Target Pathogen

Overview

Basic information about this protein and its source genome.

Accession: KP13_17736
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: ANJ86626.1
Status: annotated
Amino acids: 256
Structure source: AlphaFold + ColabFold

EC

3.5.1.3

GO

GO:0006807 OBSOLETE. The chemical reactions and pathways involving organic or inorganic compounds that contain nitrogen. GO:0106008 Catalysis of the reaction: 2-oxoglutaramate + H2O = 2-oxoglutarate + NH3. GO:0050152 Catalysis of the reaction: a monoamide of a dicarboxylic acid + H2O = a dicarboxylate + NH4+. Substrates include 2-oxosuccinamate and 2-oxoglutaramate, which get converted to oxaloacetate and 2-oxoglutarate, respectively.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.833
Human E-value: 3.22e-07
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 97.49

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 0.886

Structure A0A0H3GJU8

Pocket Pocket 1

P2Rank 0.545

Structure A0A0H3GJU8

Pocket Pocket 1

ColabFold model

FPocket 0.681 · Pocket 1

P2Rank 0.468 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 101 / 4744 genomes with a hit

Normalized 0.021

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

1

3.5.1.3

Gene Ontology (GO)

3

GO:0006807 OBSOLETE. The chemical reactions and pathways involving organic or inorganic compounds that contain nitrogen.
GO:0106008 Catalysis of the reaction: 2-oxoglutaramate + H2O = 2-oxoglutarate + NH3.
GO:0050152 Catalysis of the reaction: a monoamide of a dicarboxylic acid + H2O = a dicarboxylate + NH4+. Substrates include 2-oxosuccinamate and 2-oxoglutaramate, which get converted to oxaloacetate and 2-oxoglutarate, respectively.

Sequence Features

Domain/signature hits from InterPro and related databases.

13 records

Show feature table

Start	End	DB	Term	Name
2	249	SUPERFAMILY	SSF56317	Carbon-nitrogen hydrolase
2	249	InterPro	IPR036526	Carbon-nitrogen hydrolase superfamily
2	256	FunFam	G3DSA:3.60.110.10:FF:000004	Carbon-nitrogen hydrolase
1	255	PANTHER	PTHR47799	OMEGA-AMIDASE YAFV
4	254	CDD	cd07575	Xc-1258_like
6	241	Pfam	PF00795	Carbon-nitrogen hydrolase
6	241	InterPro	IPR003010	Carbon-nitrogen hydrolase
3	256	Gene3D	G3DSA:3.60.110.10	-
3	256	InterPro	IPR036526	Carbon-nitrogen hydrolase superfamily
4	234	ProSiteProfiles	PS50263	Carbon-nitrogen hydrolase domain profile.
4	234	InterPro	IPR003010	Carbon-nitrogen hydrolase
137	157	ProSitePatterns	PS01227	Uncharacterized protein family UPF0012 signature.
137	157	InterPro	IPR001110	Uncharacterised protein family UPF0012, conserved site

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_A0A0H3GJU8	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_17736	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				0.886

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				6.93	0.358
2				3.85	0.15

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				0.681

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				7.92	0.42
2				1.14	0.009

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.

30 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
AKG	4HG3	P47016	146.1 Da LogP -0.50 TPSA 91.7	✓ Ro5	✓ Clean	`C(CC(=O)O)C(=O)C(=O)O`
CAC	4H5U	P47016	137.0 Da LogP -0.52 TPSA 40.1	✓ Ro5	✓ Clean	`C[As](=O)(C)[O-]`
EMC	1EMS	O76463	229.7 Da LogP 0.97 TPSA 0.0	✓ Ro5	✓ Clean	`CC[Hg+]`
KGT	4HGD	P47016	306.3 Da LogP -1.96 TPSA 149.9	✓ Ro5	✓ Clean	`C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)C(=O)O`
OAA	4HG5	P47016	131.1 Da LogP -2.22 TPSA 94.5	✓ Ro5	✓ Clean	`C(C(=O)C(=O)O)C(=O)[O-]`
P6W	6YPA	O58376	130.1 Da LogP -0.87 TPSA 86.2	✓ Ro5	✓ Clean	`C(CC(=O)N)CC(=O)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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
DWT	Q9NQR4	8.58	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`

