Protein profile

KP13_05106

putative dioxygenase

Genome: KpKP13

Gene: AHE44224.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GTW7

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Amino acids 329

Annotations 2

Features 10

PDB binders 28

Druggability 0.663

Overview

Basic information about this protein and its source genome.

Accession: KP13_05106
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE44224.1
Status: annotated
Amino acids: 329
Structure source: AlphaFold + ColabFold

GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate. GO:0046872 Binding to a metal ion.

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: Cytoplasmic
ColabFold pLDDT: 89.89

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 0.663

Structure A0A0H3GTW7

Pocket Pocket 1

P2Rank 0.947

Structure A0A0H3GTW7

Pocket Pocket 1

ColabFold model

FPocket 0.748 · Pocket 20

P2Rank 0.954 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 14 / 4744 genomes with a hit

Normalized 0.003

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 GO

Gene Ontology (GO)

GO:0051213 Catalysis of the incorporation of both atoms of molecular oxygen (O2) into the substrate.
GO:0046872 Binding to a metal ion.

Sequence Features

Domain/signature hits from InterPro and related databases.

10 records

Show feature table

Start	End	DB	Term	Name
31	326	SUPERFAMILY	SSF51197	Clavaminate synthase-like
24	328	Gene3D	G3DSA:2.60.120.330	-
24	328	InterPro	IPR027443	Isopenicillin N synthase-like superfamily
185	296	ProSiteProfiles	PS51471	Fe(2+) 2-oxoglutarate dioxygenase domain profile.
185	296	InterPro	IPR005123	Oxoglutarate/iron-dependent dioxygenase
35	129	Pfam	PF14226	non-haem dioxygenase in morphine synthesis N-terminal
35	129	InterPro	IPR026992	Non-haem dioxygenase N-terminal domain
30	305	PANTHER	PTHR10209	OXIDOREDUCTASE, 2OG-FE II OXYGENASE FAMILY PROTEIN
191	295	Pfam	PF03171	2OG-Fe(II) oxygenase superfamily
191	295	InterPro	IPR044861	Isopenicillin N synthase-like, Fe(2+) 2OG dioxygenase domain

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_A0A0H3GTW7	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_05106	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				0.663
4				0.462
18				0.113
3				0.0

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	40.32	0.947
2	3.93	0.126
3	3.03	0.08
4	1.47	0.017
5	1.03	0.006

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
20				0.748
2				0.547

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	28.58	0.926
2	1.75	0.032
3	1.73	0.031
4	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.

