Structure of PDB 1lhw Chain A Binding Site BS02

Receptor Information
>1lhw Chain A (length=174) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNP
KDDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSV
LLEVDGEEVLRLRQVSGPKRHPIMRIALGGLLFPASNLRLPLVPALDGCL
RRDSWLDKQAEISASAPTSLRSCD
Ligand information
Ligand IDESM
InChIInChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1
InChIKeyCQOQDQWUFQDJMK-SSTWWWIQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O
CACTVS 3.341COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O
OpenEye OEToolkits 1.5.0CC12CCC3c4cc(c(cc4CCC3C1CCC2O)O)OC
ACDLabs 10.04Oc1cc4c(cc1OC)C3CCC2(C(CCC2O)C3CC4)C
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)OC
FormulaC19 H26 O3
Name1,3,5(10)-ESTRATRIEN-2,3,17-BETA-TRIOL 2-METHYL ETHER;
2-METHOXYESTRADIOL
ChEMBLCHEMBL299613
DrugBankDB02342
ZINCZINC000003818826
PDB chain1lhw Chain A Residue 301 [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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PDB1lhw Crystal structure of human sex hormone-binding globulin in complex with 2-methoxyestradiol reveals the molecular basis for high affinity interactions with C-2 derivatives of estradiol.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		S42 G58 D65 F67 L80 N82 V127 K134 I141
Binding residue
(residue number reindexed from 1)		S30 G46 D53 F55 L68 N70 V115 K119 I126
Annotation score1
Binding affinityMOAD: Kd=6.9nM
PDBbind-CN: -logKd/Ki=9.08,Kd=0.832nM
BindingDB: Kd=0.832000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:1lhw, PDBe:1lhw, PDBj:1lhw
PDBsum1lhw
PubMed12228253
UniProtP04278|SHBG_HUMAN Sex hormone-binding globulin (Gene Name=SHBG)

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