Protein profile

KP13_02452

putative oxidoreductase

Genome: KpKP13

Gene: AHE43112.1 Structure source: AlphaFold + ColabFold UniProt A0A6A8ECE2

Export view

Amino acids 264

Annotations 0

Features 29

PDB binders 9

Druggability 0.772

Overview

Basic information about this protein and its source genome.

Accession: KP13_02452
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43112.1
Status: annotated
Amino acids: 264
Structure source: AlphaFold + ColabFold

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 58.0
Human E-value: 8.94e-10
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Unknown
ColabFold pLDDT: 97.05

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 0.772

Structure A0A6A8ECE2

Pocket Pocket 5

P2Rank 0.867

Structure A0A6A8ECE2

Pocket Pocket 1

ColabFold model

FPocket 0.682 · Pocket 11

P2Rank 0.804 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 64 / 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.

No GO or EC annotations are currently loaded for this protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

29 records

Show feature table

Start	End	DB	Term	Name
21	28	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
9	20	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
1	259	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
1	259	InterPro	IPR036291	NAD(P)-binding domain superfamily
175	192	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
175	192	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
223	243	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
223	243	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
9	26	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
9	26	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
154	173	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
154	173	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
81	92	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
81	92	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
128	144	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
128	144	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
1	8	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
1	28	Phobius	SIGNAL_PEPTIDE	Signal peptide region
1	263	Gene3D	G3DSA:3.40.50.720	-
8	194	Pfam	PF00106	short chain dehydrogenase
8	194	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
29	264	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
1	262	FunFam	G3DSA:3.40.50.720:FF:000084	Short-chain dehydrogenase reductase
10	256	CDD	cd05233	SDR_c
81	92	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
134	142	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
134	142	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
154	173	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
4	260	PANTHER	PTHR42879	3-OXOACYL-(ACYL-CARRIER-PROTEIN) REDUCTASE

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...

Legend High Medium Low

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_A0A6A8ECE2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02452	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				0.772

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				17.98	0.812

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
11				0.682

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				14.35	0.72
2				0.92	0.004

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.

59 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
3HR	3VDR	D0VWQ0	104.1 Da LogP -0.16 TPSA 57.5	✓ Ro5	✓ Clean	`C[C@H](CC(=O)O)O`
9G1	5VPS	B1YU47	998.6 Da LogP -2.54 TPSA 476.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
AAE	3VDR	D0VWQ0	102.1 Da LogP 0.05 TPSA 54.4	✓ Ro5	✓ Clean	`CC(=O)CC(=O)O`
BUO	5OJG	G5EGA6	86.1 Da LogP 0.16 TPSA 34.1	✓ Ro5	Alert	`CC(=O)C(=O)C`
DXX	3W8D	D0VWQ0	118.1 Da LogP -0.21 TPSA 74.6	✓ Ro5	✓ Clean	`CC(C(=O)O)C(=O)O`
F3V	6CI9	A0QP46	73.1 Da LogP -0.47 TPSA 43.1	✓ Ro5	✓ Clean	`CC(=O)CN`
ISN	5OJI	G5EGA6	147.1 Da LogP 0.82 TPSA 46.2	✓ Ro5	✓ Clean	`c1ccc2c(c1)C(=O)C(=O)N2`
MLA	3W8F	D0VWQ0	104.1 Da LogP -0.45 TPSA 74.6	✓ Ro5	✓ Clean	`C(C(=O)O)C(=O)O`
TCE	5VA8	B2JE32	250.2 Da LogP 0.89 TPSA 111.9	✓ Ro5	✓ Clean	`C(CP(CCC(=O)O)CCC(=O)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).

