Protein profile

VK055_0954

flavocytochrome c family protein

Genome: KpATCC43816

Gene: AIK79577.1 Structure source: AlphaFold + ColabFold UniProt A0ABD7NNA3

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Amino acids 925

Annotations 5

Features 25

PDB binders 6

Druggability 0.705

Overview

Basic information about this protein and its source genome.

Accession: VK055_0954
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79577.1
Status: annotated
Amino acids: 925
Structure source: AlphaFold + ColabFold

1.3.99.1

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes. 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:0016627 Catalysis of an oxidation-reduction (redox) reaction in which a CH-CH group acts as a hydrogen or electron donor and reduces a hydrogen or electron acceptor.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 25.088
Human E-value: 1.52e-13
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 34.524
Localization: Unknown
ColabFold pLDDT: 92.42

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 0.705

Structure A0ABD7NNA3

Pocket Pocket 42

P2Rank 0.967

Structure A0ABD7NNA3

Pocket Pocket 1

ColabFold model

FPocket 0.856 · Pocket 1

P2Rank 0.959 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 41 / 4744 genomes with a hit

Normalized 0.009

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 4 GO

Enzyme Commission (EC)

1.3.99.1

Gene Ontology (GO)

GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0010181 Binding to flavin mono nucleotide. Flavin mono nucleotide (FMN) is the coenzyme or the prosthetic group of various flavoprotein oxidoreductase enzymes.
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:0016627 Catalysis of an oxidation-reduction (redox) reaction in which a CH-CH group acts as a hydrogen or electron donor and reduces a hydrogen or electron acceptor.

Sequence Features

Domain/signature hits from InterPro and related databases.

25 records

Show feature table

Start	End	DB	Term	Name
483	916	NCBIfam	TIGR01813	flavocytochrome c
483	916	InterPro	IPR010960	Flavocytochrome c
7	341	Pfam	PF00724	NADH:flavin oxidoreductase / NADH oxidase family
7	341	InterPro	IPR001155	NADH:flavin oxidoreductase/NADH oxidase, N-terminal
386	473	Gene3D	G3DSA:3.90.1010.20	-
397	461	Pfam	PF04205	FMN-binding domain
397	461	InterPro	IPR007329	FMN-binding
719	865	SUPERFAMILY	SSF56425	Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain
719	865	InterPro	IPR027477	Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain superfamily
716	861	Gene3D	G3DSA:3.90.700.10	Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain
716	861	InterPro	IPR027477	Succinate dehydrogenase/fumarate reductase flavoprotein, catalytic domain superfamily
483	905	Pfam	PF00890	FAD binding domain
483	905	InterPro	IPR003953	FAD-dependent oxidoreductase 2, FAD binding domain
5	349	SUPERFAMILY	SSF51395	FMN-linked oxidoreductases
7	360	CDD	cd04735	OYE_like_4_FMN
716	861	FunFam	G3DSA:3.90.700.10:FF:000007	NADH-dependent fumarate reductase
478	922	SUPERFAMILY	SSF51905	FAD/NAD(P)-binding domain
478	922	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
463	923	PANTHER	PTHR43400	FUMARATE REDUCTASE
387	464	SMART	SM00900	FMN_bind_2
387	464	InterPro	IPR007329	FMN-binding
482	919	Gene3D	G3DSA:3.50.50.60	-
482	919	InterPro	IPR036188	FAD/NAD(P)-binding domain superfamily
4	375	Gene3D	G3DSA:3.20.20.70	Aldolase class I
4	375	InterPro	IPR013785	Aldolase-type TIM barrel

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_A0ABD7NNA3	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0954	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
42				0.705
4				0.531

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	15.94	0.766
2	11.91	0.631
3	10.33	0.555
4	9.9	0.532
5	1.11	0.008

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				0.856
2				0.792
29				0.317

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	16.85	0.789
2	11.02	0.591
3	10.41	0.559
4	1.2	0.011
5	1.01	0.006

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.

