Protein profile

KP13_02429

Protein grpE

Genome: KpKP13

Gene: AHE43135.1 grpE Structure source: AlphaFold + ColabFold UniProt A0A0H3GWG3

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Amino acids 196

Annotations 6

Features 31

PDB binders 0

Druggability 0.579

Overview

Basic information about this protein and its source genome.

Accession: KP13_02429
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43135.1 grpE
Status: annotated
Amino acids: 196
Structure source: AlphaFold + ColabFold

GO:0000774 Binds to and stimulates the hydrolysis and exchange of adenyl nucleotides by other proteins. GO:0051087 Binding to a chaperone protein, a class of proteins that bind to nascent or unfolded polypeptides and ensure correct folding or transport. GO:0042803 Binding to an identical protein to form a homodimer. GO:0006457 The process of assisting in the covalent and noncovalent assembly of single chain polypeptides or multisubunit complexes into the correct tertiary structure. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes. GO:0051082 Binding to an unfolded protein.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 35.766
Human E-value: 4.16e-16
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 88.265
DEG E-value: 1.6100000000000002e-123
Localization: Cytoplasmic
ColabFold pLDDT: 83.37

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 0.579

Structure A0A0H3GWG3

Pocket Pocket 8

P2Rank

Structure A0A0H3GWG3

Pocket No pockets

ColabFold model

FPocket 0.63 · Pocket 4

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 126 / 4744 genomes with a hit

Normalized 0.027

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Gene Ontology (GO)

GO:0000774 Binds to and stimulates the hydrolysis and exchange of adenyl nucleotides by other proteins.
GO:0051087 Binding to a chaperone protein, a class of proteins that bind to nascent or unfolded polypeptides and ensure correct folding or transport.
GO:0042803 Binding to an identical protein to form a homodimer.
GO:0006457 The process of assisting in the covalent and noncovalent assembly of single chain polypeptides or multisubunit complexes into the correct tertiary structure.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0051082 Binding to an unfolded protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

31 records

Show feature table

Start	End	DB	Term	Name
138	193	FunFam	G3DSA:2.30.22.10:FF:000001	Protein GrpE
34	137	FunFam	G3DSA:3.90.20.20:FF:000001	Protein GrpE
44	64	Coils	Coil	Coil
34	137	Gene3D	G3DSA:3.90.20.20	-
34	137	InterPro	IPR013805	GrpE nucleotide exchange factor, coiled-coil
149	192	ProSitePatterns	PS01071	grpE protein signature.
149	192	InterPro	IPR000740	GrpE nucleotide exchange factor
1	41	MobiDBLite	mobidb-lite	consensus disorder prediction
15	195	PANTHER	PTHR21237	GRPE PROTEIN
15	195	InterPro	IPR000740	GrpE nucleotide exchange factor
16	41	MobiDBLite	mobidb-lite	consensus disorder prediction
43	138	SUPERFAMILY	SSF58014	Coiled-coil domain of nucleotide exchange factor GrpE
43	138	InterPro	IPR013805	GrpE nucleotide exchange factor, coiled-coil
138	194	Gene3D	G3DSA:2.30.22.10	Head domain of nucleotide exchange factor GrpE
138	194	InterPro	IPR009012	GrpE nucleotide exchange factor, head
35	194	Pfam	PF01025	GrpE
35	194	InterPro	IPR000740	GrpE nucleotide exchange factor
146	161	PRINTS	PR00773	GrpE protein signature
146	161	InterPro	IPR000740	GrpE nucleotide exchange factor
91	106	PRINTS	PR00773	GrpE protein signature
91	106	InterPro	IPR000740	GrpE nucleotide exchange factor
63	79	PRINTS	PR00773	GrpE protein signature
63	79	InterPro	IPR000740	GrpE nucleotide exchange factor
173	192	PRINTS	PR00773	GrpE protein signature
173	192	InterPro	IPR000740	GrpE nucleotide exchange factor
59	192	CDD	cd00446	GrpE
59	192	InterPro	IPR000740	GrpE nucleotide exchange factor
3	194	Hamap	MF_01151	Protein GrpE [grpE].
3	194	InterPro	IPR000740	GrpE nucleotide exchange factor
139	194	SUPERFAMILY	SSF51064	Head domain of nucleotide exchange factor GrpE
139	194	InterPro	IPR009012	GrpE nucleotide exchange factor, head

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_A0A0H3GWG3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02429	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
3				0.033
1				0.018
4				0.008
5				0.002

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
4				0.63

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.