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
ZINC2517013	1.000	250.2 Da LogP 0.89 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)CCP(CCC(=O)O)CCC(=O)O`
ZINC16974563	0.727	238.2 Da LogP 2.50 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2C(=O)Nc2ccccc21`
ZINC100014196	0.667	262.3 Da LogP 2.81 TPSA 58.2	✓ Ro5	Alert	`O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21`
ZINC100513617	0.667	262.3 Da LogP 2.81 TPSA 58.2	✓ Ro5	Alert	`O=C1/C(=C2/Nc3ccccc3C2=O)Nc2ccccc21`
ZINC1857776489	0.667	262.3 Da LogP 2.81 TPSA 58.2	✓ Ro5	Alert	`O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21`
ZINC3126818	0.667	210.2 Da LogP 3.00 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2Nc2ccccc21`
ZINC32915988	0.667	262.3 Da LogP 2.50 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C1\C(=O)Nc2ccccc21`
ZINC34172946	0.667	262.3 Da LogP 2.50 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C1/C(=O)Nc2ccccc21`
ZINC45069786	0.667	271.3 Da LogP 4.59 TPSA 29.1	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2-c2ccccc2-c2ccccc21`
ZINC6117582	0.667	262.3 Da LogP 2.50 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2C1=C1C(=O)Nc2ccccc21`
ZINC401273	0.652	238.2 Da LogP 2.50 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2NC(=O)c2ccccc21`
ZINC100015416	0.643	262.3 Da LogP 2.66 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C1\Nc2ccccc2C1=O`
ZINC1857626905	0.643	262.3 Da LogP 2.66 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2C1=C1Nc2ccccc2C1=O`
ZINC18825333	0.643	262.3 Da LogP 2.66 TPSA 58.2	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O`
ZINC3871401	0.620	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871402	0.620	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3871403	0.620	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3871404	0.620	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC4096223	0.620	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC12360002	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12360703	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC12503599	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC16546165	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@](=O)(O)OP(=O)(…`
ZINC31977053	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC4806433	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O…`
ZINC53683898	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@](=O)(O)OP(=O)…`
ZINC8586020	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO[P@@](=O)(O)OP(=O…`
ZINC8586022	0.608	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC238950253	0.606	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950256	0.606	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950259	0.606	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC238950261	0.606	744.4 Da LogP -2.90 TPSA 364.8	3 viol.	✓ Clean	`NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)(O)O[P@…`
ZINC117753192	0.600	203.2 Da LogP 1.65 TPSA 66.4	✓ Ro5	✓ Clean	`C/C(O)=C1\C(=O)Nc2ccccc2C1=O`
ZINC257166	0.593	290.3 Da LogP 1.78 TPSA 82.9	✓ Ro5	Alert	`O=C1Nc2ccccc2/C1=N\N=C1\C(=O)Nc2ccccc21`
ZINC85775	0.583	210.2 Da LogP 3.31 TPSA 41.1	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2-c2ccccc2N1`
ZINC3023696	0.571	257.2 Da LogP -0.24 TPSA 104.4	✓ Ro5	✓ Clean	`O=C1NC(=O)C(=C2C(=O)Nc3ccccc32)C(=O)N1`
ZINC36610867	0.571	446.4 Da LogP 3.32 TPSA 116.4	✓ Ro5	✓ Clean	`O=C1Nc2ccccc2/C1=C1\C(=O)Nc2cc3c(cc21)NC(=O)/C3…`
ZINC16948211	0.567	223.2 Da LogP 2.49 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1Nc2ccc(-c3ccccc3)cc2C1=O`
ZINC35086915	0.567	223.2 Da LogP 2.49 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1Nc2cc(-c3ccccc3)ccc2C1=O`
ZINC16946250	0.563	257.7 Da LogP 3.14 TPSA 46.2	✓ Ro5	✓ Clean	`O=C1Nc2ccc(-c3ccccc3Cl)cc2C1=O`
ZINC13546016	0.560	276.3 Da LogP 0.49 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@H](O)CC(=O)O[C@@H](C)CC(=O)O[C@@H](C)CC(=O)O`
ZINC13546018	0.560	276.3 Da LogP 0.49 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@H](O)CC(=O)O[C@H](C)CC(=O)O[C@@H](C)CC(=O)O`
ZINC257400894	0.560	276.3 Da LogP 0.49 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@H](O)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O`
ZINC257400895	0.560	276.3 Da LogP 0.49 TPSA 110.1	✓ Ro5	✓ Clean	`C[C@H](O)CC(=O)O[C@@H](C)CC(=O)O[C@H](C)CC(=O)O`
ZINC31475423	0.560	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC1532515	0.557	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC1571045	0.557	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3977897	0.557	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)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.