MolNFT v1 · #151515 · protein

Structure of eal enzyme BD1971 - camp and cyclic-di-gmp bound form

6HQ5: “Structure of eal enzyme BD1971 - camp and cyclic-di-gmp bound form”. X-ray diffraction, 3 ligands (C2E, CMP, CA), 13 pockets (best druggability 0.72). MolNFT v1 #151515 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6HQ5
Type: protein
Length: 752 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Eal enzyme BD1971
UniProt: Q6MLN6
Ligands: C2E, CMP, CA
Pockets: 13 · best druggability 0.72

Structure

x-ray diffraction · 2 distinct chains · 45% helix, 26% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Eal enzyme BD1971	protein	376	45% helix, 25% strand	Q6MLN6
B	Eal enzyme BD1971	protein	376	44% helix, 26% strand	Q6MLN6

Ligands and binding sites

C2E · 9,9'-[(2r,3r,3as,5s,7ar,9r,10r,10as,12s,14ar)-3,5,10, 12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3, 2-D:3',2'-J][1,3,7,9,2, 8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one) · ligand · 2 copies · chains A, B
CMP · Adenosine-3',5'-cyclic-monophosphate · ligand · 2 copies · chains A, B
CA · Calcium ion · metal · 4 copies · chains A, B

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

Pockets

13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	151	0.72	0.91	27	CMP
2	179	0.71	0.89	29	CMP
3	121	0.69	0.90	25	empty
4	438	0.69	0.81	45	C2E
5	565	0.69	0.78	53	C2E, CA

Interfaces

1 interface between chains.

A–B · 2884 Å² buried · 33 hydrogen bonds · protein-protein

Compared structures

6HQ5 · Structure of EAL Enzyme Bd1971 - cAMP and cyclic-di-GMP bound form · 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 Q6MLN6
Elsewhere: RCSB PDB 6HQ5 · PDBe 6HQ5 · UniProt Q6MLN6

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