MolNFT v1 · #134522 · protein

Crystal structure of therapeutic mab AR20.5 in complex with MUC1 peptide

5T6P · Fab fragment AR20.5 - light chain: “Crystal structure of therapeutic mab AR20.5 in complex with MUC1 peptide”. X-ray diffraction, 10 pockets (best druggability 0.73). MolNFT v1 #134522 on GenesisL1: 3D structure, binding sites and…

PDB: 5T6P
Type: protein
Length: 856 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Fab fragment AR20.5 - light chain; Fab fragment - heavy chain; MUC1 peptide fragment
Pockets: 10 · best druggability 0.73

Structure

x-ray diffraction · 3 distinct chains · 5% helix, 52% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Fab fragment AR20.5 - light chain	protein	216	6% helix, 52% strand	—
B, D	Fab fragment - heavy chain	protein	206	4% helix, 52% strand	—
E, F	MUC1 peptide fragment	protein	6	0% helix, 0% strand	—

Pockets

10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	907	0.73	0.77	91	empty
2	702	0.66	0.75	56	empty
3	59	0.47	0.85	21	empty
4	127	0.45	0.77	26	empty
5	126	0.42	0.76	24	empty

Interfaces

10 interfaces between chains.

C–D · 1697 Å² buried · 11 hydrogen bonds · protein-protein
A–B · 1677 Å² buried · 12 hydrogen bonds · protein-protein
C–E · 375 Å² buried · 6 hydrogen bonds · protein-protein
A–F · 374 Å² buried · 3 hydrogen bonds · protein-protein
B–F · 335 Å² buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Elsewhere: RCSB PDB 5T6P · PDBe 5T6P

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