Protein profile

KP13_01350

Pantothenate kinase

Genome: KpKP13

Gene: AHE46948.1 coaA Structure source: AlphaFold + ColabFold UniProt W8UTI4

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Amino acids 332

Annotations 6

Features 16

PDB binders 20

Druggability 0.907

Overview

Basic information about this protein and its source genome.

Accession: KP13_01350
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE46948.1 coaA
Status: annotated
Amino acids: 332
Structure source: AlphaFold + ColabFold

2.7.1.33

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator. GO:0015937 The chemical reactions and pathways resulting in the formation of coenzyme A, 3'-phosphoadenosine-(5')diphospho(4')pantatheine, an acyl carrier in many acylation and acyl-transfer reactions in which the intermediate is a thiol ester. GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule. GO:0004594 Catalysis of the reaction: ATP + pantothenate = ADP + D-4'-phosphopantothenate. GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 92.722
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 89.26

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 0.907

Structure W8UTI4

Pocket Pocket 8

P2Rank 0.977

Structure W8UTI4

Pocket Pocket 1

ColabFold model

FPocket 0.497 · Pocket 7

P2Rank 0.958 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 205 / 4744 genomes with a hit

Normalized 0.043

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 5 GO

Enzyme Commission (EC)

2.7.1.33

Gene Ontology (GO)

GO:0005524 Binding to ATP, adenosine 5'-triphosphate, a universally important coenzyme and enzyme regulator.
GO:0015937 The chemical reactions and pathways resulting in the formation of coenzyme A, 3'-phosphoadenosine-(5')diphospho(4')pantatheine, an acyl carrier in many acylation and acyl-transfer reactions in which the intermediate is a thiol ester.
GO:0016301 Catalysis of the transfer of a phosphate group, usually from ATP, to a substrate molecule.
GO:0004594 Catalysis of the reaction: ATP + pantothenate = ADP + D-4'-phosphopantothenate.
GO:0005737 The contents of a cell excluding the plasma membrane and nucleus, but including other subcellular structures.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
106	330	CDD	cd02025	PanK
106	330	InterPro	IPR004566	Pantothenate kinase
18	332	FunFam	G3DSA:3.40.50.300:FF:000242	Pantothenate kinase
14	332	Gene3D	G3DSA:3.40.50.300	-
14	332	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
26	331	SUPERFAMILY	SSF52540	P-loop containing nucleoside triphosphate hydrolases
26	331	InterPro	IPR027417	P-loop containing nucleoside triphosphate hydrolase
96	318	PANTHER	PTHR10285	URIDINE KINASE
1	332	Hamap	MF_00215	Pantothenate kinase [coaA].
1	332	InterPro	IPR004566	Pantothenate kinase
17	332	PIRSF	PIRSF000545	Pantothenate_kin
17	332	InterPro	IPR004566	Pantothenate kinase
25	332	NCBIfam	TIGR00554	type I pantothenate kinase
25	332	InterPro	IPR004566	Pantothenate kinase
106	260	Pfam	PF00485	Phosphoribulokinase / Uridine kinase family
106	260	InterPro	IPR006083	Phosphoribulokinase/uridine kinase

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_W8UTI4	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_01350	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
8				0.907
11				0.34

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	39.56	0.962
2	2.23	0.055
3	1.15	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
7				0.497
25				0.458
1				0.355

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	31.09	0.937
2	1.52	0.022
3	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.

70 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
0JR	4GI7	B5XYG3	309.4 Da LogP -0.42 TPSA 111.6	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H](C(=O)NCCC(=O)NCc1cccnc1)O`
ACP	2ZSE	P9WPA7	505.2 Da LogP -1.52 TPSA 269.9	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`
ANP	1ESN	P0A6I3	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)…`
COK	2GES	P9WPA7	843.7 Da LogP -1.22 TPSA 366.8	3 viol.	✓ Clean	`CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]…`
FLC	2ZS7	P9WPA7	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
GCP	3AF3	P9WPA7	521.2 Da LogP -2.22 TPSA 289.9	3 viol.	✓ Clean	`c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O…`
MV1	3AVQ	P9WPA7	344.5 Da LogP 1.74 TPSA 98.7	✓ Ro5	✓ Clean	`CCCCCCCCCNC(=O)CCNC(=O)[C@H](C(C)(C)CO)O`
MV2	3AVP	P9WPA7	205.3 Da LogP -1.14 TPSA 89.8	✓ Ro5	✓ Clean	`CC(C)(CO)[C@@H](C(=O)NCCCO)O`
PAU	1SQ5	P0A6I3	219.2 Da LogP -1.04 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O`
PAZ	2ZSA	P9WPA7	299.2 Da LogP -0.93 TPSA 153.4	✓ Ro5	✓ Clean	`CC(C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)O)O`
PN4	4F7W	B5XYG3	288.4 Da LogP 0.18 TPSA 98.7	✓ Ro5	✓ Clean	`CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O`
SH2	4NE2	B5XYG3	366.4 Da LogP -0.04 TPSA 117.1	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCc1ccc2c(c1)OCO2)O`
ZVS	4BFS	P9WPA7	468.5 Da LogP 4.64 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc…`
ZVT	4BFT	P9WPA7	434.9 Da LogP 4.27 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc…`
ZVU	4BFU	P9WPA7	438.5 Da LogP 4.76 TPSA 59.8	✓ Ro5	✓ Clean	`C[C@@H](c1nnc(n1C)SCc2ccc(cc2)F)NC(=O)c3ccccc3C…`
ZVV	4BFV	P9WPA7	464.5 Da LogP 4.80 TPSA 69.0	✓ Ro5	✓ Clean	`Cc1ccccc1OCCSc2nnc(n2C)[C@H](C)NC(=O)c3ccccc3C(…`
ZVW	4BFW	P9WPA7	562.6 Da LogP 6.29 TPSA 69.0	2 viol.	✓ Clean	`C[C@@H](c1nnc(n1Cc2ccc(cc2)F)SCCOc3ccc(cc3)F)NC…`
ZVX	4BFX	P9WPA7	436.5 Da LogP 3.89 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3c(ccc…`
ZVY	4BFY	P9WPA7	428.5 Da LogP 3.41 TPSA 89.7	✓ Ro5	✓ Clean	`c1ccnc(c1)N2CCN(CC2)Cc3cc(ccc3c4ccc(cc4)C#N)OCC…`
ZVZ	4BFZ	P9WPA7	441.5 Da LogP 3.07 TPSA 81.5	✓ Ro5	✓ Clean	`CNC(=O)COc1ccc(c(c1)CN2CCN(CC2)c3ccccn3)c4ccc(c…`

