2exg

Making Protein-Protein Interactions Drugable: Discovery of Low-Molecular-Weight Ligands for the AF6 PDZ Domain

Method: SOLUTION NMR

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1. Protein Identity and Related Structures Protein Identity & Related Structures

Afadin

Homo sapiens

State in the Current Structure

Assembly	Physical composition	Protein state	Molecular copy count	Associated components	Data consistency
1	Protein monomer	Monomer	Protein 1	(5R)-2-SULFANYL-5-[4-(TRIFLUOROMETHYL)BENZYL]-1,3-THIAZOL-4-ONE × 1	Consistent with protein count

Other States of the Same Protein in the Database

View Construct and Data Evidence

UniProt name	AFAD_HUMAN
Isoform	—
PDB entities	1
Chains and sequence ranges	Author chain A； PDBConstruct 6–101； UniProt 985–1079

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

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2. Structure Basics 2. Structure Basics

Entry ID entry_id	2exg
Deposition date deposition_date	2005-11-08
Structure title title	Making Protein-Protein Interactions Drugable: Discovery of Low-Molecular-Weight Ligands for the AF6 PDZ Domain
Keywords keywords	;Inhibitors of protein-protein interactions, low-molecular-weight ligands, protein structure, NMR screening, PDZ domains, CELL ADHESION ;; CELL ADHESION
Experimental Method method	SOLUTION NMR

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3. Official assembly/model SAXS Official SAXS Profiles

This page reads only the latest assembly calculations. Every curve maps to an explicit PDB entry, official biological assembly and coordinate model.

2exg__assembly_1__model_1

Assembly 1 · Model 1 · CRYSOL 4.1.3-1-20251215 (887e7ef)

Download this curve (.dat)

2exg__assembly_1__model_1 | I(q)

100 plotted points; both axes use logarithmic scales.

2exg__assembly_1__model_1 | P(r) · Pending

P(r) will be calculated and displayed separately for the same assembly/model.

Rg（Guinier）	14.63 Å
Rg (electron density)	13.33 Å
Total Rg	14.60 Å
Atom count	1418
Residues	101
Excluded volume	13413 Å³
Maximum q	0.500 Å⁻¹

Assembly	Model	Structure unit	Oligomeric description	Status	CRYSOL	Actions
1	1	`2exg__assembly_1__model_1`	monomeric （1）	Success	4.1.3-1-20251215 (887e7ef)	View Download
1	2	`2exg__assembly_1__model_2`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	3	`2exg__assembly_1__model_3`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	4	`2exg__assembly_1__model_4`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	5	`2exg__assembly_1__model_5`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	6	`2exg__assembly_1__model_6`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	7	`2exg__assembly_1__model_7`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	8	`2exg__assembly_1__model_8`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	9	`2exg__assembly_1__model_9`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	10	`2exg__assembly_1__model_10`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	11	`2exg__assembly_1__model_11`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	12	`2exg__assembly_1__model_12`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	13	`2exg__assembly_1__model_13`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	14	`2exg__assembly_1__model_14`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	15	`2exg__assembly_1__model_15`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	16	`2exg__assembly_1__model_16`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	17	`2exg__assembly_1__model_17`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	18	`2exg__assembly_1__model_18`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	19	`2exg__assembly_1__model_19`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.
1	20	`2exg__assembly_1__model_20`	monomeric （1）	Excluded	—	—
	Exclusion reason： The official assembly declares a ligand or ion, but that component is absent from the generated coordinate model, leaving the structure composition incomplete.

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4. Crystallography and Experiment 4. Crystallography & Experiment

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5. Entities and Polymers Entities & Polymers (2)

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6. Fold Classification (SCOP + CATH) 3 domains

SCOP 2.08 (2 domains)

Domain ID domain_id	d2exga2
Class class	b — All beta proteins
Fold Fold fold	b.36 — PDZ domain-like
Superfamily Superfamily superfamily	b.36.1 — PDZ domain-like
Family Family family	b.36.1.1 — PDZ domain

Domain ID domain_id	d2exga3
Class class	l — Artifacts
Fold Fold fold	l.1 — Tags
Superfamily Superfamily superfamily	l.1.1 — Tags
Family Family family	l.1.1.1 — Tags

CATH v4.4 (1 domains)

Domain ID domain_id	2exgA00
Class class	2 — Mainly Beta
Architecture architecture	30 — Roll
Topology topology	42 — Pdz3 Domain
Homologous superfamily homologous superfamily	10 — PDZ domain

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Unit-cell length a length_a	1.000 Å
Unit-cell length b length_b	1.000 Å
Unit-cell length c length_c	1.000 Å
Unit-cell angle α angle_alpha	90.00 °
Unit-cell angle β angle_beta	90.00 °
Unit-cell angle γ angle_gamma	90.00 °
Molecules per unit cell Z z_pdb	1

Space group space_group	P 1
Space-group number int_tables_number	1
Crystal system crystal_system	—

Description description	Afadin
Molecular weight formula_weight	10393.0 kDa
Source method src_method	man
Copy count entity_count	1

Polymer type type	polypeptide(L)
Chain IDs strand_id	A
Atom count atom_count	29899

Source organism organism	Homo sapiens
Common name common_name	human
NCBI taxonomy ID ncbi_taxonomy_id	9606
Host organism host_organism	Escherichia coli

Making Protein-Protein Interactions Drugable: Discovery of Low-Molecular-Weight Ligands for the AF6 PDZ Domain

1. Protein Identity and Related Structures Protein Identity & Related Structures

Afadin

State in the Current Structure

Other States of the Same Protein in the Database

2. Structure Basics 2. Structure Basics

3. Official assembly/model SAXS Official SAXS Profiles

2exg__assembly_1__model_1

2exg__assembly_1__model_1 | I(q)

2exg__assembly_1__model_1 | P(r) · Pending

4. Crystallography and Experiment 4. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

5. Entities and Polymers Entities & Polymers (2)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

6. Fold Classification (SCOP + CATH) 3 domains

SCOP 2.08 (2 domains)

CATH v4.4 (1 domains)

7. Citations (1)

Making Protein-Protein Interactions Drugable: Discovery of Low-Molecular-Weight Ligands for the AF6 PDZ Domain

1. Protein Identity and Related Structures Protein Identity & Related Structures

Afadin

State in the Current Structure

Other States of the Same Protein in the Database

Monomer

Homodimer

Homotetramer

Other homooligomers

Heteromeric or nucleic-acid complex

2. Structure Basics 2. Structure Basics

3. Official assembly/model SAXS Official SAXS Profiles

2exg__assembly_1__model_1

2exg__assembly_1__model_1 | I(q)

2exg__assembly_1__model_1 | P(r) · Pending

4. Crystallography and Experiment 4. Crystallography & Experiment

Unit cell Unit Cell

Symmetry Symmetry

5. Entities and Polymers Entities & Polymers (2)

Entity 1 Entity 1 polymer

Polymer Polymer

Source Source

Entity 2 Entity 2 non-polymer

6. Fold Classification (SCOP + CATH) 3 domains

SCOP 2.08 (2 domains)

CATH v4.4 (1 domains)

7. Citations (1)