Structure of PDB 1kdm Chain A Binding Site BS02

Receptor Information

>1kdm Chain A (length=177) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DPPAVHLSNGPGQEPIAVMTFDLTKITKTSSSFEVRTWDPEGVIFYGDTN
PKDDWFMLGLRDGRPEIQLHNHWAQLTVGAGPRLDDGRWHQVEVKMEGDS
VLLEVDGEEVLRLRQVSGPLTSKRHPIMRIALGGLLFPASNLRLPLVPAL
DGCLRRDSWLDKQAEISASAPTSLRSC

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

1kdm Chain A 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	1kdm Resolution of a disordered region at the entrance of the human sex hormone-binding globulin steroid-binding site.
Resolution	2.35 Å
Binding residue (original residue number in PDB)	T40 S41 S42 D65 F67 N82 K134 M139
Binding residue (residue number reindexed from 1)	T29 S30 S31 D54 F56 N71 K123 M128
Annotation score	4
Binding affinity	BindingDB: IC50=3.8nM,Kd=0.182000nM

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:1kdm, PDBe:1kdm, PDBj:1kdm
PDBsum	1kdm
PubMed	12054810
UniProt	P04278\|SHBG_HUMAN Sex hormone-binding globulin (Gene Name=SHBG)

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