Protein profile

VK055_0825

FAD binding domain protein

Genome: KpATCC43816

Gene: AIK79447.1 Structure source: Experimental + ColabFold UniProt A6T923

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Amino acids 384

Annotations 1

Features 19

PDB binders 10

Druggability 0.851

Overview

Basic information about this protein and its source genome.

Accession: VK055_0825
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79447.1
Status: annotated
Amino acids: 384
Structure source: Experimental + ColabFold

GO:0071949 Binding to the oxidized form, FAD, of flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 22.286
Human E-value: 1.65e-09
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 28.571
Localization: Unknown
ColabFold pLDDT: 97.91

Selected Druggability evidence

PDB experimental structure

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 0.851

Structure 3RP7

Pocket Pocket 1

P2Rank 0.988

Structure 3RP7

Pocket Pocket 1

ColabFold model

FPocket 0.607 · Pocket 19

P2Rank 0.988 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 46 / 4744 genomes with a hit

Normalized 0.01

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 GO

Gene Ontology (GO)

GO:0071949 Binding to the oxidized form, FAD, of flavin-adenine dinucleotide, the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.

Sequence Features

Domain/signature hits from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
2	368	FunFam	G3DSA:3.50.50.60:FF:000269	FAD-dependent urate hydroxylase
2	368	Gene3D	G3DSA:3.50.50.60	-
2	368	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
1	18	Phobius	SIGNAL_PEPTIDE	Signal peptide region
14	18	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
19	384	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
2	382	NCBIfam	NF033623	FAD-dependent urate hydroxylase HpxO
2	382	InterPro	IPR047712	FAD-dependent urate hydroxylase
1	2	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
2	337	Pfam	PF01494	FAD binding domain
2	337	InterPro	IPR002938	FAD-binding domain
292	308	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
277	292	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
2	24	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
146	161	PRINTS	PR00420	Aromatic-ring hydroxylase (flavoprotein monooxygenase) signature
3	13	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
2	348	PANTHER	PTHR13789	MONOOXYGENASE
1	355	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
1	355	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily

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

1 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 3RP7	X-ray	20.00 Å	-	—	PDBe RCSB PDBj File	Viewing
ColabFold VK055_0825	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
1				0.851

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				62.45	0.988
2				1.17	0.01

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
19				0.607

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				46.41	0.974

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.