52 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.

No PDB ligands found through similar proteins.

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
CHEMBL1365553	P09372	6.26	840.1 Da LogP -6.16 TPSA 306.5	2 viol.	Alert	`Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4ccc…`
CHEMBL1256813	P09372	6.08	466.5 Da LogP 0.42 TPSA 224.6	✓ Ro5	Alert	`[N-]=[N+]=Nc1ccc(C(=O)CSC[C@H](NC(=O)CC[C@H](N)…`

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
ZINC4962384	0.754	440.5 Da LogP -0.94 TPSA 201.9	1 viol.	✓ Clean	`Nc1ccc(C(=O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=…`
ZINC4962385	0.754	440.5 Da LogP -0.94 TPSA 201.9	1 viol.	✓ Clean	`Nc1ccc(C(=O)CSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(…`
ZINC4962387	0.754	440.5 Da LogP -0.94 TPSA 201.9	1 viol.	✓ Clean	`Nc1ccc(C(=O)CSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(…`
ZINC4962388	0.754	440.5 Da LogP -0.94 TPSA 201.9	1 viol.	✓ Clean	`Nc1ccc(C(=O)CSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C…`
ZINC4962389	0.754	441.5 Da LogP -0.81 TPSA 196.1	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(O)cc1)C(=O…`
ZINC4962390	0.754	441.5 Da LogP -0.81 TPSA 196.1	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(O)cc1)C(=O)…`
ZINC4962391	0.754	441.5 Da LogP -0.81 TPSA 196.1	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(O)cc1)C(=O)…`
ZINC4962393	0.754	441.5 Da LogP -0.81 TPSA 196.1	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(O)cc1)C(=O)N…`
ZINC4962379	0.750	425.5 Da LogP -0.52 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=O)NC…`
ZINC4962381	0.750	425.5 Da LogP -0.52 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSCC(=O)c1ccccc1)C(=O)NCC…`
ZINC4962382	0.750	425.5 Da LogP -0.52 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSCC(=O)c1ccccc1)C(=O)NCC…`
ZINC4962383	0.750	425.5 Da LogP -0.52 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSCC(=O)c1ccccc1)C(=O)NCC(…`
ZINC4962363	0.742	459.9 Da LogP 0.13 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(Cl)cc1)C(=…`
ZINC4962366	0.742	459.9 Da LogP 0.13 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(Cl)cc1)C(=O…`
ZINC4962367	0.742	459.9 Da LogP 0.13 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSCC(=O)c1ccc(Cl)cc1)C(=O…`
ZINC4962368	0.742	459.9 Da LogP 0.13 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSCC(=O)c1ccc(Cl)cc1)C(=O)…`
ZINC4962412	0.641	439.5 Da LogP -0.13 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCCC(=O)c1ccccc1)C(=O)N…`
ZINC4962414	0.641	439.5 Da LogP -0.13 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSCCC(=O)c1ccccc1)C(=O)NC…`
ZINC4962415	0.641	439.5 Da LogP -0.13 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSCCC(=O)c1ccccc1)C(=O)NC…`
ZINC4962416	0.641	439.5 Da LogP -0.13 TPSA 175.9	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSCCC(=O)c1ccccc1)C(=O)NCC…`
ZINC5759247	0.618	496.6 Da LogP 0.28 TPSA 187.9	1 viol.	✓ Clean	`CC(C)(C)c1ccc(C(=O)NCSC[C@H](NC(=O)CC[C@H](N)C(…`
ZINC5759249	0.618	496.6 Da LogP 0.28 TPSA 187.9	1 viol.	✓ Clean	`CC(C)(C)c1ccc(C(=O)NCSC[C@@H](NC(=O)CC[C@H](N)C…`
ZINC5759252	0.618	496.6 Da LogP 0.28 TPSA 187.9	1 viol.	✓ Clean	`CC(C)(C)c1ccc(C(=O)NCSC[C@H](NC(=O)CC[C@@H](N)C…`
ZINC5759253	0.618	496.6 Da LogP 0.28 TPSA 187.9	1 viol.	✓ Clean	`CC(C)(C)c1ccc(C(=O)NCSC[C@@H](NC(=O)CC[C@@H](N)…`
