Protein profile

KP13_04987

Transcriptional regulator slyA

Genome: KpKP13

Gene: AHE44840.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GS62

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Amino acids 143

Annotations 3

Features 19

PDB binders 12

Druggability 0.984

Overview

Basic information about this protein and its source genome.

Accession: KP13_04987
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44840.1
Status: annotated
Amino acids: 143
Structure source: AlphaFold + ColabFold

GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription. GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons. GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).

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: 92.71

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 0.984

Structure A0A0H3GS62

Pocket Pocket 5

P2Rank 0.146

Structure A0A0H3GS62

Pocket Pocket 1

ColabFold model

FPocket 0.795 · Pocket 8

P2Rank 0.187 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 26 / 4744 genomes with a hit

Normalized 0.005

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0006355 Any process that modulates the frequency, rate or extent of cellular DNA-templated transcription.
GO:0003700 A transcription regulator activity that modulates transcription of gene sets via selective and non-covalent binding to a specific double-stranded genomic DNA sequence (sometimes referred to as a motif) within a cis-regulatory region. Regulatory regions include promoters (proximal and distal) and enhancers. Genes are transcriptional units, and include bacterial operons.
GO:0003677 Any molecular function by which a gene product interacts selectively and non-covalently with DNA (deoxyribonucleic acid).

Sequence Features

Domain/signature hits from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
30	89	Pfam	PF12802	MarR family
30	89	InterPro	IPR000835	MarR-type HTH domain
5	140	SUPERFAMILY	SSF46785	Winged helix DNA-binding domain
5	140	InterPro	IPR036390	Winged helix DNA-binding domain superfamily
50	66	PRINTS	PR00598	Bacterial regulatory protein MarR family signature
50	66	InterPro	IPR000835	MarR-type HTH domain
67	82	PRINTS	PR00598	Bacterial regulatory protein MarR family signature
67	82	InterPro	IPR000835	MarR-type HTH domain
116	136	PRINTS	PR00598	Bacterial regulatory protein MarR family signature
116	136	InterPro	IPR000835	MarR-type HTH domain
86	102	PRINTS	PR00598	Bacterial regulatory protein MarR family signature
86	102	InterPro	IPR000835	MarR-type HTH domain
5	138	ProSiteProfiles	PS50995	MarR-type HTH domain profile.
5	138	InterPro	IPR000835	MarR-type HTH domain
25	126	SMART	SM00347	marrlong4
25	126	InterPro	IPR000835	MarR-type HTH domain
6	143	Gene3D	G3DSA:1.10.10.10	-
6	143	InterPro	IPR036388	Winged helix-like DNA-binding domain superfamily
3	143	PANTHER	PTHR42756	TRANSCRIPTIONAL REGULATOR, MARR

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_A0A0H3GS62	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04987	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
5				0.984
1				0.262

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				3.78	0.146

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				0.795
4				0.271
9				0.22

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				4.91	0.221

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.

62 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
3IB	7KIG	C5CSP2	203.2 Da LogP 2.58 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CCCC(=O)O`
BEZ	7KFS	C5CSP2	122.1 Da LogP 1.38 TPSA 37.3	✓ Ro5	✓ Clean	`c1ccc(cc1)C(=O)O`
CAQ	7KK0	C5CSP2	110.1 Da LogP 1.10 TPSA 40.5	✓ Ro5	Alert	`c1ccc(c(c1)O)O`
CFA	7KKI	C5CSP2	221.0 Da LogP 2.46 TPSA 46.5	✓ Ro5	✓ Clean	`c1cc(c(cc1Cl)Cl)OCC(=O)O`
ET	5FFZ	Q5Y812	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c2cc(ccc2c3ccc(cc3c1c4ccccc4)N)N`
HID	7KKC	C5CSP2	191.2 Da LogP 1.50 TPSA 73.3	✓ Ro5	✓ Clean	`c1cc2c(cc1O)c(c[nH]2)CC(=O)O`
IAC	7KFO	C5CSP2	175.2 Da LogP 1.79 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CC(=O)O`
ICO	7KFQ	C5CSP2	161.2 Da LogP 1.87 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)C(=O)O`
IOP	7KH3	C5CSP2	189.2 Da LogP 2.19 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CCC(=O)O`
SAL	7KJL	C5CSP2	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)O)O`
WCA	6C28	Q6N8V9	913.7 Da LogP 0.08 TPSA 383.9	3 viol.	✓ Clean	`CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([…`
WOM	7KJQ	C5CSP2	241.5 Da LogP 2.32 TPSA 76.2	✓ Ro5	✓ Clean	`c1(c(c(nc(c1Cl)Cl)C(=O)O)Cl)N`

