Protein profile

KP13_04479

Putative NADP-dependent oxidoreductase

Genome: KpKP13

Gene: AHE44353.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GQH2

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Amino acids 345

Annotations 2

Features 18

PDB binders 9

Druggability 0.989

Overview

Basic information about this protein and its source genome.

Accession: KP13_04479
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44353.1
Status: annotated
Amino acids: 345
Structure source: AlphaFold + ColabFold

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced. GO:0016628 Catalysis of an oxidation-reduction (redox) reaction in which a CH-CH group acts as a hydrogen or electron donor and reduces NAD or NADP.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 40.816
Human E-value: 9.54e-07
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 96.75

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 0.989

Structure A0A0H3GQH2

Pocket Pocket 2

P2Rank 0.987

Structure A0A0H3GQH2

Pocket Pocket 1

ColabFold model

FPocket 0.943 · Pocket 21

P2Rank 0.986 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 120 / 4744 genomes with a hit

Normalized 0.025

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0016628 Catalysis of an oxidation-reduction (redox) reaction in which a CH-CH group acts as a hydrogen or electron donor and reduces NAD or NADP.

Sequence Features

Domain/signature hits from InterPro and related databases.

18 records

Show feature table

Start	End	DB	Term	Name
8	146	SUPERFAMILY	SSF50129	GroES-like
8	146	InterPro	IPR011032	GroES-like superfamily
296	340	SUPERFAMILY	SSF50129	GroES-like
296	340	InterPro	IPR011032	GroES-like superfamily
19	339	Gene3D	G3DSA:3.90.180.10	-
22	339	SMART	SM00829	PKS_ER_names_mod
22	339	InterPro	IPR020843	Polyketide synthase, enoylreductase domain
129	310	FunFam	G3DSA:3.40.50.720:FF:000121	Prostaglandin reductase 2
161	297	Pfam	PF00107	Zinc-binding dehydrogenase
161	297	InterPro	IPR013149	Alcohol dehydrogenase-like, C-terminal
127	306	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
127	306	InterPro	IPR036291	NAD(P)-binding domain superfamily
9	339	CDD	cd05288	PGDH
9	115	Pfam	PF16884	N-terminal domain of oxidoreductase
9	115	InterPro	IPR041694	Oxidoreductase, N-terminal domain
129	310	Gene3D	G3DSA:3.40.50.720	-
7	341	PANTHER	PTHR43205	PROSTAGLANDIN REDUCTASE
7	341	InterPro	IPR045010	Medium-chain dehydrogenase/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...

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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_A0A0H3GQH2	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04479	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
2				0.989

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				44.15	0.971
2				1.6	0.025

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				0.943

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				43.82	0.971
2				1.35	0.016

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
5OP	2ZB4	Q8N8N7	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)\C=C\[C@@H]1[C@@H](CC(=O)[C@H]1CC=CCC…`
BKZ	6EOW	G1FCG0	164.2 Da LogP 1.91 TPSA 37.3	✓ Ro5	✓ Clean	`CC(=O)CCc1ccc(cc1)O`
CBW	2W4Q	Q8N8N7	470.7 Da LogP 6.41 TPSA 74.6	1 viol.	✓ Clean	`CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)C)C…`
CIY	4WGG	A0A096LNF0	178.2 Da LogP 1.61 TPSA 46.5	✓ Ro5	✓ Clean	`COc1cc(ccc1O)/C=C/C=O`
IMN	2ZB8	Q8N8N7	357.8 Da LogP 3.93 TPSA 68.5	✓ Ro5	✓ Clean	`Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O`
LMR	2W98	Q8N8N7	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@@H](C(=O)O)O)C(=O)O`
NCA	2ZB7	Q8N8N7	122.1 Da LogP 0.18 TPSA 56.0	✓ Ro5	✓ Clean	`c1cc(cnc1)C(=O)N`
P1Z	2W98	Q8N8N7	308.4 Da LogP 3.79 TPSA 40.6	✓ Ro5	Alert	`CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3`
RAL	2Y05	Q14914	473.6 Da LogP 6.08 TPSA 70.0	1 viol.	✓ Clean	`c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5…`

