Structure of PDB 3p99 Chain A Binding Site BS02

Receptor Information
>3p99 Chain A (length=448) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLPPVYPVTVPILGHIIQFGKSPLGFMQECKRQLKSGIFTINIVGKRVT
IVGDPHEHSRFFLPRNEVLSPREVYSFMVPVFGEGVAYAAPYPRMREQLN
FLAEELTIAKFQNFVPAIQHEVRKFMAANWDKDEGEINLLEDCSTMIINT
ACQCLFGEDLRKRLDARRFAQLLAKMESSLIPAAVFLPILLKLPLPQSAR
CHEARTELQKILSEIIIARKEEEVNKDSSTSDLLSGLLSAVYRDGTPMSL
HEVCGMIVAAMFAGQHTSSITTTWSMLHLMHPANVKHLEALRKEIEEFPA
QLNYNNVMDEMPFAERCARESIRRDPPLLMLMRKVMADVKVGSYVVPKGD
IIACSPLLSHHDEEAFPEPRRWDPERDEKVEGAFIGFGAGVHKCIGQKFG
LLQVKTILATAFRSYDFQLLRDEVPDPDYHTMVVGPTASQCRVKYIRR
Ligand information
Ligand IDLNP
InChIInChI=1S/C33H54O/c1-22(2)9-8-10-23(3)25-16-20-33(21-24-11-12-24)27-13-14-28-30(4,5)29(34)17-18-31(28,6)26(27)15-19-32(25,33)7/h13,21-23,25-26,28-29,34H,8-12,14-20H2,1-7H3/t23-,25-,26-,28-,29+,31-,32-,33-/m1/s1
InChIKeyJMJLBCGVSMHFQK-SIDBGHOXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)CCCC(C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C=C5CC5
ACDLabs 12.01OC5C(C1C(C3C(=CC1)C4(\C=C2/CC2)C(CC3)(C)C(C(C)CCCC(C)C)CC4)(C)CC5)(C)C
CACTVS 3.370CC(C)CCC[CH](C)[CH]1CC[C]2(C=C3CC3)C4=CC[CH]5C(C)(C)[CH](O)CC[C]5(C)[CH]4CC[C]12C
CACTVS 3.370CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C=C3CC3)C4=CC[C@@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]12C
OpenEye OEToolkits 1.7.0C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@H]3C2=CC[C@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=C5CC5
FormulaC33 H54 O
Name(3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanost-7-en-3-ol
ChEMBL
DrugBank
ZINCZINC000095920578
PDB chain3p99 Chain A Residue 490 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p99 Structural complex of sterol 14alpha-demethylase (CYP51) with 14alpha-methylenecyclopropyl-delta7-24, 25-dihydrolanosterol
Resolution3.0 Å
Binding residue
(original residue number in PDB)		Y103 A115 Y116 M284 A287 A291 L356 M358
Binding residue
(residue number reindexed from 1)		Y75 A87 Y88 M256 A259 A263 L328 M330
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.13.70: Transferred entry: 1.14.14.154.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008398 sterol 14-demethylase activity
GO:0016491 oxidoreductase 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:0016125 sterol metabolic process
GO:0044091 membrane biogenesis
Cellular Component
GO:0005635 nuclear envelope
GO:0005783 endoplasmic reticulum

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3p99, PDBe:3p99, PDBj:3p99
PDBsum3p99
PubMed22135275
UniProtQ385E8

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