MolNFT v1 · #57404 · protein

E122Q mutant creatininase, zn-zn type

3A6L · Creatinine amidohydrolase: “E122Q mutant creatininase, zn-zn type”. X-ray diffraction, 2 ligands (ZN, CL), 20 pockets (best druggability 0.82). MolNFT v1 #57404 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3A6L
Type: protein
Length: 1,541 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Creatinine amidohydrolase
EC: 3.5.2.10
UniProt: P83772
Ligands: ZN, CL
Pockets: 20 · best druggability 0.82

Structure

x-ray diffraction · 3 distinct chains · 48% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, F	Creatinine amidohydrolase (EC 3.5.2.10)	protein	257	47% helix, 12% strand	P83772
C	Creatinine amidohydrolase (EC 3.5.2.10)	protein	258	48% helix, 12% strand	P83772
D, E	Creatinine amidohydrolase (EC 3.5.2.10)	protein	256	48% helix, 12% strand	P83772

Ligands and binding sites

ZN · Zinc ion · metal · 12 copies · chains A, B, C, D, E, F
CL · Chloride ion · ion · 6 copies · chains A, B, C, D, E, F

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

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	997	0.82	0.83	85	empty
2	997	0.78	0.80	61	empty
3	1013	0.77	0.79	63	empty
4	871	0.76	0.79	54	empty
5	55	0.74	0.99	14	empty

Interfaces

12 interfaces between chains.

B–C · 2061 Å² buried · 49 hydrogen bonds · protein-protein
D–E · 1952 Å² buried · 46 hydrogen bonds · protein-protein
A–F · 1947 Å² buried · 46 hydrogen bonds · protein-protein
E–F · 1479 Å² buried · 33 hydrogen bonds · protein-protein
A–B · 1479 Å² buried · 34 hydrogen bonds · protein-protein

Compared structures

3A6L · E122Q mutant creatininase, Zn-Zn type · the same entry in another collection · chain E against E, TM-score 1.00
P83772 · AlphaFold monomer V2.0 prediction for creatinine amidohydrolase (P83772) · a predicted model of the same protein · chain D 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 P83772
Elsewhere: RCSB PDB 3A6L · PDBe 3A6L · UniProt P83772

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