ZINC5663669	0.588	456.5 Da LogP -1.06 TPSA 208.1	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(O)cc1)C(=…`
ZINC5663672	0.588	456.5 Da LogP -1.06 TPSA 208.1	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSCC(=O)Nc1ccc(O)cc1)C(=O…`
ZINC5663675	0.588	456.5 Da LogP -1.06 TPSA 208.1	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSCC(=O)Nc1ccc(O)cc1)C(=O…`
ZINC5663679	0.588	456.5 Da LogP -1.06 TPSA 208.1	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSCC(=O)Nc1ccc(O)cc1)C(=O)…`
ZINC15261604	0.567	413.5 Da LogP -0.50 TPSA 179.0	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(O)cc1)C(=O)NCC(…`
ZINC4544082	0.565	335.4 Da LogP -1.38 TPSA 158.8	✓ Ro5	✓ Clean	`CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O`
ZINC4544083	0.565	335.4 Da LogP -1.38 TPSA 158.8	✓ Ro5	✓ Clean	`CCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O`
ZINC4544084	0.565	335.4 Da LogP -1.38 TPSA 158.8	✓ Ro5	✓ Clean	`CCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O`
ZINC4544085	0.565	335.4 Da LogP -1.38 TPSA 158.8	✓ Ro5	✓ Clean	`CCSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O`
ZINC4962303	0.559	476.3 Da LogP 0.56 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC…`
ZINC4962306	0.559	476.3 Da LogP 0.56 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(…`
ZINC4962308	0.559	476.3 Da LogP 0.56 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(…`
ZINC4962311	0.559	476.3 Da LogP 0.56 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSCc1ccc(Br)cc1)C(=O)NCC(=…`
ZINC4962336	0.559	415.4 Da LogP -0.06 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)NCC(…`
ZINC4962338	0.559	415.4 Da LogP -0.06 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CSCc1ccc(F)cc1)C(=O)NCC(=…`
ZINC4962340	0.559	415.4 Da LogP -0.06 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSCc1ccc(F)cc1)C(=O)NCC(=…`
ZINC4962342	0.559	415.4 Da LogP -0.06 TPSA 158.8	✓ Ro5	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSCc1ccc(F)cc1)C(=O)NCC(=O…`
ZINC145953214	0.556	365.4 Da LogP -2.02 TPSA 179.0	1 viol.	✓ Clean	`C[C@H](O)CSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O…`
ZINC145953600	0.556	365.4 Da LogP -2.02 TPSA 179.0	1 viol.	✓ Clean	`C[C@H](O)CSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)…`
ZINC201224060	0.556	365.4 Da LogP -2.02 TPSA 179.0	1 viol.	✓ Clean	`C[C@H](O)CSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)…`
ZINC77300920	0.556	365.4 Da LogP -2.02 TPSA 179.0	1 viol.	✓ Clean	`C[C@H](O)CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)N…`
ZINC504287349	0.551	443.5 Da LogP -0.96 TPSA 199.3	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSC[C@@H](O)c1ccc(O)cc1)C…`
ZINC504287350	0.551	443.5 Da LogP -0.96 TPSA 199.3	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSC[C@H](O)c1ccc(O)cc1)C(=…`
ZINC504287351	0.551	443.5 Da LogP -0.96 TPSA 199.3	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@H](CSC[C@@H](O)c1ccc(O)cc1)C(…`
ZINC504287352	0.551	443.5 Da LogP -0.96 TPSA 199.3	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CSC[C@H](O)c1ccc(O)cc1)C(…`
ZINC4962281	0.547	349.4 Da LogP -0.99 TPSA 158.8	✓ Ro5	✓ Clean	`CCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)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.