Protein profile

PA2300

chitinase

Genome: NC_002516.2

Gene: chiC PA2300 Structure source: AlphaFold UniProt Q9I1H5

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Amino acids 483

Annotations 7

Features 28

PDB binders 1

Druggability 0.625

Overview

Basic information about this protein and its source genome.

Accession: PA2300
Assembly: Pseudomonas aeruginosa PAO1, complete genome
Gene: chiC PA2300
Status: annotated
Amino acids: 483
Structure source: AlphaFold

3.2.1.14

GO:0005576 The space external to the outermost structure of a cell. For cells without external protective or external encapsulating structures this refers to space outside of the plasma membrane. This term covers the host cell environment outside an intracellular parasite. GO:0030246 Binding to a carbohydrate, which includes monosaccharides, oligosaccharides and polysaccharides as well as substances derived from monosaccharides by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom. Cyclitols are generally not regarded as carbohydrates. GO:0008843 Catalysis of the hydrolysis of nonterminal (1->4)-beta linkages of N-acetyl-D-glucosamine (GlcNAc) polymers of chitin and chitodextrins. Typically, endochitinases cleave randomly within the chitin chain. GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y. GO:0004553 Catalysis of the hydrolysis of any O-glycosyl bond. GO:0005515 Binding to a protein.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): N
Localization: Extracellular

Selected Druggability evidence

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 0.625

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 6 GO

Enzyme Commission (EC)

3.2.1.14

Gene Ontology (GO)

GO:0005576 The space external to the outermost structure of a cell. For cells without external protective or external encapsulating structures this refers to space outside of the plasma membrane. This term covers the host cell environment outside an intracellular parasite.
GO:0030246 Binding to a carbohydrate, which includes monosaccharides, oligosaccharides and polysaccharides as well as substances derived from monosaccharides by reduction of the carbonyl group (alditols), by oxidation of one or more hydroxy groups to afford the corresponding aldehydes, ketones, or carboxylic acids, or by replacement of one or more hydroxy group(s) by a hydrogen atom. Cyclitols are generally not regarded as carbohydrates.
GO:0008843 Catalysis of the hydrolysis of nonterminal (1->4)-beta linkages of N-acetyl-D-glucosamine (GlcNAc) polymers of chitin and chitodextrins. Typically, endochitinases cleave randomly within the chitin chain.
GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
GO:0004553 Catalysis of the hydrolysis of any O-glycosyl bond.
GO:0005515 Binding to a protein.

Sequence Features

Domain/signature hits from InterPro and related databases.

28 records

Show feature table

Start	End	DB	Term	Name
27	336	ProSiteProfiles	PS51910	Glycosyl hydrolases family 18 (GH18) domain profile.
27	336	InterPro	IPR001223	Glycoside hydrolase family 18, catalytic domain
135	143	ProSitePatterns	PS01095	Glycosyl hydrolases family 18 (GH18) active site signature.
135	143	InterPro	IPR001579	Glycosyl hydrolases family 18 (GH18) active site
439	482	CDD	cd12214	ChiA1_BD
6	334	Gene3D	G3DSA:3.20.20.80	Glycosidases
27	332	CDD	cd02871	GH18_chitinase_D-like
25	313	PANTHER	PTHR45708	ENDOCHITINASE
341	427	Gene3D	G3DSA:2.60.40.10	Immunoglobulins
341	427	InterPro	IPR013783	Immunoglobulin-like fold
436	482	Gene3D	G3DSA:2.10.10.20	-
29	311	Pfam	PF00704	Glycosyl hydrolases family 18
29	311	InterPro	IPR001223	Glycoside hydrolase family 18, catalytic domain
342	427	SUPERFAMILY	SSF49265	Fibronectin type III
342	427	InterPro	IPR036116	Fibronectin type III superfamily
8	334	FunFam	G3DSA:3.20.20.80:FF:000133	Chitinase C1
438	481	SUPERFAMILY	SSF51055	Carbohydrate binding domain
438	481	InterPro	IPR036573	Carbohydrate-binding module superfamily 5/12
436	482	SMART	SM00495	chi_5
436	482	InterPro	IPR003610	Carbohydrate-binding module family 5/12
343	427	CDD	cd00063	FN3
343	427	InterPro	IPR003961	Fibronectin type III
25	321	SUPERFAMILY	SSF51445	(Trans)glycosidases
25	321	InterPro	IPR017853	Glycoside hydrolase superfamily
343	417	SMART	SM00060	FN3_2
343	417	InterPro	IPR003961	Fibronectin type III
345	430	ProSiteProfiles	PS50853	Fibronectin type-III domain profile.
345	430	InterPro	IPR003961	Fibronectin type III

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

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Structural evidence

0 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold PA2300	AlphaFold	—	—	full sequence	—	Viewing

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
3				0.625
1				0.59
2				0.221

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.

