MolNFT v1 · #169222 · protein

Human cyclophilin a bound to a series of acylcic and macrocyclic inhibitors: tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1, 21-DIAZATRICYCLO[15.3.1.1~5,9~]DOCOSA-5(22),6,8-trien-3-YL]AMINO}-3- methyl-1-oxobutan-2-YL]CARBAMATE (compound 3)

6X4M · Peptidyl-prolyl cis-trans isomerase a: “Human cyclophilin a bound to a series of acylcic and macrocyclic inhibitors: tert-butyl…”. X-ray diffraction, 1 ligand (UMM), 1 pocket (best druggability 0.32). MolNFT v1 #169222 on GenesisL1…

PDB: 6X4M
Type: protein
Length: 167 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Peptidyl-prolyl cis-trans isomerase a
EC: 5.2.1.8
UniProt: P62937
Ligands: UMM
Pockets: 1 · best druggability 0.32

Structure

x-ray diffraction · 1 distinct chain · 14% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Peptidyl-prolyl cis-trans isomerase a (EC 5.2.1.8)	protein	167	14% helix, 32% strand	P62937

Ligands and binding sites

UMM · Tert-butyl [(2S)-1-{[(3S,17S)-2,16-dioxo-10,15-dioxa-1, 21-diazatricyclo[15.3.1.1~5,9~]docosa-5(22),6,8-trien-3-yl]amino}-3-methyl-1-oxobutan-2-yl]carbamate · ligand · chains A

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

Pockets

1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	70	0.32	0.75	16	UMM

Compared structures

6X4M · Human cyclophilin A bound to a series of acylcic and macrocyclic inhibitors: tert-butyl… · 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 P62937
Elsewhere: RCSB PDB 6X4M · PDBe 6X4M · UniProt P62937

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