MolNFT v1 · #111296 · protein

Crystal structure of the bacillus anthracis hal neat domain in complex with heme

4YMP · Internalin: “Crystal structure of the bacillus anthracis hal neat domain in complex with heme”. X-ray diffraction, 1 ligand (HEM), 1 pocket (best druggability 0.65). MolNFT v1 #111296 on GenesisL1: 3D structure, binding sites and…

PDB: 4YMP
Type: protein
Length: 215 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Internalin
UniProt: A0A075KLA4
Ligands: HEM
Pockets: 1 · best druggability 0.65

Structure

x-ray diffraction · 2 distinct chains · 7% helix, 62% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Internalin	protein	112	7% helix, 63% strand	A0A075KLA4
C	Internalin	protein	103	8% helix, 61% strand	A0A075KLA4

Ligands and binding sites

HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, C

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	443	0.65	0.77	38	HEM

Interfaces

1 interface between chains.

A–C · 94 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

4YMP · Crystal structure of the Bacillus anthracis Hal NEAT domain in complex with heme · 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 A0A075KLA4
Elsewhere: RCSB PDB 4YMP · PDBe 4YMP · UniProt A0A075KLA4

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