Protein profile

KP13_01955

Chaperone surA

Genome: KpKP13

Gene: AHE46394.1 surA Structure source: AlphaFold + ColabFold UniProt A0A0H3GI34

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Amino acids 428

Annotations 8

Features 33

PDB binders 3

Druggability 0.5

Overview

Basic information about this protein and its source genome.

Accession: KP13_01955
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46394.1 surA
Status: annotated
Amino acids: 428
Structure source: AlphaFold + ColabFold

5.2.1.8

GO:0043165 The assembly of an outer membrane of the type formed in Gram-negative bacteria. This membrane is enriched in polysaccharide and protein, and the outer leaflet of the membrane contains specific lipopolysaccharide structures. GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall. GO:0003755 Catalysis of the reaction: peptidyl-proline (omega=180) = peptidyl-proline (omega=0). 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:0042277 Binding to a peptide, an organic compound comprising two or more amino acids linked by peptide bonds. GO:0051082 Binding to an unfolded protein.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 90.888
DEG E-value: 0.0
Localization: Periplasmic
ColabFold pLDDT: 89.32

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 0.5

Structure A0A0H3GI34

Pocket Pocket 21

P2Rank 0.769

Structure A0A0H3GI34

Pocket Pocket 1

ColabFold model

FPocket 0.428 · Pocket 23

P2Rank 0.716 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 110 / 4744 genomes with a hit

Normalized 0.023

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

5.2.1.8

Gene Ontology (GO)

GO:0043165 The assembly of an outer membrane of the type formed in Gram-negative bacteria. This membrane is enriched in polysaccharide and protein, and the outer leaflet of the membrane contains specific lipopolysaccharide structures.
GO:0030288 The region between the inner (cytoplasmic or plasma) membrane and outer membrane of organisms with two membranes such as Gram negative bacteria. These periplasmic spaces are relatively thick and contain a thin peptidoglycan layer (PGL), also referred to as a thin cell wall.
GO:0003755 Catalysis of the reaction: peptidyl-proline (omega=180) = peptidyl-proline (omega=0).
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:0042277 Binding to a peptide, an organic compound comprising two or more amino acids linked by peptide bonds.
GO:0051082 Binding to an unfolded protein.
GO:0050821 Any process involved in maintaining the structure and integrity of a protein and preventing it from degradation or aggregation.

Sequence Features

Domain/signature hits from InterPro and related databases.

33 records

Show feature table

Start	End	DB	Term	Name
16	20	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
1	20	Phobius	SIGNAL_PEPTIDE	Signal peptide region
282	382	ProSiteProfiles	PS50198	PpiC-type peptidyl-prolyl cis-trans isomerase family profile.
282	382	InterPro	IPR000297	Peptidyl-prolyl cis-trans isomerase, PpiC-type
321	342	ProSitePatterns	PS01096	PpiC-type peptidyl-prolyl cis-trans isomerase signature.
321	342	InterPro	IPR023058	Peptidyl-prolyl cis-trans isomerase, PpiC-type, conserved site
21	148	Gene3D	G3DSA:1.10.4030.10	-
1	6	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
178	272	Pfam	PF00639	PPIC-type PPIASE domain
178	272	InterPro	IPR000297	Peptidyl-prolyl cis-trans isomerase, PpiC-type
1	20	SignalP_EUK	SignalP-noTM	SignalP-noTM
21	428	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	20	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM
1	277	PANTHER	PTHR47637	CHAPERONE SURA
280	381	Gene3D	G3DSA:3.10.50.40	-
280	381	InterPro	IPR046357	Peptidyl-prolyl cis-trans isomerase domain superfamily
7	15	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
171	272	ProSiteProfiles	PS50198	PpiC-type peptidyl-prolyl cis-trans isomerase family profile.
171	272	InterPro	IPR000297	Peptidyl-prolyl cis-trans isomerase, PpiC-type
9	428	Hamap	MF_01183	Chaperone SurA [surA].
9	428	InterPro	IPR023034	Peptidyl-prolyl isomerase SurA
25	142	Pfam	PF09312	SurA N-terminal domain
25	142	InterPro	IPR015391	SurA N-terminal
283	384	SUPERFAMILY	SSF54534	FKBP-like
163	279	Gene3D	G3DSA:3.10.50.40	-
163	279	InterPro	IPR046357	Peptidyl-prolyl cis-trans isomerase domain superfamily
382	428	Gene3D	G3DSA:1.10.4030.10	-
280	381	FunFam	G3DSA:3.10.50.40:FF:000007	Chaperone SurA
25	201	SUPERFAMILY	SSF109998	Triger factor/SurA peptide-binding domain-like
25	201	InterPro	IPR027304	Trigger factor/SurA domain superfamily
283	383	Pfam	PF13616	PPIC-type PPIASE domain
173	275	SUPERFAMILY	SSF54534	FKBP-like
21	148	FunFam	G3DSA:1.10.4030.10:FF:000002	Chaperone SurA

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_A0A0H3GI34	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01955	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
21				0.5
15				0.35

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	10.77	0.578
2	5.38	0.255
3	1.74	0.031

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
23				0.428
6				0.378
11				0.354

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	10.33	0.555
2	6.65	0.338
3	2.27	0.057
4	2.21	0.054
5	1.39	0.017

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.

