Protein profile

KP13_04828

yersiniabactin-iron ABC transporter

Genome: KpKP13

Gene: AHE43795.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GV18

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Amino acids 600

Annotations 6

Features 44

PDB binders 4

Druggability 0.764

Overview

Basic information about this protein and its source genome.

Accession: KP13_04828
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE43795.1
Status: annotated
Amino acids: 600
Structure source: AlphaFold + ColabFold

GO:0016887 Catalysis of the reaction: ATP + H2O = ADP + H+ phosphate. ATP hydrolysis is used in some reactions as an energy source, for example to catalyze a reaction or drive transport against a concentration gradient. GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it. GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other. GO:0140359 Primary active transporter characterized by two nucleotide-binding domains and two transmembrane domains. Uses the energy generated from ATP hydrolysis to drive the transport of a substance across a membrane. GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 56.164
Human E-value: 2.02e-19
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 87.49

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 0.764

Structure A0A0H3GV18

Pocket Pocket 2

P2Rank 0.216

Structure A0A0H3GV18

Pocket Pocket 1

ColabFold model

FPocket 0.47 · Pocket 5

P2Rank 0.242 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 7 / 4744 genomes with a hit

Normalized 0.001

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

6 GO

Gene Ontology (GO)

GO:0016887 Catalysis of the reaction: ATP + H2O = ADP + H+ phosphate. ATP hydrolysis is used in some reactions as an energy source, for example to catalyze a reaction or drive transport against a concentration gradient.
GO:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.
GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0055085 The process in which a solute is transported across a lipid bilayer, from one side of a membrane to the other.
GO:0140359 Primary active transporter characterized by two nucleotide-binding domains and two transmembrane domains. Uses the energy generated from ATP hydrolysis to drive the transport of a substance across a membrane.
GO:0005886 The membrane surrounding a cell that separates the cell from its external environment. It consists of a phospholipid bilayer and associated proteins.

Sequence Features

Domain/signature hits from InterPro and related databases.

44 records

Show feature table

Start	End	DB	Term	Name
271	281	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
29	51	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
342	578	ProSiteProfiles	PS50893	ATP-binding cassette, ABC transporter-type domain profile.
342	578	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
481	495	ProSitePatterns	PS00211	ABC transporters family signature.
481	495	InterPro	IPR017871	ABC transporter-like, conserved site
81	143	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
42	577	PANTHER	PTHR24222	ABC TRANSPORTER B FAMILY
42	577	InterPro	IPR039421	Type 1 protein exporter
369	563	SMART	SM00382	AAA_5
369	563	InterPro	IPR003593	AAA+ ATPase domain
64	319	CDD	cd07346	ABC_6TM_exporters
337	579	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
337	579	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
333	586	FunFam	G3DSA:3.40.50.300:FF:000221	Multidrug ABC transporter ATP-binding protein
166	184	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
168	184	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
282	305	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
28	311	ProSiteProfiles	PS50929	ABC transporter integral membrane type-1 fused domain profile.
28	311	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
1	26	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
61	80	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
62	80	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
360	509	Pfam	PF00005	ABC transporter
360	509	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
249	270	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
51	61	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
333	587	Gene3D	G3DSA:3.40.50.300	-
333	587	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
144	162	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
185	248	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
16	331	SUPERFAMILY	SSF90123	ABC transporter transmembrane region
16	331	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily
14	328	FunFam	G3DSA:1.20.1560.10:FF:000106	Yersiniabactin ABC transporter ATP-binding/permease protein YbtP
306	600	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
163	167	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
14	328	Gene3D	G3DSA:1.20.1560.10	ABC transporter type 1, transmembrane domain
14	328	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily
27	50	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
68	276	Pfam	PF00664	ABC transporter transmembrane region
68	276	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
251	273	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
143	162	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
283	305	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.