51 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
CHQ	3N1A	D0VV09	234.3 Da LogP -0.56 TPSA 78.1	✓ Ro5	✓ Clean	`c1c([nH]cn1)C[C@H]2C(=O)N3CCC[C@H]3C(=O)N2`

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
ZINC4899848	1.000	234.3 Da LogP -0.56 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12`
ZINC4899849	1.000	234.3 Da LogP -0.56 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]12`
ZINC8586036	1.000	234.3 Da LogP -0.56 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]12`
ZINC5425259	0.927	248.3 Da LogP -0.17 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCCC[C@@H]12`
ZINC2382362033	0.660	345.4 Da LogP 0.54 TPSA 81.3	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(CC3CCCCC3)C[C…`
ZINC828328346	0.660	296.3 Da LogP 0.40 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2Cc3ccccc3C[C@H]12`
ZINC828896194	0.653	250.3 Da LogP -1.59 TPSA 98.3	✓ Ro5	✓ Clean	`O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2C[C@H](O)C[C@H]12`
ZINC828896203	0.653	250.3 Da LogP -1.59 TPSA 98.3	✓ Ro5	✓ Clean	`O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2C[C@H](O)C[C@@H]…`
ZINC215767493	0.618	339.4 Da LogP 0.16 TPSA 81.3	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(Cc3ccccc3)C[C…`
ZINC823727340	0.615	277.3 Da LogP -1.02 TPSA 81.3	✓ Ro5	✓ Clean	`CN(C)[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3cnc[nH]3)C(=…`
ZINC215744581	0.593	442.6 Da LogP 1.21 TPSA 84.6	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(Cc3ccc(CN4CCC…`
ZINC4899569	0.592	234.3 Da LogP -0.56 TPSA 78.1	✓ Ro5	✓ Clean	`O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]12`
ZINC215721653	0.586	423.9 Da LogP 0.01 TPSA 115.5	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(S(=O)(=O)c3cc…`
ZINC215824518	0.586	387.8 Da LogP 0.46 TPSA 98.4	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(C(=O)c3ccc(Cl…`
ZINC216319004	0.586	407.4 Da LogP -0.51 TPSA 115.5	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(S(=O)(=O)c3cc…`
ZINC215716244	0.576	403.5 Da LogP -0.34 TPSA 115.5	✓ Ro5	✓ Clean	`Cc1ccc(S(=O)(=O)N2CCN3C(=O)[C@@H](Cc4cnc[nH]4)N…`
ZINC215719431	0.576	422.3 Da LogP 1.11 TPSA 98.4	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(C(=O)c3cc(Cl)…`
ZINC216369383	0.576	345.4 Da LogP 0.23 TPSA 81.3	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(Cc3cccs3)C[C@…`
ZINC216373248	0.576	353.4 Da LogP 0.47 TPSA 81.3	✓ Ro5	✓ Clean	`Cc1ccccc1CN1CCN2C(=O)[C@@H](Cc3cnc[nH]3)NC(=O)[…`
ZINC2382361722	0.576	345.4 Da LogP 0.23 TPSA 81.3	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(Cc3ccsc3)C[C@…`
ZINC1557594	0.574	244.3 Da LogP 0.72 TPSA 49.4	✓ Ro5	✓ Clean	`O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12`
ZINC1557595	0.574	244.3 Da LogP 0.72 TPSA 49.4	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2ccccc2)C(=O)N2CCC[C@@H]12`
ZINC1557596	0.574	244.3 Da LogP 0.72 TPSA 49.4	✓ Ro5	✓ Clean	`O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]12`
ZINC967981	0.574	244.3 Da LogP 0.72 TPSA 49.4	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]12`
