Structure of PDB 4uqh Chain A

Receptor sequence

>4uqhA (length=443) Species: 5693 (Trypanosoma cruzi)

KGKLPPVYPVTVPFLGHIVQFGKNPLEFMQRCKRDLKSGVFTISIGGQRV
TIVGDPHEHSRFFSPRNEILSPREVYTIMTPVFGEGVAYAAPYPRMREQL
NFLAEELTIAKFQNFVPAIQHEVRKFMAENWKEDEGVINLLEDCGAMIIN
TACQCLFGEDLRKRLNARHFAQLLSKMESSLIPAAVFMPWLLRLPLPQSA
RCREARAELQKILGEIIVAREKETSDLLGGLLKAVYRDGTRMSLHEVCGM
IVAAMFAGQHTSTITTSWSMLHLMHPKNKKWLDKLHKEIDEFPAQLNYDN
VMDEMPFAERCVRESIRRDPPLLMVMRMVKAEVKVGSYVVPKGDIIACSP
LLSHHDEEAFPNPRLWDPERDEKVDGAFIGFGAGVHKCIGQKFALLQVKT
ILATAFREYDFQLLRDEVPDPDYHTMVVGPTLNQCLVKYTRKK

3D structure

• PDB: 4uqh 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency.
• Chain: A
• Resolution: 2.43 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): S296
• Catalytic site (residue number reindexed from 1): S262
• 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	HEM	A	Y116 L127 A291 T295 L356 R361 G414 F415 G416 A417 H420 K421 C422 I423 G424	Y89 L100 A257 T261 L322 R327 G380 F381 G382 A383 H386 K387 C388 I389 G390
BS02	25S	A	F48 M106 A291 L356 M358 M360 M460	F21 M79 A257 L322 M324 M326 M426	MOAD: Kd=240nM

Gene Ontology

Molecular Function

• GO:0004497 monooxygenase activity
• GO:0005506 iron ion binding
• GO:0008398 sterol 14-demethylase activity
• GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
• GO:0020037 heme binding
• GO:0046872 metal ion binding

Biological Process

• GO:0016126 sterol biosynthetic process

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:4uqh, PDBe:4uqh, PDBj:4uqh
• PDBsum: 4uqh
• PubMed: 25101801
• UniProt: Q7Z1V1|CP51_TRYCC Sterol 14-alpha demethylase (Gene Name=CYP51)