Protein profile

KP13_04614

hypothetical protein

Genome: KpKP13

Gene: AHE44126.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GPG1

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Amino acids 352

Annotations 0

Features 16

PDB binders 4

Druggability 0.651

Overview

Basic information about this protein and its source genome.

Accession: KP13_04614
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44126.1
Status: annotated
Amino acids: 352
Structure source: AlphaFold + ColabFold

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Unknown
ColabFold pLDDT: 93.74

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 0.651

Structure A0A0H3GPG1

Pocket Pocket 1

P2Rank 0.734

Structure A0A0H3GPG1

Pocket Pocket 1

ColabFold model

FPocket 0.594 · Pocket 4

P2Rank 0.519 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 54 / 4744 genomes with a hit

Normalized 0.011

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

No GO or EC annotations are currently loaded for this protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
1	5	Phobius	SIGNAL_PEPTIDE_N_REGION	N-terminal region of a signal peptide.
25	352	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
3	345	PANTHER	PTHR30535	VITAMIN B12-BINDING PROTEIN
6	17	Phobius	SIGNAL_PEPTIDE_H_REGION	Hydrophobic region of a signal peptide.
45	298	Pfam	PF01497	Periplasmic binding protein
45	298	InterPro	IPR002491	ABC transporter periplasmic binding domain
26	325	SUPERFAMILY	SSF53807	Helical backbone metal receptor
1	24	SignalP_GRAM_NEGATIVE	SignalP-noTM	SignalP-noTM
191	350	Gene3D	G3DSA:3.40.50.1980	Nitrogenase molybdenum iron protein domain
19	331	CDD	cd01142	TroA_e
44	325	ProSiteProfiles	PS50983	Iron siderophore/cobalamin periplasmic-binding domain profile.
44	325	InterPro	IPR002491	ABC transporter periplasmic binding domain
1	24	Phobius	SIGNAL_PEPTIDE	Signal peptide region
18	24	Phobius	SIGNAL_PEPTIDE_C_REGION	C-terminal region of a signal peptide.
25	189	Gene3D	G3DSA:3.40.50.1980	Nitrogenase molybdenum iron protein domain
1	24	SignalP_GRAM_POSITIVE	SignalP-TM	SignalP-TM

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_A0A0H3GPG1	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_04614	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				0.651
22				0.572

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	11.53	0.614
2	2.43	0.066
3	1.16	0.009

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
4				0.594
3				0.571

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				7.36	0.385
2				1.5	0.021

