MolNFT v1 · #179139 · protein

Ospa-Fab 221-7 complex structure

7JWG · Antibody 221-7 Fab heavy chain: “Ospa-Fab 221-7 complex structure”. X-ray diffraction, 15 pockets (best druggability 0.77). MolNFT v1 #179139 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7JWG
Type: protein
Length: 1,343 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Antibody 221-7 Fab heavy chain; Antibody 221-7 Fab light chain; Outer surface protein a
UniProt: P0CL66
Pockets: 15 · best druggability 0.77

Structure

x-ray diffraction · 6 distinct chains · 4% helix, 48% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
H	Antibody 221-7 Fab heavy chain	protein	217	4% helix, 51% strand	—
L	Antibody 221-7 Fab light chain	protein	207	6% helix, 47% strand	—
C	Outer surface protein a	protein	248	3% helix, 45% strand	P0CL66
A	Antibody 221-7 Fab heavy chain	protein	216	4% helix, 51% strand	—
B	Antibody 221-7 Fab light chain	protein	205	6% helix, 46% strand	—
E	Outer surface protein a	protein	250	3% helix, 46% strand	P0CL66

Pockets

15 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	998	0.77	0.80	97	empty
2	1056	0.77	0.79	107	empty
3	438	0.74	0.83	65	empty
4	279	0.62	0.80	43	empty
5	220	0.57	0.79	40	empty

Interfaces

10 interfaces between chains.

H–L · 1778 Å² buried · 12 hydrogen bonds · protein-protein
A–B · 1711 Å² buried · 16 hydrogen bonds · protein-protein
L–B · 1350 Å² buried · 18 hydrogen bonds · protein-protein
H–C · 563 Å² buried · 15 hydrogen bonds · protein-protein
A–E · 537 Å² buried · 11 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

7JWG · OspA-Fab 221-7 complex structure · the same entry in another collection · chain E against E, TM-score 1.00
P0CL66 · AlphaFold monomer V2.0 prediction for outer surface protein a (P0CL66) · a predicted model of the same protein · chain E against A, TM-score 0.98

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt P0CL66
Elsewhere: RCSB PDB 7JWG · PDBe 7JWG · UniProt P0CL66

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