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
ZINC100004227	1.000	308.4 Da LogP 3.79 TPSA 40.6	✓ Ro5	Alert	`CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O`
ZINC100013640	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C/[C@@H]1[C@H](C/C=C\CCCC(=O)O)C(=…`
ZINC100015711	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C…`
ZINC100015713	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=…`
ZINC100015715	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C\[C@@H]1[C@H](C/C=C\CCCC(=O)O)C(=…`
ZINC100015717	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C\[C@H]1[C@@H](O)CC(=O)[C@H]1C/C=C…`
ZINC13540213	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C…`
ZINC13545845	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C…`
ZINC13546152	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@H]1C/C=C…`
ZINC5820088	1.000	350.5 Da LogP 3.46 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C…`
ZINC601283	1.000	357.8 Da LogP 3.93 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1`
ZINC2039408	0.820	371.8 Da LogP 4.02 TPSA 57.5	✓ Ro5	✓ Clean	`COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12`
ZINC3800222	0.820	386.8 Da LogP 3.69 TPSA 71.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)N(C)O)c(C)n2C(=O)c1ccc(Cl)…`
ZINC1606505	0.818	324.4 Da LogP 3.49 TPSA 60.9	✓ Ro5	Alert	`CCCC[C@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O`
ZINC2041017	0.818	324.4 Da LogP 3.49 TPSA 60.9	✓ Ro5	Alert	`CCCC[C@@H]1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O`
ZINC3844684	0.818	218.3 Da LogP 2.73 TPSA 34.1	✓ Ro5	✓ Clean	`CC(=O)CCc1ccc(CCC(C)=O)cc1`
ZINC4475078	0.813	323.3 Da LogP 3.27 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccccc1`
ZINC601272	0.811	415.8 Da LogP 3.47 TPSA 94.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(…`
ZINC13809379	0.804	384.9 Da LogP 3.93 TPSA 51.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)N(C)C)c(C)n2C(=O)c1ccc(Cl)…`
ZINC38841852	0.788	357.8 Da LogP 3.93 TPSA 68.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1cccc(Cl)c1`
ZINC608008	0.788	372.8 Da LogP 3.35 TPSA 80.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1`
ZINC3800230	0.774	400.9 Da LogP 3.86 TPSA 60.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)N(C)OC)c(C)n2C(=O)c1ccc(Cl…`
ZINC7668515	0.774	412.9 Da LogP 4.71 TPSA 51.5	✓ Ro5	✓ Clean	`CCN(CC)C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC…`
ZINC26728179	0.759	399.9 Da LogP 4.79 TPSA 57.5	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)OC(C)C)c(C)n2C(=O)c1ccc(Cl…`
ZINC95556495	0.750	434.9 Da LogP 3.76 TPSA 98.0	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(C/C(O)=N/S(C)(=O)=O)c(C)n2C(=O)c…`
ZINC21712089	0.745	401.8 Da LogP 3.38 TPSA 77.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)OCCO)c(C)n2C(=O)c1ccc(Cl)c…`
ZINC3449464	0.745	413.9 Da LogP 3.97 TPSA 74.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)OCC(C)=O)c(C)n2C(=O)c1ccc(…`
ZINC807965	0.745	429.9 Da LogP 3.56 TPSA 83.8	✓ Ro5	✓ Clean	`COC(=O)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(…`
ZINC807967	0.745	414.8 Da LogP 2.87 TPSA 100.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)OCC(N)=O)c(C)n2C(=O)c1ccc(…`
ZINC6068955	0.740	343.8 Da LogP 3.62 TPSA 79.5	✓ Ro5	✓ Clean	`Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c1ccc(Cl)cc1`
ZINC608072	0.737	444.9 Da LogP 2.40 TPSA 117.9	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)C(=O)O)c(C)n2C(…`
ZINC185070	0.733	272.3 Da LogP 3.29 TPSA 58.9	✓ Ro5	✓ Clean	`COc1cc(/C=C/c2ccc(O)c(OC)c2)ccc1O`
ZINC1156429	0.732	396.9 Da LogP 4.12 TPSA 60.3	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)NC1CC1)c(C)n2C(=O)c1ccc(Cl…`
ZINC12886723	0.732	400.9 Da LogP 3.91 TPSA 69.6	✓ Ro5	✓ Clean	`CCONC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc…`
ZINC12929606	0.732	398.9 Da LogP 4.37 TPSA 60.3	✓ Ro5	✓ Clean	`CCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc…`
ZINC13809383	0.732	428.9 Da LogP 3.13 TPSA 86.6	✓ Ro5	✓ Clean	`COC(=O)CNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(…`
ZINC2191012	0.732	414.9 Da LogP 3.61 TPSA 69.6	✓ Ro5	✓ Clean	`COCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)c…`
ZINC27149553	0.732	476.9 Da LogP 4.55 TPSA 100.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)Oc1ccc(C(N)=O)cc1)c(C)n2C(…`
ZINC100013581	0.731	352.5 Da LogP 3.68 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC…`
ZINC100598502	0.731	352.5 Da LogP 3.68 TPSA 91.7	✓ Ro5	✓ Clean	`CCCCCC(=O)/C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCC…`
ZINC2031198	0.727	336.4 Da LogP 3.99 TPSA 57.7	✓ Ro5	✓ Clean	`CCCCC1C(=O)N(c2ccccc2)C(=O)N(c2ccccc2)C1=O`
ZINC100078426	0.719	454.9 Da LogP 3.45 TPSA 94.9	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)ON1C(=O)CCC1=O)c(C)n2C(=O)…`
ZINC12797932	0.719	439.9 Da LogP 3.62 TPSA 54.8	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)N1CCN(C)CC1)c(C)n2C(=O)c1c…`
ZINC12892334	0.719	442.9 Da LogP 3.52 TPSA 86.6	✓ Ro5	✓ Clean	`COC(=O)[C@@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc…`
ZINC12892339	0.719	442.9 Da LogP 3.52 TPSA 86.6	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2…`
ZINC13441196	0.719	428.9 Da LogP 3.73 TPSA 80.6	✓ Ro5	✓ Clean	`CC[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2…`
ZINC5557532	0.719	412.9 Da LogP 4.76 TPSA 60.3	✓ Ro5	✓ Clean	`CC[C@H](C)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2cc…`
ZINC784144	0.719	413.9 Da LogP 2.44 TPSA 103.4	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)NCC(N)=O)c(C)n2C(=O)c1ccc(…`
ZINC9634821	0.719	427.9 Da LogP 4.36 TPSA 74.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)O[C@@H](C)C(C)=O)c(C)n2C(=…`
ZINC9634822	0.719	427.9 Da LogP 4.36 TPSA 74.6	✓ Ro5	✓ Clean	`COc1ccc2c(c1)c(CC(=O)O[C@H](C)C(C)=O)c(C)n2C(=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.