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
EB4	2XUZ	P40409	669.6 Da LogP -0.74 TPSA 287.6	3 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)N[C@H]2COC(=O)[C@H](COC(=O…`
ECA	2XV1	P40409	573.6 Da LogP 2.71 TPSA 208.7	2 viol.	Alert	`c1cc(c(c(c1)O)O)C(=O)NCc2cc(cc(c2)CNC(=O)c3cccc…`
MOO	3PSH	P44206	159.9 Da LogP -2.62 TPSA 80.3	✓ Ro5	✓ Clean	`[O-][Mo](=O)(=O)[O-]`
WO4	3PSA	P44206	247.8 Da LogP -2.62 TPSA 80.3	✓ Ro5	✓ Clean	`[O-][W](=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
ZINC2383349849	0.647	259.3 Da LogP 1.73 TPSA 89.8	✓ Ro5	Alert	`O=C(NCc1ccccc1)c1ccc(O)c(O)c1O`
ZINC3202026	0.606	227.3 Da LogP 2.32 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1ccccc1O`
ZINC993877	0.600	413.3 Da LogP 4.85 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NCc1cccc(CNC(=O)c2ccccc2Cl)c1)c1ccccc1Cl`
ZINC192979762	0.591	323.4 Da LogP 2.27 TPSA 87.4	✓ Ro5	Alert	`O=C(NCc1cccc(Cn2ccnc2)c1)c1cccc(O)c1O`
ZINC1164932	0.583	372.5 Da LogP 4.16 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)NCc1cccc(CNC(=O)c2ccccc2C)c1`
ZINC6251758	0.583	380.4 Da LogP 3.82 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NCc1cccc(CNC(=O)c2ccccc2F)c1)c1ccccc1F`
ZINC193135116	0.581	283.3 Da LogP 1.68 TPSA 86.9	✓ Ro5	Alert	`O=C(NCc1ccn2ccnc2c1)c1cccc(O)c1O`
ZINC5943064	0.568	241.3 Da LogP 2.63 TPSA 49.3	✓ Ro5	✓ Clean	`Cc1cccc(C(=O)NCc2ccccc2)c1O`
ZINC28305	0.563	344.4 Da LogP 3.55 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1ccccc1C(=O)NCc1ccccc1`
ZINC192933303	0.561	294.3 Da LogP 2.58 TPSA 82.5	✓ Ro5	Alert	`O=C(NCc1nccc2ccccc12)c1cccc(O)c1O`
ZINC3937611	0.559	380.4 Da LogP 3.01 TPSA 139.1	1 viol.	Alert	`O=C(Nc1cccc(NC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O`
ZINC1772656721	0.558	233.2 Da LogP 0.60 TPSA 75.6	✓ Ro5	✓ Clean	`C=C1C(=O)OC[C@H]1NC(=O)c1ccccc1O`
ZINC160384541	0.556	207.2 Da LogP 1.40 TPSA 69.6	✓ Ro5	Alert	`C=C(C)CNC(=O)c1cccc(O)c1O`
ZINC163277449	0.556	205.2 Da LogP 0.85 TPSA 69.6	✓ Ro5	Alert	`CC#CCNC(=O)c1cccc(O)c1O`
ZINC1689462	0.541	277.3 Da LogP 3.48 TPSA 49.3	✓ Ro5	Alert	`O=C(NCc1ccccc1O)c1cccc2ccccc12`
ZINC20023716	0.541	228.3 Da LogP 1.72 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(NCc1ccncc1)c1ccccc1O`
ZINC7345745	0.541	245.3 Da LogP 2.46 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(NCc1ccc(F)cc1)c1ccccc1O`
ZINC5557697	0.538	241.3 Da LogP 2.63 TPSA 49.3	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)NCc2ccccc2)c(O)c1`
ZINC189337980	0.537	258.3 Da LogP 1.73 TPSA 82.5	✓ Ro5	Alert	`Cc1cnccc1CNC(=O)c1cccc(O)c1O`
ZINC193153005	0.537	278.7 Da LogP 2.08 TPSA 82.5	✓ Ro5	Alert	`O=C(NCc1ccc(Cl)cn1)c1cccc(O)c1O`
ZINC25422677	0.537	257.3 Da LogP 2.33 TPSA 58.6	✓ Ro5	✓ Clean	`COc1cccc(CNC(=O)c2ccccc2O)c1`
ZINC49992341	0.535	334.4 Da LogP 1.37 TPSA 95.5	✓ Ro5	✓ Clean	`CNS(=O)(=O)Cc1cccc(CNC(=O)c2ccccc2O)c1`