53 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
2NV	6VJ6	Q81CB1	279.4 Da LogP 0.44 TPSA 72.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOC[C@@H](C)N`
D1D	3UI5	Q9Y237	152.2 Da LogP 0.10 TPSA 40.5	✓ Ro5	✓ Clean	`C1[C@H]([C@@H](CSS1)O)O`
ICB	5EZ1	P56112	161.2 Da LogP 1.87 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)cc([nH]2)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).

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
ZINC142395	0.700	221.3 Da LogP 3.40 TPSA 32.9	✓ Ro5	✓ Clean	`O=C(c1ccccc1)c1cc2ccccc2[nH]1`
ZINC141246167	0.667	319.3 Da LogP 3.60 TPSA 98.0	✓ Ro5	✓ Clean	`O=C(O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1`
ZINC2384034	0.667	205.2 Da LogP 1.56 TPSA 90.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc2cc(C(=O)O)[nH]c2c1`
ZINC11866572	0.656	372.4 Da LogP 3.25 TPSA 72.2	✓ Ro5	✓ Clean	`O=C(c1cc2ccccc2[nH]1)N1CCN(C(=O)c2cc3ccccc3[nH]…`
ZINC32003100	0.656	237.3 Da LogP 3.53 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)c1cc2cc(-c3ccccc3)ccc2[nH]1`
ZINC3748671	0.656	237.3 Da LogP 3.53 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)c1cc2ccc(-c3ccccc3)cc2[nH]1`
ZINC74002845	0.656	226.2 Da LogP 2.86 TPSA 68.9	✓ Ro5	✓ Clean	`O=C(O)c1ccc(-c2cc3ccccc3[nH]2)[nH]1`
ZINC384465	0.636	236.3 Da LogP 3.42 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)c1cc2ccccc2[nH]1`
ZINC12919870	0.618	214.3 Da LogP 2.40 TPSA 36.1	✓ Ro5	✓ Clean	`O=C(c1cc2ccccc2[nH]1)N1CCCC1`
ZINC2582702	0.613	205.2 Da LogP 1.56 TPSA 90.4	✓ Ro5	✓ Clean	`O=C(O)c1ccc2[nH]c(C(=O)O)cc2c1`
ZINC2582710	0.613	240.1 Da LogP 2.63 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)c1cc2ccc(Br)cc2[nH]1`
ZINC402742	0.613	240.1 Da LogP 2.63 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)c1cc2cc(Br)ccc2[nH]1`
ZINC20728176	0.611	301.3 Da LogP 0.54 TPSA 93.7	✓ Ro5	✓ Clean	`O=C(O)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1`
ZINC23788096	0.611	333.4 Da LogP 2.77 TPSA 56.4	✓ Ro5	✓ Clean	`O=C(c1ccccc1)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1`
ZINC23582	0.606	211.2 Da LogP 3.02 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)c1cc2c(ccc3ccccc32)[nH]1`
ZINC39341723	0.606	203.2 Da LogP 2.07 TPSA 70.2	✓ Ro5	✓ Clean	`CC(=O)c1ccc2cc(C(=O)O)[nH]c2c1`
ZINC19843563	0.600	218.2 Da LogP 0.98 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)CNC(=O)c1cc2ccccc2[nH]1`
ZINC263620956	0.600	287.3 Da LogP 4.69 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)c1cc2c(-c3cccc4ccccc34)cccc2[nH]1`
ZINC338381	0.600	250.3 Da LogP 3.44 TPSA 36.1	✓ Ro5	✓ Clean	`CN(C(=O)c1cc2ccccc2[nH]1)c1ccccc1`
ZINC35133185	0.600	256.3 Da LogP 3.57 TPSA 36.1	✓ Ro5	✓ Clean	`O=C(c1cc2ccccc2[nH]1)N1CCCCCCC1`
ZINC6344517	0.600	253.3 Da LogP 3.66 TPSA 62.3	✓ Ro5	✓ Clean	`O=C(O)c1cc2cc(Oc3ccccc3)ccc2[nH]1`
ZINC7911351	0.600	228.3 Da LogP 2.79 TPSA 36.1	✓ Ro5	✓ Clean	`O=C(c1cc2ccccc2[nH]1)N1CCCCC1`
ZINC7912494	0.600	242.3 Da LogP 3.18 TPSA 36.1	✓ Ro5	✓ Clean	`O=C(c1cc2ccccc2[nH]1)N1CCCCCC1`
