MolNFT v1 · #156029 · protein

Crystal structure of the cbp bromodomain in complex with small molecule lc-CPIN7

6LQX · Creb-binding protein: “Crystal structure of the cbp bromodomain in complex with small molecule lc-CPIN7”. X-ray diffraction, 2 ligands (EOO, NA), 9 pockets (best druggability 0.60). MolNFT v1 #156029 on GenesisL1: 3D structure…

PDB: 6LQX
Type: protein
Length: 455 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Creb-binding protein
UniProt: I3L466
Ligands: EOO, NA
Pockets: 9 · best druggability 0.60

Structure

x-ray diffraction · 3 distinct chains · 67% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B, A	Creb-binding protein	protein	115	65% helix, 0% strand	I3L466
D	Creb-binding protein	protein	114	67% helix, 0% strand	I3L466
C	Creb-binding protein	protein	111	68% helix, 0% strand	I3L466

Ligands and binding sites

EOO · (1~{S},6~{R})-6-[(1-methoxycarbonyl-3,4-dihydro-2~{H}-quinolin-6-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid · ligand · chains B
NA · Sodium ion · metal · 6 copies · chains B, A, D, C

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

Pockets

9 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	323	0.60	0.77	35	empty
2	69	0.51	0.85	21	empty
3	74	0.47	0.82	21	empty
4	110	0.46	0.79	23	EOO
5	82	0.46	0.81	18	empty

Interfaces

2 interfaces between chains.

A–D · 1128 Å² buried · 11 hydrogen bonds · protein-protein
B–C · 377 Å² buried · 4 hydrogen bonds · protein-protein

Compared structures

6LQX · Crystal structure of the CBP bromodomain in complex with small molecule LC-CPin7 · the same entry in another collection · chain B against B, 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 I3L466
Elsewhere: RCSB PDB 6LQX · PDBe 6LQX · UniProt I3L466

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