60 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
3HM	3GMC	Q988D3	153.1 Da LogP 0.79 TPSA 70.4	✓ Ro5	✓ Clean	`Cc1c(cc(cn1)C(=O)O)O`
5HN	4H2Q	Q988D3	139.1 Da LogP 0.49 TPSA 70.4	✓ Ro5	✓ Clean	`c1c(cncc1O)C(=O)O`
5PR	4JY3	Q988D3	183.2 Da LogP 0.29 TPSA 90.7	✓ Ro5	✓ Clean	`Cc1c(c(c(cn1)C(=O)O)CO)O`
CTC	5TUI	A0A059WYP6	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`C[C@]1(c2c(ccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]…`
KJY	6NET	B8M9J8	166.2 Da LogP 1.53 TPSA 57.5	✓ Ro5	✓ Clean	`Cc1cc(c(c(c1C=O)O)C)O`
MB5	6PVF	L0E4H0	369.9 Da LogP 3.38 TPSA 48.1	✓ Ro5	✓ Clean	`CC1(c2c(c3ccc(cc3[nH]2)Cl)C[C@]45[C@H]1C[C@@]6(…`
OZ4	6PVH	L0E4H0	431.6 Da LogP 4.15 TPSA 57.4	✓ Ro5	✓ Clean	`C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(Cc5c6ccc7c(c6…`
OZ7	6PVI	L0E4H0	447.6 Da LogP 4.03 TPSA 66.6	✓ Ro5	✓ Clean	`C[C@H]1CCN2[C@]13C[C@@H]4[C@](C2)(Cc5c6ccc7c(c6…`
OZA	6PVJ	L0E4H0	414.3 Da LogP 3.49 TPSA 48.1	✓ Ro5	✓ Clean	`CC1(c2c(c3ccc(cc3[nH]2)Br)C[C@]45[C@H]1C[C@@]6(…`
SAL	5EVY	Q59713	138.1 Da LogP 1.09 TPSA 57.5	✓ Ro5	✓ Clean	`c1ccc(c(c1)C(=O)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
ZINC14768423	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC169369955	1.000	369.9 Da LogP 3.38 TPSA 48.1	✓ Ro5	✓ Clean	`CC1(C)c2[nH]c3cc(Cl)ccc3c2C[C@@]23CN4CCC[C@@]4(…`
ZINC195346629	1.000	369.9 Da LogP 3.38 TPSA 48.1	✓ Ro5	✓ Clean	`CC1(C)c2[nH]c3cc(Cl)ccc3c2C[C@@]23CN4CCC[C@@]4(…`
ZINC19701767	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC19701769	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC22054932	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C…`
ZINC34800280	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC35024403	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC43769566	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC44019569	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC44830179	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC71789581	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC86860183	1.000	478.9 Da LogP 0.44 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC136963226	0.800	404.3 Da LogP 4.03 TPSA 48.1	✓ Ro5	✓ Clean	`CC1(C)c2[nH]c3cc(Cl)c(Cl)cc3c2C[C@@]23CN4CCC[C@…`
ZINC195345602	0.800	404.3 Da LogP 4.03 TPSA 48.1	✓ Ro5	✓ Clean	`CC1(C)c2[nH]c3cc(Cl)c(Cl)cc3c2C[C@@]23CN4CCC[C@…`
ZINC11525121	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC18202167	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC20410403	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC21984166	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC239173596	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC4059755	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC4215819	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C…`
ZINC43771554	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC4807269	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC575338663	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC84441937	0.762	444.4 Da LogP -0.21 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC100302624	0.701	478.9 Da LogP 0.28 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
ZINC100302627	0.701	478.9 Da LogP 0.28 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3…`
ZINC198557834	0.701	478.9 Da LogP 0.28 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=…`
ZINC198557874	0.701	478.9 Da LogP 0.28 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=…`
ZINC199209020	0.701	478.9 Da LogP 0.28 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=…`
ZINC256411188	0.701	478.9 Da LogP 0.28 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@]2(O)C(=O)C3=…`
ZINC71766893	0.692	435.8 Da LogP 0.90 TPSA 178.4	1 viol.	✓ Clean	`C[C@@]1(O)c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(…`
ZINC71766894	0.692	435.8 Da LogP 0.90 TPSA 178.4	1 viol.	✓ Clean	`C[C@@]1(O)c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(…`
ZINC100036924	0.691	464.9 Da LogP 0.26 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`
ZINC13719765	0.691	464.9 Da LogP 0.26 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC13719774	0.691	464.9 Da LogP 0.26 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC13783337	0.691	464.9 Da LogP 0.26 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C…`
ZINC1530610	0.691	464.9 Da LogP 0.26 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC4533483	0.691	464.9 Da LogP 0.26 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(…`
ZINC104096995	0.687	478.9 Da LogP -0.19 TPSA 178.5	✓ Ro5	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)[C@…`
ZINC104096999	0.687	478.9 Da LogP -0.19 TPSA 178.5	✓ Ro5	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)[C@…`
ZINC104097002	0.687	478.9 Da LogP -0.19 TPSA 178.5	✓ Ro5	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)[C@…`
ZINC104097007	0.687	478.9 Da LogP -0.19 TPSA 178.5	✓ Ro5	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)[C@…`
ZINC76676144	0.655	229.1 Da LogP 2.58 TPSA 37.3	✓ Ro5	✓ Clean	`Cc1cc(Br)c(C)c(O)c1C=O`
ZINC400143	0.652	214.2 Da LogP 2.76 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1-c1ccccc1O`
ZINC38392758	0.650	242.2 Da LogP 2.16 TPSA 74.6	✓ Ro5	Alert	`O=C(C(=O)c1ccccc1O)c1ccccc1O`
ZINC404363	0.650	214.2 Da LogP 2.33 TPSA 57.5	✓ Ro5	✓ Clean	`O=C(c1ccccc1O)c1ccccc1O`
ZINC2382315467	0.642	430.4 Da LogP -0.39 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C…`
ZINC4215546	0.642	430.4 Da LogP -0.39 TPSA 181.6	1 viol.	✓ Clean	`CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3…`

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.