Protein profile

KP13_03663

Multidrug resistance-like ATP-binding protein MdlB

Genome: KpKP13

Gene: AHE46005.1 mdlB Structure source: AlphaFold + ColabFold UniProt A0A0H3GP29

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Amino acids 592

Annotations 9

Features 41

PDB binders 3

Druggability 0.71

Overview

Basic information about this protein and its source genome.

Accession: KP13_03663
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46005.1 mdlB
Status: annotated
Amino acids: 592
Structure source: AlphaFold + ColabFold

7.6.2.2

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 (%): 54.321
Human E-value: 6.06e-22
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: CytoplasmicMembrane
ColabFold pLDDT: 90.91

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 0.71

Structure A0A0H3GP29

Pocket Pocket 7

P2Rank 0.219

Structure A0A0H3GP29

Pocket Pocket 1

ColabFold model

FPocket 0.519 · Pocket 1

P2Rank 0.151 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 111 / 4744 genomes with a hit

Normalized 0.023

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 8 GO

Enzyme Commission (EC)

7.6.2.2

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.
GO:0015421 Catalysis of the reaction: ATP + H2O + oligopeptide(out) = ADP + phosphate + oligopeptide(in).
GO:0008559 Catalysis of the reaction: ATP + H2O + xenobiotic(in) = ADP + phosphate + xenobiotic(out).

Sequence Features

Domain/signature hits from InterPro and related databases.

41 records

Show feature table

Start	End	DB	Term	Name
82	137	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
255	288	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
138	160	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
366	557	SMART	SM00382	AAA_5
366	557	InterPro	IPR003593	AAA+ ATPase domain
335	579	FunFam	G3DSA:3.40.50.300:FF:000834	Multidrug ABC transporter ATP-binding protein
25	50	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
138	161	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	24	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
61	83	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
26	310	ProSiteProfiles	PS50929	ABC transporter integral membrane type-1 fused domain profile.
26	310	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
477	491	ProSitePatterns	PS00211	ABC transporters family signature.
477	491	InterPro	IPR017871	ABC transporter-like, conserved site
165	185	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
162	166	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
186	254	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
167	185	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
335	579	Gene3D	G3DSA:3.40.50.300	-
335	579	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
12	325	SUPERFAMILY	SSF90123	ABC transporter transmembrane region
12	325	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily
5	327	FunFam	G3DSA:1.20.1560.10:FF:000023	Multidrug ABC transporter ATP-binding protein
62	81	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
28	571	PANTHER	PTHR24221	ATP-BINDING CASSETTE SUB-FAMILY B
28	571	InterPro	IPR039421	Type 1 protein exporter
357	505	Pfam	PF00005	ABC transporter
357	505	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
249	271	TMHMM	TMhelix	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.
4	327	Gene3D	G3DSA:1.20.1560.10	ABC transporter type 1, transmembrane domain
4	327	InterPro	IPR036640	ABC transporter type 1, transmembrane domain superfamily
341	574	ProSiteProfiles	PS50893	ATP-binding cassette, ABC transporter-type domain profile.
341	574	InterPro	IPR003439	ABC transporter-like, ATP-binding domain
289	592	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
27	295	Pfam	PF00664	ABC transporter transmembrane region
27	295	InterPro	IPR011527	ABC transporter type 1, transmembrane domain
24	46	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
25	318	CDD	cd18544	ABC_6TM_TmrA_like
336	576	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
336	576	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase

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_A0A0H3GP29	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03663	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
7				0.71
24				0.292

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	2.6	0.075
2	2.37	0.062
3	1.98	0.042
4	1.57	0.024
5	1.51	0.022

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				0.519
16				0.318
20				0.266

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	2.41	0.065
2	2.25	0.055
3	2.23	0.054
4	1.42	0.018
5	1.32	0.014

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.

