Structure of PDB 3jus Chain A

Receptor sequence

>3jusA (length=445) Species: 9606 (Homo sapiens)

VKSPPYIFSPIPFLGHAIAFGKSPIEFLENAYEKYGPVFSFTMVGKTFTY
LLGSDAAALLFNSKNEDLNAEDVYSRLTTPVFGKGVAYDVPNPVFLEQKK
MLKSGLNIAHFKQHVSIIEKETKEYFESWGESGEKNVFEALSELIILTAS
HCLHGKEIRSQLNEKVAQLYADLDGGFSHAAWLLPGWLPLPSFRRRDRAH
REIKDIFYKAIQKRRQSQEKIDDILQTLLDATYKDGRPLTDDEVAGMLIG
LLLAGQHTSSTTSAWMGFFLARDKTLQKKCYLEQKTVCGENLPPLTYDQL
KDLNLLDRCIKETLRLRPPIMIMMRMARTPQTVAGYTIPPGHQVCVSPTV
NQRLKDSWVERLDFNPDRYLQDNPASGEKFAYVPFGAGRHRCIGENFAYV
QIKTIWSTMLRLYEFDLIDGYFPTVNYTTMIHTPENPVIRYKRRS

3D structure

• PDB: 3jus Structural basis of human CYP51 inhibition by antifungal azoles.
• Chain: A
• Resolution: 2.9 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): T315 F442 C449
• Catalytic site (residue number reindexed from 1): T258 F385 C392
• Enzyme Commision number: 1.14.14.154: sterol 14alpha-demethylase.

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	GLC	A	Y63 Y92	Y6 Y35
BS02	GLC	A	Y478 N493	Y421 N436
BS03	ECL	A	Y131 L134 F139 G307 A311 T315 I377	Y74 L77 F82 G250 A254 T258 I320	BindingDB: IC50=50nM
BS04	HEM	A	Y131 Y145 F152 K156 L308 T315 P376 I377 M380 R382 P441 F442 H447 C449 I450 G451	Y74 Y88 F95 K99 L251 T258 P319 I320 M323 R325 P384 F385 H390 C392 I393 G394
BS05	ECN	A	Y131 L134 F234 G307 A311 I377	Y74 L77 F177 G250 A254 I320

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0005506 iron ion binding
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
• GO:0020037 heme binding

External links

• PDB: RCSB:3jus, PDBe:3jus, PDBj:3jus
• PDBsum: 3jus
• PubMed: 20149798
• UniProt: Q16850|CP51A_HUMAN Lanosterol 14-alpha demethylase (Gene Name=CYP51A1)