MolNFT v1 · #109167 · protein

Crystal structure of apo CH65 Fab

4WUK · CH65 heavy chain: “Crystal structure of apo CH65 Fab”. X-ray diffraction, 4 pockets (best druggability 0.63). MolNFT v1 #109167 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4WUK
Type: protein
Length: 436 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: CH65 heavy chain; CH65 light chain
Pockets: 4 · best druggability 0.63

Structure

x-ray diffraction · 2 distinct chains · 9% helix, 50% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
H	CH65 heavy chain	protein	226	9% helix, 50% strand	—
L	CH65 light chain	protein	210	8% helix, 50% strand	—

Ligands and binding sites

NHE · 2-[N-cyclohexylamino]ethane sulfonic acid · additive · 2 copies · chains H, 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	642	0.63	0.74	69	NHE
2	76	0.41	0.79	16	empty
3	82	0.37	0.76	24	empty
4	69	0.28	0.73	16	empty

Interfaces

1 interface between chains.

H–L · 1971 Å² buried · 23 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

4WUK · Crystal structure of apo CH65 Fab · the same entry in another collection · chain H against H, 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 4WUK · PDBe 4WUK

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