78 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
ACC	1QIQ	P05326	382.5 Da LogP -1.80 TPSA 160.4	1 viol.	✓ Clean	`CSC[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
ACV	1BK0	P05326	363.4 Da LogP -0.79 TPSA 158.8	1 viol.	✓ Clean	`CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H…`
ACW	2IVI	P05326	375.4 Da LogP -0.65 TPSA 158.8	1 viol.	✓ Clean	`CC1(CC1)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C…`
AKG	5C3P	Q7RYZ9	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
ASV	2WO7	P05326	347.4 Da LogP -1.26 TPSA 158.8	1 viol.	✓ Clean	`C=C[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
BCV	2IVJ	P05326	361.4 Da LogP -1.04 TPSA 158.8	1 viol.	✓ Clean	`C1CC1[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H…`
FYU	5C3S	Q7RYZ9	140.1 Da LogP -1.12 TPSA 82.8	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1)C=O`
HCV	3ZKU	P05326	377.5 Da LogP -0.40 TPSA 158.8	1 viol.	✓ Clean	`CC(C)[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@…`
HMU	5C3R	Q7RYZ9	142.1 Da LogP -1.44 TPSA 86.0	✓ Ro5	✓ Clean	`C1=C(C(=O)NC(=O)N1)CO`
HYO	6TTM	Q6EZB3	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)c3ccccc3`
IAC	6KUN	Q01IX6	175.2 Da LogP 1.79 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CC(=O)O`
IP1	6Y0P	P05326	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@…`
KKA	4BB3	P05326	278.3 Da LogP -0.54 TPSA 129.7	✓ Ro5	✓ Clean	`C(C[C@@H](C(=O)O)N)CC(=O)N[C@@H](CCS)C(=O)O`
M11	2VCM	P05326	378.4 Da LogP 0.02 TPSA 156.0	✓ Ro5	✓ Clean	`CC(C)[C@H](C(=O)O)OC(=O)[C@H]([C@H](C)S)NC(=O)C…`
M2W	3ZOI	P05326	379.4 Da LogP -1.41 TPSA 168.0	1 viol.	✓ Clean	`C[C@@H]([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C…`
M8F	2Y60	P05326	395.5 Da LogP -0.69 TPSA 158.8	1 viol.	✓ Clean	`CSCC[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H]…`
M9F	2Y6F	P05326	395.5 Da LogP -0.70 TPSA 158.8	1 viol.	✓ Clean	`CC([C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
OGA	6TTM	Q6EZB3	147.1 Da LogP -1.73 TPSA 103.7	✓ Ro5	✓ Clean	`C(C(=O)O)NC(=O)C(=O)O`
OXY	6ZAP	P05326	32.0 Da LogP 0.07 TPSA 34.1	✓ Ro5	✓ Clean	`O=O`
TDR	5C3Q	Q7RYZ9	126.1 Da LogP -0.63 TPSA 65.7	✓ Ro5	✓ Clean	`CC1=CNC(=O)NC1=O`
V10	2VBD	P05326	382.5 Da LogP -0.66 TPSA 156.0	✓ Ro5	✓ Clean	`CSC[C@@H](C(=O)O)OC(=O)[C@H](CS)NC(=O)CCC[C@@H]…`
VB1	2VBP	P05326	349.4 Da LogP -1.04 TPSA 158.8	1 viol.	✓ Clean	`CC[C@@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](…`
VVO	6ZAK	P05326	66.9 Da LogP -0.12 TPSA 17.1	✓ Ro5	✓ Clean	`O=[V+2]`
W2X	2VE1	P05326	392.4 Da LogP -0.88 TPSA 176.2	1 viol.	✓ Clean	`C[C@H](CO)[C@H](C(=O)O)OC(=O)[C@H](C(=C)S)NC(=O…`
W6X	6ZAM	P05326	112.1 Da LogP 1.14 TPSA 17.1	✓ Ro5	✓ Clean	`CC(=O)C(F)(F)F`
W6Z	6ZAM	P05326	130.1 Da LogP 0.25 TPSA 40.5	✓ Ro5	✓ Clean	`CC(C(F)(F)F)(O)O`
WT4	3ZKY	P05326	395.5 Da LogP -0.69 TPSA 158.8	1 viol.	✓ Clean	`CSC[C@H](C(=O)O)NC(=O)[C@H](CCS)NC(=O)CCC[C@@H]…`
YT3	6XJJ	B8M9K5	88.9 Da LogP -0.00 TPSA 0.0	✓ Ro5	✓ Clean	`[Y+3]`

