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Structure of PDB 4gl5 Chain A Binding Site BS02

Receptor Information
>4gl5 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 IDG29
InChIInChI=1S/C23H28O3/c1-4-5-12-26-20-14-16-17-6-7-21(25)23(17,3)11-9-18(16)22(2)10-8-15(24)13-19(20)22/h8,10,13,16-18,20H,6-7,9,11-12,14H2,1-3H3/t16-,17-,18-,20+,22+,23-/m0/s1
InChIKeyGNDYBZKXORBCFO-KVAKACLVSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC#CCO[CH]1C[CH]2[CH]3CCC(=O)[C]3(C)CC[CH]2[C]4(C)C=CC(=O)C=C14
OpenEye OEToolkits 1.7.6CC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)C=C4)C)C
OpenEye OEToolkits 1.7.6CC#CCOC1CC2C3CCC(=O)C3(CCC2C4(C1=CC(=O)C=C4)C)C
ACDLabs 12.01O=C4C3(CCC2C1(C=CC(=O)C=C1C(OCC#CC)CC2C3CC4)C)C
CACTVS 3.370CC#CCO[C@@H]1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]4(C)C=CC(=O)C=C14
FormulaC23 H28 O3
Name(6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione
ChEMBLCHEMBL2179109
DrugBank
ZINCZINC000095576292
PDB chain4gl5 Chain A Residue 601 [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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PDB4gl5 Novel aromatase inhibitors by structure-guided design.
Resolution3.48 Å
Binding residue
(original residue number in PDB)		R115 I133 F221 W224 D309 T310 V370 L372 M374 L477 S478
Binding residue
(residue number reindexed from 1)		R71 I89 F177 W180 D265 T266 V326 L328 M330 L433 S434
Annotation score1
Binding affinityBindingDB: IC50=112.3nM
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:4gl5, PDBe:4gl5, PDBj:4gl5
PDBsum4gl5
PubMed22951074
UniProtP11511|CP19A_HUMAN Aromatase (Gene Name=CYP19A1)

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