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Structure of PDB 4uhl Chain G Binding Site BS04

Receptor Information

>4uhl Chain G (length=445) Species: 9606 (Homo sapiens)

GKLPPYIFSPIPFLGHAIAFGKSPIEFLENAYEKYGPVFSFTMVGKTFTY
LLGSDAAALLFNSKNEDLNAEDVYSRLTTPVFGKGVAYDVPNPVFLEQKK
MLKSGLNIAHFKQHVSIIEKETKEYFESWGESGEKNVFEALSELIILTAS
HCLHGKEIRSQLNEKVAQLYADLDGGFSHAAWLLPGWLPLPSFRRRDRAH
REIKDIFYKAIQKRRQSQEKIDDILQTLLDATYKDGRPLTDDEVAGMLIG
LLLAGQHTSSTTSAWMGFFLARDKTLQKKCYLEQKTVCGENLPPLTYDQL
KDLNLLDRCIKETLRLRPPIMIMMRMARTPQTVAGYTIPPGHQVCVSPTV
NQRLKDSWVERLDFNPDRYLQDNPASGEKFAYVPFGAGRHRCIGENFAYV
QIKTIWSTMLRLYEFDLIDGYFPTVNYTTMIHTPENPVIRYKRRS

Ligand information

• Ligand ID: VFV
• InChI: InChI=1S/C32H23F2N5O2/c33-26-13-10-21(11-14-26)25-12-15-27(28(34)18-25)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/t29-/m0/s1
• InChIKey: YTJXXDVLDUKYHV-LJAQVGFWSA-N
• SMILES:
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5ccc(cc5F)c6ccc(cc6)F
  CACTVS 3.370: Fc1ccc(cc1)c2ccc([CH](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6ccccc6)c(F)c2
  CACTVS 3.370: Fc1ccc(cc1)c2ccc([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6ccccc6)c(F)c2
  ACDLabs 12.01: Fc1ccc(cc1)c2ccc(c(F)c2)C(NC(=O)c5ccc(c3nnc(o3)c4ccccc4)cc5)Cn6ccnc6
  OpenEye OEToolkits 1.7.6: c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4ccnc4)c5ccc(cc5F)c6ccc(cc6)F
• Formula: C32 H23 F2 N5 O2
• Name: N-[(1R)-1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
• ChEMBL: CHEMBL3629567
• ZINC: ZINC000098209524
• PDB chain: 4uhl Chain G Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4uhl Human Sterol 14Alpha-Demethylase (Cyp51) as a Target for Anticancer Chemotherapy: Towards Structure-Aided Drug Design.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): F77 M100 V101 F105 Y107 H236 W239 I379 M381
• Binding residue (residue number reindexed from 1): F20 M43 V44 F48 Y50 H179 W182 I322 M324
• Annotation score: 1
• Binding affinity: MOAD: Kd=103nM
  BindingDB: Kd=90nM,IC50=24400nM

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.

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:4uhl, PDBe:4uhl, PDBj:4uhl
• PDBsum: 4uhl
• PubMed: 27313059
• UniProt: Q16850|CP51A_HUMAN Lanosterol 14-alpha demethylase (Gene Name=CYP51A1)

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