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
ZINC100009278	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](CO)c1cccc…`
ZINC100009280	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc…`
ZINC100016634	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)…`
ZINC100016638	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2`
ZINC100042072	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2`
ZINC100042076	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2`
ZINC100068360	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@H](CO)c1cccc…`
ZINC100271918	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccc…`
ZINC12358661	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2`
ZINC12503745	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(…`
ZINC1704128	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O…`
ZINC3873037	1.000	363.4 Da LogP -0.79 TPSA 158.8	1 viol.	✓ Clean	`CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(=…`
ZINC4096831	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=…`
ZINC4097194	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@@H](N)C(=O)O)C(…`
ZINC4995219	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=O…`
ZINC4995221	1.000	359.4 Da LogP -0.80 TPSA 150.0	✓ Ro5	✓ Clean	`CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(=O)O)C(=…`
ZINC56	1.000	289.4 Da LogP 1.93 TPSA 49.8	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2`
ZINC263615759	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@H](C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)c1c…`
ZINC263615760	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@@H](C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C)c1…`
ZINC263615761	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@H](C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C)c1cc…`
ZINC263615762	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@@H](C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N2C)c1c…`
ZINC57476742	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@H](C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1`
ZINC57476743	0.810	287.4 Da LogP 3.35 TPSA 29.5	✓ Ro5	✓ Clean	`CC[C@@H](C(=O)OC1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1`
ZINC100524246	0.795	317.4 Da LogP 2.71 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)N1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc…`
ZINC103575717	0.795	317.4 Da LogP 2.71 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)N1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@@H](CO)c1…`
ZINC103575723	0.795	317.4 Da LogP 2.71 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)N1[C@H]2CC[C@@H]1C[C@H](OC(=O)[C@H](CO)c1c…`
ZINC106372492	0.795	317.4 Da LogP 2.71 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)N1[C@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1…`
ZINC1532617	0.767	203.2 Da LogP 1.36 TPSA 70.2	✓ Ro5	✓ Clean	`O=C(O)C(=O)Cc1c[nH]c2ccccc12`
ZINC100068378	0.756	305.4 Da LogP 0.90 TPSA 70.0	✓ Ro5	✓ Clean	`CN1[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]…`
ZINC136477609	0.756	305.4 Da LogP 0.90 TPSA 70.0	✓ Ro5	✓ Clean	`CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]…`
ZINC137635426	0.756	305.4 Da LogP 0.90 TPSA 70.0	✓ Ro5	✓ Clean	`CN1[C@H]2C[C@H](O)[C@@H]1C[C@H](OC(=O)[C@@H](CO…`
ZINC2112569	0.756	305.4 Da LogP 0.90 TPSA 70.0	✓ Ro5	✓ Clean	`CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]…`
ZINC226772544	0.756	305.4 Da LogP 0.90 TPSA 70.0	✓ Ro5	✓ Clean	`CN1[C@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H…`
ZINC239235809	0.756	305.4 Da LogP 0.90 TPSA 70.0	✓ Ro5	✓ Clean	`CN1[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]…`
ZINC239235810	0.756	305.4 Da LogP 0.90 TPSA 70.0	✓ Ro5	✓ Clean	`CN1[C@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H…`
ZINC3197739	0.756	305.4 Da LogP 0.90 TPSA 70.0	✓ Ro5	✓ Clean	`CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]…`
ZINC488597	0.756	305.4 Da LogP 0.90 TPSA 70.0	✓ Ro5	✓ Clean	`CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H…`
ZINC519756	0.756	305.4 Da LogP 0.90 TPSA 70.0	✓ Ro5	✓ Clean	`CN1[C@H]2C[C@H](O)[C@@H]1C[C@H](OC(=O)[C@H](CO)…`
ZINC5525710	0.756	305.4 Da LogP 0.90 TPSA 70.0	✓ Ro5	✓ Clean	`CN1[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H…`
ZINC5525712	0.756	305.4 Da LogP 0.90 TPSA 70.0	✓ Ro5	✓ Clean	`CN1[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H…`
ZINC72986175	0.756	305.4 Da LogP 0.90 TPSA 70.0	✓ Ro5	✓ Clean	`CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](OC(=O)[C@H](CO)…`
ZINC900433	0.756	305.4 Da LogP 0.90 TPSA 70.0	✓ Ro5	✓ Clean	`CN1[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@…`
ZINC100011789	0.732	335.4 Da LogP 3.99 TPSA 29.5	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(c1ccccc1)c1ccc…`
ZINC100061824	0.732	335.4 Da LogP 3.99 TPSA 29.5	✓ Ro5	✓ Clean	`CN1[C@@H]2CC[C@@H]1CC(OC(=O)C(c1ccccc1)c1ccccc1…`
ZINC100061828	0.732	335.4 Da LogP 3.99 TPSA 29.5	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@H]1CC(OC(=O)C(c1ccccc1)c1ccccc1)C2`
ZINC1315	0.732	335.4 Da LogP 3.99 TPSA 29.5	✓ Ro5	✓ Clean	`CN1[C@H]2CC[C@@H]1CC(OC(=O)C(c1ccccc1)c1ccccc1)…`
ZINC100112106	0.723	331.5 Da LogP 3.10 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)N1[C@@H]2CCC[C@@H]1CC(OC(=O)[C@@H](CO)c1cc…`
ZINC100112107	0.723	331.5 Da LogP 3.10 TPSA 49.8	✓ Ro5	✓ Clean	`CC(C)N1[C@@H]2CCC[C@@H]1CC(OC(=O)[C@H](CO)c1ccc…`
ZINC2382315817	0.723	345.4 Da LogP 2.89 TPSA 55.8	✓ Ro5	✓ Clean	`CCC(=O)OC[C@H](C(=O)O[C@H]1C[C@@H]2CC[C@H](C1)N…`
ZINC2382315818	0.723	345.4 Da LogP 2.89 TPSA 55.8	✓ Ro5	✓ Clean	`CCC(=O)OC[C@@H](C(=O)O[C@H]1C[C@@H]2CC[C@H](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.