Protein profile

KP13_02101

Penicillin-binding protein ampH

Genome: KpKP13

Gene: ampH AHE46101.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GK81

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Amino acids 368

Annotations 1

Features 7

PDB binders 1

Druggability 0.727

Overview

Basic information about this protein and its source genome.

Accession: KP13_02101
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: ampH AHE46101.1
Status: annotated
Amino acids: 368
Structure source: AlphaFold + ColabFold

GO:0004180 Catalysis of the hydrolysis of a single C-terminal amino acid residue from a polypeptide chain.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 30.303
Human E-value: 3.8e-16
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Periplasmic
ColabFold pLDDT: 94.84

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 0.727

Structure A0A0H3GK81

Pocket Pocket 2

P2Rank 0.6

Structure A0A0H3GK81

Pocket Pocket 1

ColabFold model

FPocket 0.621 · Pocket 3

P2Rank 0.634 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 108 / 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 GO

Gene Ontology (GO)

GO:0004180 Catalysis of the hydrolysis of a single C-terminal amino acid residue from a polypeptide chain.

Sequence Features

Domain/signature hits from InterPro and related databases.

7 records

Show feature table

Start	End	DB	Term	Name
28	339	Pfam	PF00144	Beta-lactamase
28	339	InterPro	IPR001466	Beta-lactamase-related
10	358	Gene3D	G3DSA:3.40.710.10	-
10	358	InterPro	IPR012338	Beta-lactamase/transpeptidase-like
29	346	PANTHER	PTHR22935	PENICILLIN-BINDING PROTEIN
15	349	SUPERFAMILY	SSF56601	beta-lactamase/transpeptidase-like
15	349	InterPro	IPR012338	Beta-lactamase/transpeptidase-like

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_A0A0H3GK81	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02101	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
2				0.727

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	6.77	0.345
2	3.25	0.113
3	2.8	0.086

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
3				0.621

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	5.68	0.275
2	3.43	0.123
3	2.5	0.069
4	2.35	0.061

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.

61 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
PTX	1RGY	P05193	294.2 Da LogP -0.67 TPSA 147.1	✓ Ro5	✓ Clean	`CO/N=C(/c1csc(n1)N)\C(=O)NCP(=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).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL891	Q48435	8.40	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]…`
CHEMBL158	Q48435	8.22	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N…`
CHEMBL6461	P05193	6.68	292.2 Da LogP -5.07 TPSA 118.4	✓ Ro5	✓ Clean	`C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S…`
CHEMBL333078	Q48435	6.52	270.3 Da LogP -0.74 TPSA 115.5	✓ Ro5	✓ Clean	`C[C@]1(/C=C\C#N)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=…`
CHEMBL122209	P05193	6.43	317.3 Da LogP -0.70 TPSA 118.0	✓ Ro5	✓ Clean	`CCOC(=O)/C=C\[C@@]1(C)[C@H](C(=O)O)N2C(=O)C[C@H…`
CHEMBL332565	P05193	6.39	350.4 Da LogP -3.98 TPSA 107.5	✓ Ro5	✓ Clean	`C[C@]1(/C=C\c2cncs2)[C@H](C(=O)[O-])N2C(=O)C[C@…`
TAZ	P05193	6.03	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)Cn…`
CHEMBL121924	P05193	6.00	344.3 Da LogP -4.04 TPSA 107.5	✓ Ro5	✓ Clean	`C[C@]1(/C=C\c2ccccn2)[C@H](C(=O)[O-])N2C(=O)C[C…`
BSF	Q84AD8	—	229.1 Da LogP -0.88 TPSA 86.6	✓ Ro5	✓ Clean	`B(CNS(=O)(=O)Cc1ccccc1)(O)O`
BSG	Q84AD8	—	273.1 Da LogP -1.18 TPSA 123.9	✓ Ro5	✓ Clean	`B(CNS(=O)(=O)Cc1ccc(cc1)C(=O)O)(O)O`

