Structure of PDB 1f5f Chain A Binding Site BS04

Receptor Information

>1f5f Chain A (length=172) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

PPAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTNP
KDDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDSV
LLEVDGEEVLRLRQVSGPLHPIMRIALGGLLFPASNLRLPLVPALDGCLR
RDSWLDKQAEISASAPTSLRSC

Ligand information

Ligand ID

DHT

InChI

InChI=1S/C19H30O2/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/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

InChIKey

NVKAWKQGWWIWPM-ABEVXSGRSA-N

SMILES

Software	SMILES
CACTVS 3.341	C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 1.5.0	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
CACTVS 3.341	C[C]12CC[CH]3[CH](CC[CH]4CC(=O)CC[C]34C)[CH]1CC[CH]2O
OpenEye OEToolkits 1.5.0	CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C
ACDLabs 10.04	O=C2CC1CCC3C(C1(C)CC2)CCC4(C3CCC4O)C

Formula

C19 H30 O2

Name

5-ALPHA-DIHYDROTESTOSTERONE

PDB chain

1f5f Chain A Residue 253 [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	1f5f Steroid-binding specificity of human sex hormone-binding globulin is influenced by occupancy of a zinc-binding site.
Resolution	1.7 Å
Binding residue (original residue number in PDB)	S41 S42 D65 F67 N82 V105 M107
Binding residue (residue number reindexed from 1)	S29 S30 D53 F55 N70 V93 M95
Annotation score	4
Binding affinity	BindingDB: IC50=3.8nM,Kd=0.182000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1f5f, PDBe:1f5f, PDBj:1f5f
PDBsum	1f5f
PubMed	10859323
UniProt	P04278\|SHBG_HUMAN Sex hormone-binding globulin (Gene Name=SHBG)

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