MolNFT v1 · #11008 · protein

Solution structure of the cai michigan 1 variant

1J9W · Carbonic anhydrase I: “Solution structure of the cai michigan 1 variant”. X-ray diffraction, 1 ligand (ZN), 4 pockets (best druggability 0.58). MolNFT v1 #11008 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1J9W
Type: protein
Length: 513 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Carbonic anhydrase I
EC: 4.2.1.1
UniProt: P00915
Ligands: ZN
Pockets: 4 · best druggability 0.58

Structure

x-ray diffraction · 2 distinct chains · 17% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Carbonic anhydrase I (EC 4.2.1.1)	protein	257	18% helix, 33% strand	P00915
B	Carbonic anhydrase I (EC 4.2.1.1)	protein	256	16% helix, 30% strand	P00915

Ligands and binding sites

ZN · Zinc ion · metal · 2 copies · chains A, B
EDO · 1,2-ethanediol · additive · 2 copies · chains A, B

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

Pockets

4 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	196	0.58	0.80	28	EDO
2	189	0.55	0.79	32	EDO
3	76	0.35	0.76	16	empty
4	53	0.24	0.72	14	empty

Interfaces

1 interface between chains.

A–B · 13 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

1J9W · Solution Structure of the CAI Michigan 1 Variant · the same entry in another collection · chain A against A, TM-score 1.00
P00915 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 1 (P00915) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P00915
Elsewhere: RCSB PDB 1J9W · PDBe 1J9W · UniProt P00915

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