62 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
FUM	1E39	P0C278	116.1 Da LogP -0.29 TPSA 74.6	✓ Ro5	✓ Clean	`C(=C/C(=O)O)\C(=O)O`
MEZ	1Y0P	P0C278	130.1 Da LogP 0.10 TPSA 74.6	✓ Ro5	✓ Clean	`C/C(=C\C(=O)O)/C(=O)O`
MWQ	6T88	Q8CVD0	140.1 Da LogP 0.43 TPSA 66.0	✓ Ro5	✓ Clean	`c1c([nH]cn1)CCC(=O)O`
SIN	1D4D	P83223	118.1 Da LogP -0.06 TPSA 74.6	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)O`
TEO	1P2H	P0C278	132.1 Da LogP -3.14 TPSA 103.7	✓ Ro5	✓ Clean	`C(=C(\O)/[O-])\[C@H](C(=O)[O-])O`
URO	6T87	Q8CVD0	138.1 Da LogP 0.51 TPSA 66.0	✓ Ro5	✓ Clean	`c1c(nc[nH]1)C=CC(=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL3903155	F1KRD8	8.62	466.6 Da LogP 5.19 TPSA 72.8	1 viol.	✓ Clean	`CC1=C[C@@](C)(O)[C@@H](C)O[C@H]1/C(C)=C/C=C/C=C…`
CHEMBL3931142	F1KRD8	6.33	466.6 Da LogP 5.19 TPSA 72.8	1 viol.	✓ Clean	`CC1=C[C@@](C)(O)[C@@H](C)O[C@@H]1/C(C)=C/C=C/C=…`
CHEMBL1908377	F1KRD8	6.30	1151.4 Da LogP 12.34 TPSA 144.8	2 viol.	Alert	`Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1c…`
CHEMBL3894201	F1KRD8	6.08	408.5 Da LogP 5.05 TPSA 52.6	1 viol.	✓ Clean	`C=C1C=C(C)[C@H](/C(C)=C/C=C/C=C/C=C/[C@]2(C)[C@…`
CHEMBL3921174	F1KRD8	6.08	440.6 Da LogP 4.90 TPSA 61.8	✓ Ro5	✓ Clean	`CO[C@@]1(C)C=C(C)[C@H](/C(C)=C/C=C/C=C/C=C/[C@]…`
CHEMBL3931781	F1KRD8	6.07	426.6 Da LogP 4.24 TPSA 72.8	✓ Ro5	✓ Clean	`CC1=C[C@](C)(O)[C@H](/C(C)=C/C=C/C=C/C=C/[C@]2(…`