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
ZINC116475206	0.769	284.4 Da LogP 3.42 TPSA 86.2	✓ Ro5	✓ Clean	`NC(=O)CCCCCCCCCCCCCCC(N)=O`
ZINC1587906	0.769	200.3 Da LogP 1.08 TPSA 86.2	✓ Ro5	✓ Clean	`NC(=O)CCCCCCCCC(N)=O`
ZINC71771467	0.769	256.4 Da LogP 2.64 TPSA 86.2	✓ Ro5	✓ Clean	`NC(=O)CCCCCCCCCCCCC(N)=O`
ZINC4899752	0.649	235.3 Da LogP -2.44 TPSA 121.5	✓ Ro5	✓ Clean	`NCC(=O)N[C@@H](CS)C(=O)NCC(=O)O`
ZINC13545198	0.639	220.2 Da LogP -1.38 TPSA 95.5	✓ Ro5	✓ Clean	`CC(=O)N[C@@H](CS)C(=O)NCC(=O)O`
ZINC3830891	0.634	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O`
ZINC3830892	0.634	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`N[C@@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O`
ZINC3830893	0.634	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O`
ZINC3830894	0.634	307.3 Da LogP -2.21 TPSA 158.8	1 viol.	✓ Clean	`N[C@H](CCC(=O)N[C@H](CS)C(=O)NCC(=O)O)C(=O)O`
ZINC13549503	0.591	321.4 Da LogP -2.12 TPSA 147.8	✓ Ro5	✓ Clean	`COC(=O)[C@@H](N)CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O`
ZINC1693895	0.556	227.4 Da LogP 4.17 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCC(N)=O`
ZINC2170606	0.556	213.4 Da LogP 3.78 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCC(N)=O`
ZINC44630074	0.556	217.4 Da LogP 2.91 TPSA 43.1	✓ Ro5	✓ Clean	`NC(=O)CCCCCCCCCCS`
ZINC86040350	0.556	241.4 Da LogP 4.56 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCC(N)=O`
ZINC8689949	0.556	255.4 Da LogP 4.95 TPSA 43.1	✓ Ro5	✓ Clean	`CCCCCCCCCCCCCCCC(N)=O`
ZINC95910974	0.556	287.5 Da LogP 4.86 TPSA 43.1	✓ Ro5	✓ Clean	`NC(=O)CCCCCCCCCCCCCCCS`
ZINC220133900	0.538	398.3 Da LogP 3.77 TPSA 85.1	✓ Ro5	✓ Clean	`Cc1nc2nc(-c3cccnc3)nn2cc1C(=O)Nc1cccc(C(F)(F)F)…`
ZINC20148987	0.532	414.4 Da LogP 4.50 TPSA 97.1	✓ Ro5	✓ Clean	`Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1cncc(C(N)…`
ZINC1640977	0.529	230.3 Da LogP -2.09 TPSA 132.5	✓ Ro5	✓ Clean	`NC(=O)CCN(CCC(N)=O)CCC(N)=O`
ZINC9306398	0.512	398.3 Da LogP 3.77 TPSA 85.1	✓ Ro5	✓ Clean	`Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cnc2nc(-c3cccnc3)…`
ZINC5828410	0.511	306.3 Da LogP -2.81 TPSA 164.6	1 viol.	✓ Clean	`NC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)O`
ZINC5049572	0.507	336.3 Da LogP 4.22 TPSA 58.2	✓ Ro5	✓ Clean	`CC(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1C`
ZINC1688613	0.500	263.2 Da LogP -1.02 TPSA 146.3	✓ Ro5	✓ Clean	`NC(=O)CCP(=O)(CCC(N)=O)CCC(N)=O`

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.

KP13_17736

Overview

Target profile

Selected Druggability evidence

Sequence

Functional Annotations

Enzyme Commission (EC)

Gene Ontology (GO)

Sequence Features

3D Structure

Structural evidence

Pockets (FPOCKET)

Pockets (P2RANK)

Pockets (FPOCKET)

Pockets (P2RANK)

Ligand evidence