Structure of PDB 5jl9 Chain A Binding Site BS01

Receptor Information

>5jl9 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 ID

HEM

InChI

InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

InChIKey

KABFMIBPWCXCRK-RGGAHWMASA-L

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385	CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5\|6\|N2=C1C=c7n5c(=CC8=N\|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01	C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O

Formula

C34 H32 Fe N4 O4

Name

PROTOPORPHYRIN IX CONTAINING FE;
HEME

PDB chain

5jl9 Chain A Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5jl9 Testosterone complex and non-steroidal ligands of human aromatase.
Resolution	3.1 Å
Binding residue (original residue number in PDB)	R115 I132 W141 R145 A306 V373 R375 F430 R435 G436 C437 M447
Binding residue (residue number reindexed from 1)	R71 I88 W97 R101 A262 V329 R331 F386 R391 G392 C393 M403
Annotation score	1

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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Cellular Component

External links

PDB	RCSB:5jl9, PDBe:5jl9, PDBj:5jl9
PDBsum	5jl9
PubMed	29476820
UniProt	P11511\|CP19A_HUMAN Aromatase (Gene Name=CYP19A1)

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