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
ZINC1483277	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC15848211	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(…`
ZINC16958002	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(…`
ZINC17214369	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc…`
ZINC21986197	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1…`
ZINC252430978	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n…`
ZINC256010240	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)…`
ZINC256010241	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N…`
ZINC256010242	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)…`
ZINC3781867	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(…`
ZINC3787060	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=…`
ZINC3830263	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(…`
ZINC3830264	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N…`
ZINC3830266	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@H]1[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(…`
ZINC3830593	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]…`
ZINC3830594	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1S…`
ZINC3830595	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@H]1…`
ZINC3831502	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(…`
ZINC3831504	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1…`
ZINC3875417	1.000	435.9 Da LogP 2.55 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]…`
ZINC4676362	1.000	435.4 Da LogP -1.17 TPSA 201.6	✓ Ro5	✓ Clean	`C[C@@H]1[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc…`
ZINC897245	1.000	300.3 Da LogP -1.52 TPSA 122.5	✓ Ro5	✓ Clean	`C[C@@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S…`
ZINC1530612	0.839	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@…`
ZINC2015281	0.839	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC3830690	0.839	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC3830691	0.839	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@…`
ZINC3830692	0.839	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC3978006	0.839	470.3 Da LogP 3.20 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C…`
ZINC1532344	0.800	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@@…`
ZINC3830843	0.800	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC3830844	0.800	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H…`
ZINC3830845	0.800	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC4102187	0.800	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC9230633	0.800	453.9 Da LogP 2.69 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@…`
ZINC3831241	0.790	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1S…`
ZINC3831242	0.790	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(…`
ZINC3831243	0.790	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC…`
ZINC3875439	0.790	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C…`
ZINC9212279	0.790	401.4 Da LogP 1.90 TPSA 112.7	✓ Ro5	✓ Clean	`Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@H]1SC…`
ZINC148820510	0.781	453.4 Da LogP -1.22 TPSA 201.6	✓ Ro5	✓ Clean	`CC(C)(O/N=C(/C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@…`
ZINC12503091	0.703	435.4 Da LogP -0.33 TPSA 205.1	✓ Ro5	✓ Clean	`C[C@H]1[C@H](/N=C(O)/C(=N/OC(C)(C)C(=O)O)c2csc(…`
ZINC1532902	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@@](O)(CC(=O)O)C(=O)O`
ZINC2018106	0.700	206.2 Da LogP -0.86 TPSA 132.1	✓ Ro5	✓ Clean	`O=C(O)CC[C@](O)(CC(=O)O)C(=O)O`
ZINC36411089	0.700	466.5 Da LogP 1.72 TPSA 111.5	✓ Ro5	✓ Clean	`C[C@]1(Cn2ccnn2)[C@H](C(=O)OC(c2ccccc2)c2ccccc2…`
ZINC141067446	0.685	315.3 Da LogP -2.09 TPSA 113.5	✓ Ro5	✓ Clean	`C[n+]1ccn(C[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@H]3…`
ZINC37465607	0.657	243.3 Da LogP 0.82 TPSA 83.5	✓ Ro5	✓ Clean	`CCNS(=O)(=O)Cc1ccc(C(=O)O)cc1`
ZINC3593496	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@@](O)(CC(=O)O)C(=O)O`
ZINC3593497	0.652	206.2 Da LogP -1.16 TPSA 121.1	✓ Ro5	✓ Clean	`COC(=O)C[C@](O)(CC(=O)O)C(=O)O`
ZINC38801770	0.644	215.2 Da LogP 0.25 TPSA 86.8	✓ Ro5	✓ Clean	`CO/N=C(\C(=O)OC)c1csc(N)n1`
ZINC1560410105	0.636	433.4 Da LogP -0.70 TPSA 201.6	✓ Ro5	✓ Clean	`CC1=C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=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.