ZINC69352214	0.535	323.3 Da LogP 2.62 TPSA 67.8	✓ Ro5	✓ Clean	`COc1cc(CNC(=O)c2cccc(F)c2F)cc(OC)c1O`
ZINC78739079	0.535	331.4 Da LogP 2.66 TPSA 77.0	✓ Ro5	✓ Clean	`COc1cc(CNC(=O)c2cccc(C)c2O)cc(OC)c1OC`
ZINC365757940	0.532	323.4 Da LogP 2.43 TPSA 87.4	✓ Ro5	Alert	`Cn1ccnc1-c1cccc(CNC(=O)c2cccc(O)c2O)c1`
ZINC28394	0.528	261.3 Da LogP 3.77 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1cccc2ccccc12`
ZINC126249824	0.526	235.3 Da LogP 2.02 TPSA 69.6	✓ Ro5	Alert	`O=C(NCC1CCCC1)c1cccc(O)c1O`
ZINC224745008	0.526	243.3 Da LogP 2.03 TPSA 69.6	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1cc(O)ccc1O`
ZINC3346496	0.526	277.3 Da LogP 3.48 TPSA 49.3	✓ Ro5	✓ Clean	`O=C(NCc1ccccc1)c1cc2ccccc2cc1O`
ZINC72331769	0.526	265.2 Da LogP 3.03 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cc(F)cc(F)c1)c1ccccc1F`
ZINC2748404	0.525	434.4 Da LogP 3.36 TPSA 144.5	✓ Ro5	✓ Clean	`O=C(NCc1cccc(CNC(=O)c2ccccc2[N+](=O)[O-])c1)c1c…`
ZINC65553781	0.525	307.1 Da LogP 2.48 TPSA 62.2	✓ Ro5	✓ Clean	`O=C(NCc1ccncc1)c1cccc(Br)c1O`
ZINC9530774	0.525	257.3 Da LogP 2.33 TPSA 58.6	✓ Ro5	✓ Clean	`COc1cccc(C(=O)NCc2ccccc2)c1O`
ZINC193163770	0.524	269.3 Da LogP 2.00 TPSA 69.6	✓ Ro5	Alert	`O=C(NC1Cc2ccccc2C1)c1cccc(O)c1O`
ZINC193103082	0.523	286.3 Da LogP 2.04 TPSA 93.4	✓ Ro5	Alert	`N#Cc1ccc(F)c(CNC(=O)c2cccc(O)c2O)c1`
ZINC2473029	0.514	255.3 Da LogP 2.31 TPSA 66.4	✓ Ro5	✓ Clean	`O=C(O)c1ccccc1C(=O)NCc1ccccc1`
ZINC5601462	0.514	344.4 Da LogP 3.55 TPSA 58.2	✓ Ro5	✓ Clean	`O=C(NCc1cccc(CNC(=O)c2ccccc2)c1)c1ccccc1`
ZINC59031766	0.514	245.2 Da LogP 2.06 TPSA 89.8	✓ Ro5	Alert	`O=C(Nc1ccccc1O)c1cccc(O)c1O`
ZINC1114209	0.513	352.4 Da LogP 3.35 TPSA 84.5	✓ Ro5	✓ Clean	`Cc1occc1C(=O)NCc1cccc(CNC(=O)c2ccoc2C)c1`
ZINC163272943	0.513	274.3 Da LogP -0.49 TPSA 129.7	✓ Ro5	Alert	`NS(=O)(=O)CCCNC(=O)c1cccc(O)c1O`
ZINC5679315	0.513	280.2 Da LogP 3.92 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cccc(Cl)c1)c1ccccc1Cl`
ZINC72331437	0.513	281.7 Da LogP 3.55 TPSA 29.1	✓ Ro5	✓ Clean	`O=C(NCc1cc(F)cc(F)c1)c1ccccc1Cl`
ZINC126303233	0.512	263.3 Da LogP 2.13 TPSA 69.6	✓ Ro5	Alert	`O=C(NCCc1ccsc1)c1cccc(O)c1O`
ZINC999458	0.512	432.5 Da LogP 4.34 TPSA 76.7	✓ Ro5	✓ Clean	`CCOc1ccccc1C(=O)NCc1cccc(CNC(=O)c2ccccc2OCC)c1`
ZINC32914502	0.511	356.4 Da LogP 2.12 TPSA 109.5	✓ Ro5	✓ Clean	`NS(=O)(=O)c1cccc(CNC(=O)c2ccc3ccccc3c2O)c1`
ZINC95350477	0.511	329.4 Da LogP 3.34 TPSA 78.8	✓ Ro5	✓ Clean	`CC(C)(C)OCc1cccc(CNC(=O)c2ccc(O)cc2O)c1`
ZINC1114529	0.500	372.5 Da LogP 4.16 TPSA 58.2	✓ Ro5	✓ Clean	`Cc1ccccc1C(=O)NCc1ccc(CNC(=O)c2ccccc2C)cc1`
ZINC192999793	0.500	393.2 Da LogP 2.41 TPSA 98.7	✓ Ro5	Alert	`O=C(NCCCNC(=O)c1cccc(O)c1O)c1cccc(Br)c1`
ZINC47276225	0.500	326.4 Da LogP 2.15 TPSA 61.8	✓ Ro5	✓ Clean	`O=C(NCc1cccc(CN2CCOCC2)c1)c1ccccc1O`
ZINC7608826	0.500	257.3 Da LogP 2.33 TPSA 58.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)NCc2ccccc2)c(O)c1`

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.