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Receptor Information

>8fw0 Chain D (length=193) Species: 485 (Neisseria gonorrhoeae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KTKEHLMLAALETFYRKGIARTSLNEIAQAAGVTRGALYWHFKNKEDLFD
ALFQRICDDIENCIGGSWTVFRHTLLHFFERLQSNDIHYKFHNILFLKCE
HTEQNAAVIAIARKHQAIWREKITAVLTEAVENQDLADDLDKETAVIFIK
STLDGLIWRWFSSGESFDLGKTAPRIIGIMMDNLENHPCLRRK

Ligand ID

EST

InChI

InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

InChIKey

VOXZDWNPVJITMN-ZBRFXRBCSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC12CCC3c4ccc(cc4CCC3C1CCC2O)O
OpenEye OEToolkits 1.5.0	C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O
CACTVS 3.341	C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.341	C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
ACDLabs 10.04	Oc1cc4c(cc1)C3CCC2(C(CCC2O)C3CC4)C

Formula

C18 H24 O2

Name

ESTRADIOL

PDB chain

8fw0 Chain D Residue 301 [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	8fw0 Structure of Neisseria gonorrhoeae transcriptional regulator, MtrR, bound to beta-estradiol, at 2.37 Angstroms resolution
Resolution	2.37 Å
Binding residue (original residue number in PDB)	T91 L92 F95 W136 I140 L170
Binding residue (residue number reindexed from 1)	T74 L75 F78 W119 I123 L153
Annotation score	4

Enzyme Commision number

PDB	RCSB:8fw0, PDBe:8fw0, PDBj:8fw0
PDBsum	8fw0
PubMed	38326294
UniProt	P39897\|MTRR_NEIGO HTH-type transcriptional regulator MtrR (Gene Name=mtrR)

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Structure of PDB 8fw0 Chain D Binding Site BS01