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
ZINC119632	1.000	314.4 Da LogP 4.13 TPSA 55.9	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21`
ZINC1237662	1.000	241.5 Da LogP 2.32 TPSA 76.2	✓ Ro5	✓ Clean	`Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl`
ZINC57143	1.000	221.0 Da LogP 2.46 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(Cl)cc1Cl`
ZINC57378	1.000	203.2 Da LogP 2.58 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCCc1c[nH]c2ccccc12`
ZINC2566960	0.909	231.3 Da LogP 3.36 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCCCCc1c[nH]c2ccccc12`
ZINC37632578	0.909	217.3 Da LogP 2.97 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCCCc1c[nH]c2ccccc12`
ZINC37632580	0.909	245.3 Da LogP 3.75 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)CCCCCCc1c[nH]c2ccccc12`
ZINC118075337	0.788	347.6 Da LogP 4.90 TPSA 55.8	✓ Ro5	✓ Clean	`O=C(O)COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl`
ZINC32104	0.771	202.3 Da LogP 1.98 TPSA 58.9	✓ Ro5	✓ Clean	`NC(=O)CCCc1c[nH]c2ccccc12`
ZINC1532617	0.767	203.2 Da LogP 1.36 TPSA 70.2	✓ Ro5	✓ Clean	`O=C(O)C(=O)Cc1c[nH]c2ccccc12`
ZINC84689016	0.767	203.2 Da LogP 1.16 TPSA 70.2	✓ Ro5	✓ Clean	`O=C(O)Cc1c[nH]c2ccccc2c1=O`
ZINC534637094	0.765	267.3 Da LogP 3.17 TPSA 73.3	✓ Ro5	✓ Clean	`O=C(O)Cc1c[nH]c2ccc(-c3ccc(O)cc3)cc12`
ZINC142868	0.750	265.5 Da LogP 2.57 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(Cl)cc1Br`
ZINC5784649	0.743	278.1 Da LogP 1.57 TPSA 75.6	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)COc1ccc(Cl)cc1Cl`
ZINC5105069	0.742	221.0 Da LogP 2.46 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1cc(Cl)ccc1Cl`
ZINC2382319826	0.737	364.4 Da LogP 3.13 TPSA 115.4	✓ Ro5	✓ Clean	`O=C(O)Cc1c[nH]c2ccc(OC(=O)Cc3c[nH]c4ccc(O)cc34)…`
ZINC8879429	0.725	260.3 Da LogP 1.69 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)CCCc1c[nH]c2ccccc12`
ZINC142359	0.724	221.3 Da LogP 3.40 TPSA 32.9	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1c[nH]c2ccccc12`
ZINC150743	0.719	219.1 Da LogP 2.96 TPSA 26.3	✓ Ro5	✓ Clean	`CC(=O)COc1ccc(Cl)cc1Cl`
ZINC1601873	0.719	260.6 Da LogP 1.27 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(OCC(=O)O)c(Cl)c1`
ZINC51195	0.719	220.1 Da LogP 1.86 TPSA 52.3	✓ Ro5	✓ Clean	`NC(=O)COc1ccc(Cl)cc1Cl`
ZINC71250382	0.719	202.6 Da LogP 1.51 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(O)cc1Cl`
ZINC75880727	0.719	204.6 Da LogP 1.94 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(Cl)cc1F`
ZINC85223864	0.719	202.6 Da LogP 1.51 TPSA 66.8	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(Cl)cc1O`
ZINC57380	0.706	232.2 Da LogP 0.91 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)Cc1c[nH]c2ccccc12`