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
ZINC15001343	1.000	468.5 Da LogP 4.64 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(…`
ZINC15001346	1.000	468.5 Da LogP 4.64 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1ccccc1C(F)(F)F)c1nnc(SCCOc2ccc(F…`
ZINC5356858	1.000	219.2 Da LogP -1.04 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H](O)C(=O)NCCC(=O)O`
ZINC5356910	1.000	219.2 Da LogP -1.04 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O`
ZINC12244710	0.847	460.5 Da LogP 3.63 TPSA 87.5	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)N[C@@H](C)c1nnc(SCCOc2ccc(F)…`
ZINC12244711	0.847	460.5 Da LogP 3.63 TPSA 87.5	✓ Ro5	✓ Clean	`COc1cccc(OC)c1C(=O)N[C@H](C)c1nnc(SCCOc2ccc(F)c…`
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(=…`
ZINC2017228	0.800	233.3 Da LogP -0.65 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)O`
ZINC2018156	0.800	233.3 Da LogP -0.65 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H](O)C(=O)NCCCC(=O)O`
ZINC14887671	0.793	418.5 Da LogP 3.76 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccc(F)cc1)c1nnc(SCCOc2ccc(F)cc2…`
ZINC14887673	0.793	418.5 Da LogP 3.76 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1ccc(F)cc1)c1nnc(SCCOc2ccc(F)cc2)…`
ZINC14879221	0.786	358.4 Da LogP 3.44 TPSA 59.8	✓ Ro5	✓ Clean	`CCSc1nnc([C@@H](C)NC(=O)c2ccccc2C(F)(F)F)n1C`
ZINC14879222	0.786	358.4 Da LogP 3.44 TPSA 59.8	✓ Ro5	✓ Clean	`CCSc1nnc([C@H](C)NC(=O)c2ccccc2C(F)(F)F)n1C`
ZINC12039582	0.785	450.5 Da LogP 4.77 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cccc2ccccc12)c1nnc(SCCOc2ccc(F)…`
ZINC12039588	0.785	450.5 Da LogP 4.77 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cccc2ccccc12)c1nnc(SCCOc2ccc(F)c…`
ZINC4026897	0.750	261.3 Da LogP 0.13 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(CO)[C@H](O)C(=O)NCCCCCC(=O)O`
ZINC4026898	0.750	261.3 Da LogP 0.13 TPSA 106.9	✓ Ro5	✓ Clean	`CC(C)(CO)[C@@H](O)C(=O)NCCCCCC(=O)O`
ZINC12456633	0.746	401.5 Da LogP 3.01 TPSA 81.9	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccccn1)c1nnc(SCCOc2ccc(F)cc2)n1C`
ZINC12456636	0.746	401.5 Da LogP 3.01 TPSA 81.9	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1ccccn1)c1nnc(SCCOc2ccc(F)cc2)n1C`
ZINC14966460	0.742	406.5 Da LogP 3.68 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1cccs1)c1nnc(SCCOc2ccc(F)cc2)n1C`
ZINC14966464	0.742	406.5 Da LogP 3.68 TPSA 69.0	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1cccs1)c1nnc(SCCOc2ccc(F)cc2)n1C`
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…`
ZINC12509063	0.738	434.5 Da LogP 4.93 TPSA 59.8	✓ Ro5	✓ Clean	`Cc1ccccc1CSc1nnc([C@@H](C)NC(=O)c2ccccc2C(F)(F)…`
ZINC12509068	0.738	434.5 Da LogP 4.93 TPSA 59.8	✓ Ro5	✓ Clean	`Cc1ccccc1CSc1nnc([C@H](C)NC(=O)c2ccccc2C(F)(F)F…`
ZINC14998177	0.734	390.4 Da LogP 3.21 TPSA 82.2	✓ Ro5	✓ Clean	`C[C@@H](NC(=O)c1ccco1)c1nnc(SCCOc2ccc(F)cc2)n1C`
ZINC14998180	0.734	390.4 Da LogP 3.21 TPSA 82.2	✓ Ro5	✓ Clean	`C[C@H](NC(=O)c1ccco1)c1nnc(SCCOc2ccc(F)cc2)n1C`
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@@…`
ZINC2869137	0.727	430.5 Da LogP 3.62 TPSA 78.3	✓ Ro5	✓ Clean	`COc1ccc(OCCSc2nnc([C@H](C)NC(=O)c3ccccc3F)n2C)c…`

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.