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOC`
ZINC5859031	0.688	294.4 Da LogP 1.13 TPSA 55.4	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCC`
ZINC5997861	0.688	398.5 Da LogP 0.40 TPSA 83.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOC`
ZINC1559822	0.673	371.5 Da LogP 4.31 TPSA 68.0	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(NCCCN)ccc2c2ccc(N)cc21`
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)…`

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.