ZINC19791604	0.704	240.5 Da LogP 1.72 TPSA 82.0	✓ Ro5	✓ Clean	`NC(=O)c1nc(Cl)c(Cl)c(N)c1Cl`
ZINC1508317	0.700	292.4 Da LogP 3.81 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(CCCc1c[nH]c2ccccc12)NCc1ccccc1`
ZINC1667532	0.697	385.2 Da LogP 3.51 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(Cl)cc1Cc1cc(Cl)ccc1OCC(=O)O`
ZINC1692356	0.697	200.6 Da LogP 2.11 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1ccc(OCC(=O)O)c(Cl)c1`
ZINC1696211	0.697	249.1 Da LogP 3.24 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)CCCOc1ccc(Cl)cc1Cl`
ZINC1706134	0.697	204.6 Da LogP 1.94 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(F)cc1Cl`
ZINC1732199	0.697	312.5 Da LogP 2.41 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(Cl)cc1I`
ZINC205262	0.697	264.3 Da LogP 3.03 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Cc1c[nH]c2ccccc12)NCc1ccccc1`
ZINC404314	0.697	254.1 Da LogP 2.56 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)Cc1c[nH]c2ccc(Br)cc12`
ZINC404797	0.697	200.6 Da LogP 2.11 TPSA 46.5	✓ Ro5	✓ Clean	`Cc1cc(Cl)ccc1OCC(=O)O`
ZINC6091956	0.697	235.1 Da LogP 2.85 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)CCOc1ccc(Cl)cc1Cl`
ZINC64970	0.697	265.5 Da LogP 2.57 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(Br)cc1Cl`
ZINC7604113	0.697	230.6 Da LogP 1.50 TPSA 83.8	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(C(=O)O)cc1Cl`
ZINC1875329306	0.694	297.1 Da LogP 4.12 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1ccc(-c2cccc(Cl)c2)cc1Cl`
ZINC95936163	0.694	205.2 Da LogP 1.59 TPSA 62.3	✓ Ro5	✓ Clean	`COC(=O)Cc1c[nH]c2ccc(O)cc12`
ZINC12296943	0.692	430.6 Da LogP 4.23 TPSA 89.8	✓ Ro5	✓ Clean	`O=C(CCCc1c[nH]c2ccccc12)NCCNC(=O)CCCc1c[nH]c2cc…`
ZINC12906057	0.692	230.3 Da LogP 2.58 TPSA 36.1	✓ Ro5	✓ Clean	`CN(C)C(=O)CCCc1c[nH]c2ccccc12`
ZINC410211	0.692	217.3 Da LogP 2.66 TPSA 42.1	✓ Ro5	✓ Clean	`COC(=O)CCCc1c[nH]c2ccccc12`
ZINC82292866	0.692	232.3 Da LogP 1.77 TPSA 65.1	✓ Ro5	✓ Clean	`O=C(O)CCNCCc1c[nH]c2ccccc12`
ZINC1559822	0.688	371.5 Da LogP 4.31 TPSA 68.0	✓ Ro5	Alert	`CC[n+]1c(-c2ccccc2)c2cc(NCCCN)ccc2c2ccc(N)cc21`
ZINC1690614	0.688	233.2 Da LogP 1.50 TPSA 90.4	✓ Ro5	✓ Clean	`O=C(O)C(Cc1c[nH]c2ccccc12)C(=O)O`
ZINC75880748	0.688	204.6 Da LogP 1.94 TPSA 46.5	✓ Ro5	✓ Clean	`O=C(O)COc1cc(Cl)ccc1F`
ZINC4776283	0.686	281.1 Da LogP 4.26 TPSA 26.3	✓ Ro5	✓ Clean	`O=C(COc1ccc(Cl)cc1Cl)c1ccccc1`
ZINC1686261	0.677	235.3 Da LogP 3.59 TPSA 32.9	✓ Ro5	✓ Clean	`O=C(Cc1ccccc1)c1c[nH]c2ccccc12`
ZINC265617	0.676	236.1 Da LogP 1.88 TPSA 58.6	✓ Ro5	✓ Clean	`O=C(COc1ccc(Cl)cc1Cl)NO`

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.