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_A0A0H3GV18	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04828	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				0.764
5				0.358
10				0.238

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	3.19	0.109
2	2.92	0.093
3	1.94	0.04
4	1.72	0.03
5	1.55	0.023

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				0.47

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	3.38	0.121
2	3.0	0.098
3	2.47	0.068
4	2.15	0.05
5	1.47	0.02

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.

54 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
0SA	4F4C	P34712	512.7 Da LogP -0.13 TPSA 169.3	3 viol.	✓ Clean	`CCCCCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)…`
AGS	6QUZ	Q9WYC4	523.2 Da LogP -1.51 TPSA 262.1	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP	3B60	P63359	506.2 Da LogP -2.06 TPSA 281.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
O34	6P6J	Q1RAG2	481.7 Da LogP 2.66 TPSA 114.5	✓ Ro5	✓ Clean	`C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CS[C@@H](N…`

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
ZINC100053481	1.000	484.6 Da LogP -0.91 TPSA 169.3	2 viol.	✓ Clean	`CCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H…`
ZINC100057932	1.000	498.6 Da LogP -0.52 TPSA 169.3	2 viol.	✓ Clean	`CCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@…`
ZINC100058001	1.000	470.6 Da LogP -1.30 TPSA 169.3	2 viol.	✓ Clean	`CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](…`
ZINC100796989	1.000	484.6 Da LogP -0.91 TPSA 169.3	2 viol.	✓ Clean	`CCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H]…`
ZINC14114498	1.000	498.6 Da LogP -0.52 TPSA 169.3	2 viol.	✓ Clean	`CCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H…`
ZINC12360002	0.855	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	0.855	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	0.855	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	0.855	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	0.855	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	0.855	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	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.855	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	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.855	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	0.855	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC13518964	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.782	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	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@H](O…`
ZINC2046931	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O…`
ZINC4806442	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC8613167	0.782	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC4096224	0.768	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC12503850	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141161066	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC141163786	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OS(=O)…`
ZINC4228246	0.763	427.3 Da LogP -2.04 TPSA 229.4	1 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O…`
ZINC105372833	0.750	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC105372837	0.750	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@H](O…`
ZINC17107643	0.750	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC204538551	0.750	345.3 Da LogP -1.93 TPSA 197.6	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(N)(N)=O)[C@@H](…`
ZINC31475423	0.738	434.3 Da LogP -2.99 TPSA 238.4	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)OC(=O)…`
ZINC100056955	0.732	322.5 Da LogP 1.27 TPSA 90.2	✓ Ro5	✓ Clean	`CCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@…`
ZINC100056957	0.732	336.5 Da LogP 1.66 TPSA 90.2	✓ Ro5	✓ Clean	`CCCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C…`
ZINC100759478	0.732	308.4 Da LogP 0.88 TPSA 90.2	✓ Ro5	✓ Clean	`CCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H…`
ZINC101659921	0.732	308.4 Da LogP 0.88 TPSA 90.2	✓ Ro5	✓ Clean	`CCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]…`
ZINC6845558	0.732	308.4 Da LogP 0.88 TPSA 90.2	✓ Ro5	✓ Clean	`CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H…`
ZINC76945567	0.732	308.4 Da LogP 0.88 TPSA 90.2	✓ Ro5	✓ Clean	`CCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@…`
ZINC77293255	0.732	294.4 Da LogP 0.49 TPSA 90.2	✓ Ro5	✓ Clean	`CCCCCCCS[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H…`
ZINC77293258	0.732	294.4 Da LogP 0.49 TPSA 90.2	✓ Ro5	✓ Clean	`CCCCCCCS[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@…`
ZINC77293261	0.732	294.4 Da LogP 0.49 TPSA 90.2	✓ Ro5	✓ Clean	`CCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H…`
ZINC85479681	0.732	308.4 Da LogP 0.88 TPSA 90.2	✓ Ro5	✓ Clean	`CCCCCCCCS[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]…`
ZINC97943321	0.732	308.4 Da LogP 0.88 TPSA 90.2	✓ Ro5	✓ Clean	`CCCCCCCCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H…`

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.