Structure of PDB 5jl6 Chain A Binding Site BS02

Receptor Information
>5jl6 Chain A (length=452) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSIPGPGYCMGIGPLISHGRFLWMGIGSACNYYNRVYGEFMRVWISGEET
LIISKSSSMFHIMKHNHYSSRFGSKLGLQCIGMHEKGIIFNNNPELWKTT
RPFFMKALSGPGLVRMVTVCAESLKTHLDRLEEVTNESGYVDVLTLLRRV
MLDTSNTLFLRIPLDESAIVVKIQGYFDAWQALLIKPDIFFKISWLYKKY
EKSVKDLKDAIEVLIAEKRRRISTEEKLEECMDFATELILAEKRGDLTRE
NVNQCILEMLIAAPDTMSVSLFFMLFLIAKHPNVEEAIIKEIQTVIGERD
IKIDDIQKLKVMENFIYESMRYQPVVDLVMRKALEDDVIDGYPVKKGTNI
ILNIGRMHRLEFFPKPNEFTLENFAKNVPYRYFQPFGFGPRGCAGKYIAM
VMMKAILVTLLRRFHVKTLQGQCVESIQKIHDLSLHPDETKNMLEMIFTP
RN
Ligand information
Ligand IDASD
InChIInChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKeyAEMFNILZOJDQLW-QAGGRKNESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C
OpenEye OEToolkits 1.7.0C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
ACDLabs 12.01O=C3CCC4C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C
CACTVS 3.370C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CCC2=O
CACTVS 3.370C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O
FormulaC19 H26 O2
Name4-ANDROSTENE-3-17-DIONE
ChEMBLCHEMBL274826
DrugBankDB01536
ZINCZINC000004428526
PDB chain5jl6 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5jl6 Testosterone complex and non-steroidal ligands of human aromatase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R115 W224 D309 T310 L372 M374
Binding residue
(residue number reindexed from 1)		R71 W180 D265 T266 L328 M330
Annotation score5
Binding affinityBindingDB: IC50=300nM,Ki=20nM
Enzymatic activity
Catalytic site (original residue number in PDB) T310 F430 C437
Catalytic site (residue number reindexed from 1) T266 F386 C393
Enzyme Commision number 1.14.14.14: aromatase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0009055 electron transfer activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016712 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
GO:0070330 aromatase activity
Biological Process
GO:0002677 negative regulation of chronic inflammatory response
GO:0006629 lipid metabolic process
GO:0006694 steroid biosynthetic process
GO:0006703 estrogen biosynthetic process
GO:0006710 androgen catabolic process
GO:0006949 syncytium formation
GO:0008209 androgen metabolic process
GO:0008585 female gonad development
GO:0010760 negative regulation of macrophage chemotaxis
GO:0016125 sterol metabolic process
GO:0030540 female genitalia development
GO:0030879 mammary gland development
GO:0032355 response to estradiol
GO:0060065 uterus development
GO:0060736 prostate gland growth
GO:0061370 testosterone biosynthetic process
GO:2000866 positive regulation of estradiol secretion
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5jl6, PDBe:5jl6, PDBj:5jl6
PDBsum5jl6
PubMed29476820
UniProtP11511|CP19A_HUMAN Aromatase (Gene Name=CYP19A1)

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