ZINC2432858	0.594	287.1 Da LogP 2.47 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)c1cc2cc(I)ccc2[nH]1`
ZINC2443762	0.594	287.1 Da LogP 2.47 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)c1cc2ccc(I)cc2[nH]1`
ZINC12390058	0.583	271.3 Da LogP 1.47 TPSA 56.4	✓ Ro5	✓ Clean	`CC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1`
ZINC16636620	0.583	326.4 Da LogP 4.69 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(NC(c1ccccc1)c1ccccc1)c1cc2ccccc2[nH]1`
ZINC509902	0.583	229.3 Da LogP 1.21 TPSA 48.1	✓ Ro5	✓ Clean	`O=C(c1cc2ccccc2[nH]1)N1CCNCC1`
ZINC5531695	0.583	251.3 Da LogP 3.52 TPSA 42.1	✓ Ro5	✓ Clean	`O=C(OCc1ccccc1)c1cc2ccccc2[nH]1`
ZINC6649233	0.583	250.3 Da LogP 3.10 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1cc2ccccc2[nH]1`
ZINC2512141	0.579	305.4 Da LogP 3.13 TPSA 39.3	✓ Ro5	✓ Clean	`O=C(c1cc2ccccc2[nH]1)N1CCN(c2ccccc2)CC1`
ZINC3163645	0.576	211.2 Da LogP 3.02 TPSA 53.1	✓ Ro5	✓ Clean	`O=C(O)c1cc2ccc3ccccc3c2[nH]1`
ZINC12946715	0.571	202.3 Da LogP 2.31 TPSA 44.9	✓ Ro5	✓ Clean	`CC(C)NC(=O)c1cc2ccccc2[nH]1`
ZINC9970537	0.571	217.3 Da LogP 3.12 TPSA 42.1	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)c1cc2ccccc2[nH]1`
ZINC19843564	0.568	232.2 Da LogP 1.37 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(O)CCNC(=O)c1cc2ccccc2[nH]1`
ZINC19843565	0.568	232.2 Da LogP 1.37 TPSA 82.2	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O`
ZINC19868744	0.568	243.3 Da LogP 1.56 TPSA 39.3	✓ Ro5	✓ Clean	`CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1`
ZINC23549857	0.568	299.4 Da LogP 2.82 TPSA 67.0	✓ Ro5	✓ Clean	`O=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2[nH]1`
ZINC344370	0.568	230.3 Da LogP 1.64 TPSA 45.3	✓ Ro5	✓ Clean	`O=C(c1cc2ccccc2[nH]1)N1CCOCC1`
ZINC36163408	0.568	246.3 Da LogP 2.36 TPSA 36.1	✓ Ro5	✓ Clean	`O=C(c1cc2ccccc2[nH]1)N1CCSCC1`
ZINC9420925	0.568	232.2 Da LogP 1.37 TPSA 82.2	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O`
ZINC14985707	0.559	203.2 Da LogP 2.07 TPSA 70.2	✓ Ro5	✓ Clean	`CC(=O)c1ccc2[nH]c(C(=O)O)cc2c1`
ZINC2582700	0.559	217.3 Da LogP 3.16 TPSA 53.1	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc2[nH]c(C(=O)O)cc2c1`
ZINC3748697	0.559	217.3 Da LogP 3.16 TPSA 53.1	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc2cc(C(=O)O)[nH]c2c1`
ZINC13956836	0.556	204.2 Da LogP 0.89 TPSA 65.1	✓ Ro5	✓ Clean	`O=C(NCCO)c1cc2ccccc2[nH]1`
ZINC14796789	0.556	200.2 Da LogP 2.06 TPSA 44.9	✓ Ro5	✓ Clean	`O=C(NC1CC1)c1cc2ccccc2[nH]1`
ZINC15779808	0.556	260.3 Da LogP 3.88 TPSA 48.6	✓ Ro5	✓ Clean	`O=C(c1cc2ccccc2[nH]1)c1c[nH]c2ccccc12`
ZINC261232647	0.556	219.2 Da LogP 1.65 TPSA 79.4	✓ Ro5	✓ Clean	`COC(=O)c1ccc2cc(C(=O)O)[nH]c2c1`
ZINC38235439	0.556	204.2 Da LogP 1.80 TPSA 45.3	✓ Ro5	✓ Clean	`CON(C)C(=O)c1cc2ccccc2[nH]1`
ZINC13681944	0.553	294.3 Da LogP 2.72 TPSA 82.2	✓ Ro5	✓ Clean	`O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1`

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.