ZINC140708542	0.569	335.4 Da LogP 0.89 TPSA 93.9	✓ Ro5	Alert	`O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2Cc3[nH]c4ccccc4c…`
ZINC215835117	0.567	367.5 Da LogP 0.78 TPSA 81.3	✓ Ro5	✓ Clean	`Cc1ccc(C)c(CN2CCN3C(=O)[C@@H](Cc4cnc[nH]4)NC(=O…`
ZINC216104480	0.567	379.9 Da LogP 0.88 TPSA 81.3	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(Cc3ccc(Cl)s3)…`
ZINC2382361996	0.567	367.5 Da LogP 0.78 TPSA 81.3	✓ Ro5	✓ Clean	`Cc1ccc(CN2CCN3C(=O)[C@@H](Cc4cnc[nH]4)NC(=O)[C@…`
ZINC2382362093	0.567	369.4 Da LogP 0.17 TPSA 90.6	✓ Ro5	✓ Clean	`COc1ccc(CN2CCN3C(=O)[C@@H](Cc4cnc[nH]4)NC(=O)[C…`
ZINC211865503	0.563	262.3 Da LogP 0.86 TPSA 49.4	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@H]12`
ZINC211865663	0.563	262.3 Da LogP 0.86 TPSA 49.4	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC[C@@H]12`
ZINC215781884	0.557	359.5 Da LogP 0.53 TPSA 81.3	✓ Ro5	✓ Clean	`Cc1ccsc1CN1CCN2C(=O)[C@@H](Cc3cnc[nH]3)NC(=O)[C…`
ZINC215939589	0.557	439.5 Da LogP 0.51 TPSA 115.5	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(S(=O)(=O)c3cc…`
ZINC2382361976	0.557	367.5 Da LogP 0.78 TPSA 81.3	✓ Ro5	✓ Clean	`Cc1ccc(CN2CCN3C(=O)[C@@H](Cc4cnc[nH]4)NC(=O)[C@…`
ZINC2382361982	0.557	357.4 Da LogP 0.30 TPSA 81.3	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(Cc3cccc(F)c3)…`
ZINC1629943	0.551	260.3 Da LogP 0.42 TPSA 69.6	✓ Ro5	✓ Clean	`O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12`
ZINC1629944	0.551	260.3 Da LogP 0.42 TPSA 69.6	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]12`
ZINC1629945	0.551	260.3 Da LogP 0.42 TPSA 69.6	✓ Ro5	✓ Clean	`O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]12`
ZINC900070	0.551	260.3 Da LogP 0.42 TPSA 69.6	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]12`
ZINC216204216	0.548	383.4 Da LogP -0.19 TPSA 107.6	✓ Ro5	✓ Clean	`COc1ccc(C(=O)N2CCN3C(=O)[C@@H](Cc4cnc[nH]4)NC(=…`
ZINC2382361899	0.548	369.4 Da LogP 0.17 TPSA 90.6	✓ Ro5	✓ Clean	`COc1ccccc1CN1CCN2C(=O)[C@@H](Cc3cnc[nH]3)NC(=O)…`
ZINC142577822	0.543	212.2 Da LogP -1.05 TPSA 86.7	✓ Ro5	✓ Clean	`O=C(O)C[C@H]1NC(=O)[C@H]2CCCN2C1=O`
ZINC142578018	0.543	212.2 Da LogP -1.05 TPSA 86.7	✓ Ro5	✓ Clean	`O=C(O)C[C@H]1NC(=O)[C@@H]2CCCN2C1=O`
ZINC34017184	0.543	212.2 Da LogP -1.05 TPSA 86.7	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1NC(=O)[C@H]2CCCN2C1=O`
ZINC34017185	0.543	212.2 Da LogP -1.05 TPSA 86.7	✓ Ro5	✓ Clean	`O=C(O)C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O`
ZINC1775987215	0.542	290.4 Da LogP 0.91 TPSA 86.9	✓ Ro5	✓ Clean	`O=C1N[C@H](C2CCCCCC2)C(=O)N[C@@H]1Cc1cnc[nH]1`
ZINC1775987216	0.542	290.4 Da LogP 0.91 TPSA 86.9	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N[C@H]1C1CCCCCC1`
ZINC584897279	0.542	276.3 Da LogP 0.52 TPSA 86.9	✓ Ro5	✓ Clean	`O=C1N[C@@H](C2CCCCC2)C(=O)N[C@H]1Cc1cnc[nH]1`
ZINC828321128	0.542	290.4 Da LogP 0.91 TPSA 86.9	✓ Ro5	✓ Clean	`O=C1N[C@@H](CC2CCCCC2)C(=O)N[C@H]1Cc1cnc[nH]1`
ZINC215940165	0.540	390.4 Da LogP 0.71 TPSA 94.2	✓ Ro5	✓ Clean	`O=C1N[C@H](Cc2cnc[nH]2)C(=O)N2CCN(Cc3cccc4ncccc…`

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.