MolNFT v1 · #120436 · protein

Crystal structure of hck complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1R,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-PYRROLO[2,3- D]PYRIMIDIN-7-YL)CYCLOHEXYL)AMINO)-4-methylpentanamide

5H0E · Tyrosine-protein kinase hck: “Crystal structure of hck complexed with a pyrrolo-pyrimidine inhibitor…”. X-ray diffraction, 1 ligand (OOS), 3 pockets (best druggability 0.73). MolNFT v1 #120436 on GenesisL1: 3D structure, binding…

PDB: 5H0E
Type: protein
Length: 447 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tyrosine-protein kinase hck
EC: 2.7.10.2
UniProt: P08631
Ligands: OOS
Pockets: 3 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein kinase hck (EC 2.7.10.2)	protein	447	30% helix, 21% strand	P08631

Ligands and binding sites

OOS · (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-4-methyl-pentanamide · ligand · chains A

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

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	790	0.73	0.78	86	empty
2	422	0.72	0.82	49	OOS
3	95	0.49	0.81	18	empty

Modifications

Observed in the structure: 1 modified (phosphorylation).

Compared structures

5H0E · Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor… · the same entry in another collection · chain A against A, 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
Every structure of UniProt P08631
Elsewhere: RCSB PDB 5H0E · PDBe 5H0E · UniProt P08631

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