MolNFT v1 · #92451 · protein

Crystal structure of C12C TCR-ha B2705-KK10

4G8G · HLA class I histocompatibility antigen, B-27 alpha chain: “Crystal structure of C12C TCR-ha B2705-KK10”. X-ray diffraction, 12 pockets (best druggability 0.74). MolNFT v1 #92451 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 4G8G
Type: protein
Length: 838 residues
Chains: 5
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: HLA class I histocompatibility antigen, B-27 alpha chain; Beta-2-microglobulin; P24…
UniProt: P03989, P61769, Q9YXW1
Pockets: 12 · best druggability 0.74

Structure

x-ray diffraction · 5 distinct chains · 12% helix, 44% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	HLA class I histocompatibility antigen, B-27 alpha chain	protein	276	28% helix, 39% strand	P03989
B	Beta-2-microglobulin	protein	100	0% helix, 49% strand	P61769
C	P24	protein	10	0% helix, 0% strand	Q9YXW1
D	Alpha chain C12C TCR	protein	204	5% helix, 44% strand	—
E	Beta chain C12C TCR	protein	248	7% helix, 49% strand	—

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	68	0.74	0.99	27	empty
2	853	0.70	0.76	73	empty
3	589	0.69	0.78	53	empty
4	226	0.55	0.78	40	empty
5	171	0.48	0.76	28	empty

Interfaces

7 interfaces between chains.

D–E · 2055 Å² buried · 30 hydrogen bonds · protein-protein
A–B · 1361 Å² buried · 22 hydrogen bonds · protein-protein
A–C · 972 Å² buried · 22 hydrogen bonds · protein-protein
A–D · 412 Å² buried · 10 hydrogen bonds · protein-protein
A–E · 328 Å² buried · 3 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

4G8G · Crystal Structure of C12C TCR-HA B2705-KK10 · the same entry in another collection · chain A against A, TM-score 1.00
P61769 · AlphaFold monomer V2.0 prediction for beta-2-microglobulin (P61769) · a predicted model of the same protein · chain B 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 P03989
Every structure of UniProt P61769
Every structure of UniProt Q9YXW1
Elsewhere: RCSB PDB 4G8G · PDBe 4G8G · UniProt P03989 · UniProt P61769 · UniProt Q9YXW1

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