Structure of PDB 3ld6 Chain B Binding Site BS05

Receptor Information
>3ld6 Chain B (length=444) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKSPPYIFSPIPFLGHAIAFGKSPIEFLENAYEKYGPVFSFTMVGKTFTY
LLGSDAAALLFNSKNEDLNAEDVYSRLTTPVFGKGVAYDVPNPVFLEQKK
MLKSGLNIAHFKQHVSIIEKETKEYFESWGESGEKNVFEALSELIILTAS
HCLHGKEIRSQLNEKVAQLYADLDGGFSHAAWLLPGWLPLPSFRRRDRAH
REIKDIFYKAIQKRRQSQEKIDDILQTLLDATYKDGRPLTDDEVAGMLIG
LLLAGQHTSSTTSAWMGFFLARDKTLQKKCYLEQKTVCGENLPPLTYDQL
KDLNLLDRCIKETLRLRPPIMIMMRMARTPQTVAGYTIPPGHQVCVSPTV
NQRLKDSWVERLDFNPDRYLQDNPASGEKFAYVPFGAGRHRCIGENFAYV
QIKTIWSTMLRLYEFDLIDGYFPTVNYTTMIHTPENPVIRYKRR
Ligand information
Ligand IDKKK
InChIInChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
InChIKeyXMAYWYJOQHXEEK-OZXSUGGESA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(=O)N1CCN(CC1)c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
CACTVS 3.352CC(=O)N1CCN(CC1)c2ccc(OC[CH]3CO[C](Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2
OpenEye OEToolkits 1.7.0CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@H]3CO[C@](O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl
OpenEye OEToolkits 1.7.0CC(=O)N1CCN(CC1)c2ccc(cc2)OCC3COC(O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl
FormulaC26 H28 Cl2 N4 O4
Name1-acetyl-4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine
ChEMBLCHEMBL75
DrugBank
ZINCZINC000000643138
PDB chain3ld6 Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3ld6 Structural basis of human CYP51 inhibition by antifungal azoles.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y131 F234 W239 G307 A311 T315 I379
Binding residue
(residue number reindexed from 1)		Y74 F177 W182 G250 A254 T258 I322
Annotation score1
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

View graph for
Molecular Function
External links
PDB RCSB:3ld6, PDBe:3ld6, PDBj:3ld6
PDBsum3ld6
PubMed20149798
UniProtQ16850|CP51A_HUMAN Lanosterol 14-alpha demethylase (Gene Name=CYP51A1)

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