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Crystal structure of human dpp-IV in complex with bms-744891

Analyse Crystal structure of human dpp-IV in complex with bms-744891 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4LKO
Type: protein
Length: 1,456 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Dipeptidyl peptidase 4
EC: 3.4.14.5
UniProt: P27487
Ligands: 1WH
Pockets: 18 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 17% helix, 37% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Dipeptidyl peptidase 4 (EC 3.4.14.5)	protein	728	17% helix, 37% strand	P27487

Ligands and binding sites

1WH · 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one · ligand · 2 copies · chains A, B

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

Pockets

18 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	76	0.75	0.97	24	empty
2	758	0.70	0.76	89	1WH
3	340	0.61	0.78	51	empty
4	232	0.52	0.76	32	empty
5	185	0.50	0.77	25	empty

Interfaces

1 interface between chains.

A–B · 2296 Å² buried · 34 hydrogen bonds · protein-protein

Compared structures

4LKO · Crystal structure of human DPP-IV in complex with BMS-744891 · the same entry in another collection · chain A against A, TM-score 1.00
P27487 · AlphaFold monomer V2.0 prediction for dipeptidyl peptidase 4 (P27487) · a predicted model of the same protein · chain B 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 P27487
Elsewhere: RCSB PDB 4LKO · PDBe 4LKO · UniProt P27487

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