MolNFT v1 · #100204 · protein

Structure of wild-type fetal human hemoglobin hbf

4MQJ · Hemoglobin subunit alpha: “Structure of wild-type fetal human hemoglobin hbf”. X-ray diffraction, 3 ligands (HEM, CMO, OXY), 16 pockets (best druggability 0.89). MolNFT v1 #100204 on GenesisL1: 3D structure, binding sites and…

PDB: 4MQJ
Type: protein
Length: 1,147 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Hemoglobin subunit alpha; Hemoglobin subunit gamma-2
UniProt: P69905, P69892
Ligands: HEM, CMO, OXY
Pockets: 16 · best druggability 0.89

Structure

x-ray diffraction · 3 distinct chains · 80% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, G, C, E	Hemoglobin subunit alpha	protein	141	77% helix, 0% strand	P69905
B, H, F	Hemoglobin subunit gamma-2	protein	146	82% helix, 0% strand	P69892
D	Hemoglobin subunit gamma-2	protein	145	80% helix, 0% strand	P69892

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · 8 copies · chains A, B, G, H, C, D, E, F
CMO · Carbon monoxide · ion · 4 copies · chains A, G, C, E
OXY · Oxygen molecule · ion · chains F

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1027	0.89	0.91	102	empty
2	1136	0.89	0.91	110	empty
3	240	0.74	0.88	32	HEM, OXY
4	216	0.74	0.88	29	HEM
5	222	0.73	0.87	26	HEM, CMO

Interfaces

13 interfaces between chains.

A–B · 871 Å² buried · 8 hydrogen bonds · protein-protein
E–F · 869 Å² buried · 8 hydrogen bonds · protein-protein
G–H · 868 Å² buried · 8 hydrogen bonds · protein-protein
C–D · 865 Å² buried · 10 hydrogen bonds · protein-protein
C–F · 531 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

4MQJ · Structure of Wild-type Fetal Human Hemoglobin HbF · the same entry in another collection · chain F against F, TM-score 1.00
P69892 · AlphaFold monomer V2.0 prediction for hemoglobin subunit gamma-2 (P69892) · a predicted model of the same protein · chain B against A, TM-score 0.97

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 P69905
Every structure of UniProt P69892
Elsewhere: RCSB PDB 4MQJ · PDBe 4MQJ · UniProt P69905 · UniProt P69892

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