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
ZINC38951971	0.647	211.2 Da LogP -0.07 TPSA 95.1	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)NCCc1cnc[nH]1`
ZINC1529497	0.615	230.3 Da LogP 3.06 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCC(=O)O`
ZINC1531045	0.615	202.2 Da LogP 2.28 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCC(=O)O`
ZINC1593115	0.615	216.3 Da LogP 2.67 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCC(=O)O`
ZINC1700020	0.615	244.3 Da LogP 3.45 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCC(=O)O`
ZINC3860440	0.615	258.4 Da LogP 3.84 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCC(=O)O`
ZINC3861298	0.615	286.4 Da LogP 4.62 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCCC(=O)O`
ZINC5113062	0.615	272.4 Da LogP 4.23 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCCCCCCC(=O)O`
ZINC13283631	0.564	224.3 Da LogP 0.67 TPSA 55.0	✓ Ro5	✓ Clean	`C[N+](C)(C)CCOC(=O)/C=C/c1c[nH]cn1`
ZINC1572706	0.563	260.2 Da LogP -1.05 TPSA 132.8	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)NCCNC(=O)CCC(=O)O`
ZINC1703342	0.533	202.2 Da LogP 1.07 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCC(=O)CCCC(=O)O`
ZINC1728397	0.533	233.2 Da LogP -0.29 TPSA 115.1	✓ Ro5	✓ Clean	`O=C(O)CCN(CCC(=O)O)CCC(=O)O`
ZINC2508031	0.533	230.3 Da LogP 1.85 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCC(=O)CCCCC(=O)O`
ZINC2517013	0.533	250.2 Da LogP 0.89 TPSA 111.9	✓ Ro5	✓ Clean	`O=C(O)CCP(CCC(=O)O)CCC(=O)O`
ZINC1697439	0.529	219.5 Da LogP 1.79 TPSA 54.4	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)C(Cl)(Cl)Cl`
ZINC35465466	0.529	244.3 Da LogP 2.24 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCC(=O)CCC(=O)O`
ZINC39208104	0.529	262.2 Da LogP -0.20 TPSA 127.2	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)OCCOC(=O)CCC(=O)O`
ZINC329464921	0.512	235.3 Da LogP 0.73 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(CCc1cnc[nH]1)N1C[C@@H]2CC[C@H](C1)O2`
ZINC655315554	0.512	277.3 Da LogP 2.16 TPSA 49.0	✓ Ro5	✓ Clean	`O=C(CCc1cnc[nH]1)N1Cc2cc(F)c(F)cc2C1`
ZINC100473925	0.500	256.2 Da LogP -1.50 TPSA 132.8	✓ Ro5	✓ Clean	`O=C(O)/C=C\C(=O)NCCNC(=O)/C=C\C(=O)O`
ZINC137001224	0.500	212.0 Da LogP 1.41 TPSA 37.3	✓ Ro5	✓ Clean	`C/C(I)=C\C(=O)O`
ZINC145743383	0.500	266.2 Da LogP 0.77 TPSA 129.0	✓ Ro5	✓ Clean	`O=C(O)CCP(=O)(CCC(=O)O)CCC(=O)O`
ZINC1542984448	0.500	470.5 Da LogP 0.07 TPSA 148.4	✓ Ro5	✓ Clean	`O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O`
ZINC1586444	0.500	210.2 Da LogP -0.65 TPSA 108.7	✓ Ro5	✓ Clean	`O=C(O)CCS(=O)(=O)CCC(=O)O`
ZINC1679042	0.500	256.2 Da LogP -1.50 TPSA 132.8	✓ Ro5	✓ Clean	`O=C(O)/C=C/C(=O)NCCNC(=O)/C=C/C(=O)O`
ZINC1753095	0.500	238.3 Da LogP 1.40 TPSA 74.6	✓ Ro5	✓ Clean	`O=C(O)CCSCCSCCC(=O)O`
ZINC1911530830	0.500	212.0 Da LogP 1.41 TPSA 37.3	✓ Ro5	✓ Clean	`CC(I)=CC(=O)O`
ZINC19255983	0.500	205.2 Da LogP 1.08 TPSA 70.9	✓ Ro5	✓ Clean	`O=C(O)[C@@H](Cc1cnc[nH]1)n1cccc1`
ZINC19255986	0.500	205.2 Da LogP 1.08 TPSA 70.9	✓ Ro5	✓ Clean	`O=C(O)[C@H](Cc1cnc[nH]1)n1cccc1`
ZINC22028383	0.500	204.2 Da LogP -0.88 TPSA 98.7	✓ Ro5	✓ Clean	`O=C(O)CCNCCNCCC(=O)O`
ZINC22576322	0.500	348.4 Da LogP -0.51 TPSA 155.7	✓ Ro5	✓ Clean	`O=C(O)CCN(CCC(=O)O)CCN(CCC(=O)O)CCC(=O)O`
ZINC26897400	0.500	286.4 Da LogP 3.41 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCCC(=O)CCCCCCC(=O)O`
ZINC29405823	0.500	200.3 Da LogP 2.98 TPSA 28.7	✓ Ro5	✓ Clean	`c1ccc(CCCCc2cnc[nH]2)cc1`
ZINC3074813	0.500	258.3 Da LogP 2.63 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCC(=O)CCCCCC(=O)O`
ZINC329358154	0.500	223.3 Da LogP 1.29 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(CCc1cnc[nH]1)N1CCCCCO1`
ZINC33943644	0.500	212.0 Da LogP 1.41 TPSA 37.3	✓ Ro5	✓ Clean	`C/C(I)=C/C(=O)O`
ZINC34423725	0.500	342.5 Da LogP 4.97 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCC(=O)CCCCCCCCC(=O)O`
ZINC35977596	0.500	294.3 Da LogP 0.00 TPSA 111.5	✓ Ro5	✓ Clean	`O=C(O)CCOCCOCCOCCOCCC(=O)O`
ZINC38682833	0.500	286.3 Da LogP -0.61 TPSA 115.2	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)N1CCN(C(=O)CCC(=O)O)CC1`
ZINC39383060	0.500	206.2 Da LogP -0.03 TPSA 93.1	✓ Ro5	✓ Clean	`O=C(O)CCOCCOCCC(=O)O`
ZINC39427081	0.500	250.2 Da LogP -0.01 TPSA 102.3	✓ Ro5	✓ Clean	`O=C(O)CCOCCOCCOCCC(=O)O`
ZINC4181831	0.500	232.2 Da LogP -0.01 TPSA 129.0	✓ Ro5	✓ Clean	`O=C(O)CCC(=O)C(CC(=O)O)CC(=O)O`
ZINC4822898	0.500	272.3 Da LogP 3.02 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCCC(=O)CCCCCC(=O)O`
ZINC4822900	0.500	300.4 Da LogP 3.80 TPSA 91.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCCC(=O)CCCCCC(=O)O`
ZINC4866352	0.500	282.3 Da LogP -1.06 TPSA 115.2	✓ Ro5	✓ Clean	`O=C(O)/C=C/C(=O)N1CCN(C(=O)/C=C/C(=O)O)CC1`
ZINC71257127	0.500	426.5 Da LogP 0.05 TPSA 139.2	✓ Ro5	✓ Clean	`O=C(O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)O`
ZINC71257128	0.500	338.4 Da LogP 0.02 TPSA 120.8	✓ Ro5	✓ Clean	`O=C(O)CCOCCOCCOCCOCCOCCC(=O)O`
ZINC79016464	0.500	382.4 Da LogP 0.04 TPSA 130.0	✓ Ro5	✓ Clean	`O=C(O)CCOCCOCCOCCOCCOCCOCCC(=O)O`
ZINC8616656	0.500	256.2 Da LogP -1.50 TPSA 132.8	✓ Ro5	✓ Clean	`O=C(O)C=CC(=O)NCCNC(=O)C=CC(=O)O`
ZINC90623560	0.500	256.2 Da LogP -1.50 TPSA 132.8	✓ Ro5	✓ Clean	`O=C(O)/C=C\C(=O)NCCNC(=O)/C=C/C(=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.