MolNFT v1 · #156891 · protein

Crystal structure of ctx-M-14 with compound 6

6MIA · Beta-lactamase: “Crystal structure of ctx-M-14 with compound 6”. X-ray diffraction, 1 ligand (1CE), 3 pockets (best druggability 0.69). MolNFT v1 #156891 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6MIA
Type: protein
Length: 522 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Beta-lactamase
EC: 3.5.2.6
UniProt: H6UQI0
Ligands: 1CE
Pockets: 3 · best druggability 0.69

Structure

x-ray diffraction · 2 distinct chains · 43% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-lactamase (EC 3.5.2.6)	protein	262	44% helix, 19% strand	H6UQI0
B	Beta-lactamase (EC 3.5.2.6)	protein	260	43% helix, 20% strand	H6UQI0

Ligands and binding sites

1CE · 3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one · ligand · 6 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	529	0.69	0.79	63	1CE
2	289	0.63	0.81	33	1CE
3	243	0.54	0.77	42	empty

Interfaces

1 interface between chains.

A–B · 677 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

6MIA · Crystal structure of CTX-M-14 with compound 6 · 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 H6UQI0
Elsewhere: RCSB PDB 6MIA · PDBe 6MIA · UniProt H6UQI0

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