MolNFT v1 · #66321 · protein

Crystal structure of ustekinumab Fab

3HMW · Ustekinumab Fab light chain: “Crystal structure of ustekinumab Fab”. X-ray diffraction, 1 ligand (CD), 4 pockets (best druggability 0.64). MolNFT v1 #66321 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3HMW
Type: protein
Length: 432 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Ustekinumab Fab light chain; Ustekinumab Fab heavy chain
Ligands: CD
Pockets: 4 · best druggability 0.64

Structure

x-ray diffraction · 2 distinct chains · 7% helix, 52% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
L	Ustekinumab Fab light chain	protein	214	7% helix, 52% strand	—
H	Ustekinumab Fab heavy chain	protein	218	8% helix, 51% strand	—

Ligands and binding sites

CD · Cadmium ion · metal · 2 copies · chains L

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	683	0.64	0.74	65	empty
2	202	0.49	0.76	36	empty
3	74	0.34	0.76	17	empty
4	81	0.32	0.74	19	empty

Interfaces

1 interface between chains.

L–H · 1818 Å² buried · 16 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

3HMW · Crystal structure of ustekinumab FAB · the same entry in another collection · chain L against L, TM-score 1.00

Analyse

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

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