53 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
AGS	4S0F	A3DCU1	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)…`
Z5G	7MET	A0A0B9X4I2	335.8 Da LogP 4.23 TPSA 66.4	✓ Ro5	✓ Clean	`c1cc(ccc1C(=O)Nc2c(c3c(s2)CCCC3)C(=O)O)Cl`

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
ZINC2922863	1.000	335.8 Da LogP 4.23 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(Cl)cc1`
ZINC20334905	0.974	349.8 Da LogP 4.62 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccc(Cl)cc1`
ZINC4899186	0.947	321.8 Da LogP 3.84 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccc(Cl)cc1`
ZINC12360002	0.810	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	0.810	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	0.810	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	0.810	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	0.810	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	0.810	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	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586019	0.810	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	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC8586021	0.810	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	0.810	427.2 Da LogP -1.75 TPSA 232.6	2 viol.	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=…`
ZINC78111	0.800	301.4 Da LogP 3.58 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccccc1`
ZINC127403	0.786	319.4 Da LogP 3.72 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(F)cc1`
ZINC188404	0.786	315.4 Da LogP 3.89 TPSA 66.4	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1`
ZINC2591233	0.786	334.8 Da LogP 3.63 TPSA 72.2	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCC2`
ZINC8387400	0.786	427.3 Da LogP 4.18 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(I)cc1`
ZINC210056	0.780	315.4 Da LogP 3.97 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCCC2)c1ccccc1`
ZINC1218717	0.767	362.9 Da LogP 4.41 TPSA 72.2	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCCCC2`
ZINC2158336	0.767	357.5 Da LogP 4.87 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1`
ZINC35587	0.767	348.9 Da LogP 4.02 TPSA 72.2	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCCC2`
ZINC4348733	0.767	348.9 Da LogP 3.89 TPSA 58.2	✓ Ro5	✓ Clean	`CNC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCC2`
ZINC125918	0.756	287.3 Da LogP 3.19 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccccc1`
ZINC124138	0.750	349.8 Da LogP 4.32 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCC2`
ZINC146439	0.744	320.8 Da LogP 3.24 TPSA 72.2	✓ Ro5	✓ Clean	`NC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCC2`
ZINC2157576	0.744	366.2 Da LogP 3.95 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccc(Br)cc1`
ZINC349870	0.744	305.3 Da LogP 3.33 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccc(F)cc1`
ZINC8387402	0.744	413.2 Da LogP 3.79 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCC2)c1ccc(I)cc1`
ZINC13518964	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC1532515	0.741	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	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC1842158	0.741	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	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](…`
ZINC2126310	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3201891	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H]…`
ZINC3201893	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3830180	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@H]1O[C@@H](COP(=O)(O)O)[C@@H](…`
ZINC3860156	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](…`
ZINC3977897	0.741	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	0.741	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	0.741	347.2 Da LogP -1.86 TPSA 186.1	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O…`
ZINC888095786	0.739	350.8 Da LogP 3.39 TPSA 78.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCNC2)c1ccc(Cl)cc1`
ZINC1200205	0.733	363.9 Da LogP 4.71 TPSA 55.4	✓ Ro5	✓ Clean	`COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCCC2`
ZINC227470	0.733	335.8 Da LogP 4.23 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccc(Cl)c1`
ZINC3148790	0.733	331.4 Da LogP 3.59 TPSA 75.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCCC3)cc1`
ZINC315655645	0.733	336.8 Da LogP 3.63 TPSA 79.3	✓ Ro5	✓ Clean	`O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1ccc(Cl)cn1`
ZINC4096224	0.729	346.2 Da LogP -1.90 TPSA 191.9	✓ Ro5	✓ Clean	`Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](N)(=O)O)[C@@…`
ZINC2483604	0.727	343.4 Da LogP 4.48 TPSA 66.4	✓ Ro5	✓ Clean	`CC(C)(C)c1ccc(C(=O)Nc2sc3c(c2C(=O)O)CCC3)cc1`

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.