Structure of PDB 6mdq Chain A Binding Site BS01

Receptor Information
>6mdq Chain A (length=580) Species: 9796 (Equus caballus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KSEIAHRFNDLGEKHFKGLVLVAFSQYLQQCPFEDHVKLVNEVTEFAKKC
AADESAENCDKSLHTLFGDKLCTVATLRATYGELADCCEKQEPERNECFL
THKDDHPNLPKLKPEPDAQCAAFQEDPDKFLGKYLYEVARRHPYFYGPEL
LFHAEEYKADFTECCPADDKLACLIPKLDALKERILLSSAKERLKCSSFQ
NFGERAVKAWSVARLSQKFPKADFAEVSKIVTDLTKVHKECCHGDLLECA
DDRADLAKYICEHQDSISGKLKACCDKPLLQKSHCIAEVKEDDLPSDLPA
LAADFAEDKEICKHYKDAKDVFLGTFLYEYSRRHPDYSVSLLLRIAKTYE
ATLEKCCAEADPPACYRTVFDQFTPLVEEPKSLVKKNCDLFEEVGEYDFQ
NALIVRYTKKAPQVSTPTLVEIGRTLGKVGSRCCKLPESERLPCSENHLA
LALNRLCVLHEKTPVSEKITKCCTDSLAERRPCFSALELDEGYVPKEFKA
ETFTFHADICTLPEDEKQIKKQSALAELVKHKPKATKEQLKTVLGNFSAF
VAKCCGAEDKEACFAEEGPKLVASSQLALA
Ligand information
Ligand IDTES
InChIInChI=1S/C19H28O2/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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
InChIKeyMUMGGOZAMZWBJJ-DYKIIFRCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2O
ACDLabs 10.04O=C4C=C3C(C2CCC1(C(CCC1O)C2CC3)C)(C)CC4
FormulaC19 H28 O2
NameTESTOSTERONE
ChEMBLCHEMBL386630
DrugBankDB00624
ZINCZINC000118912393
PDB chain6mdq Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mdq Testosterone meets albumin - the molecular mechanism of sex hormone transport by serum albumins.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R208 A212 G327 E353
Binding residue
(residue number reindexed from 1)		R205 A209 G324 E350
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=3.44,Kd=367uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0005504 fatty acid binding
GO:0008289 lipid binding
GO:0015643 toxic substance binding
GO:0019825 oxygen binding
GO:0030170 pyridoxal phosphate binding
GO:0046872 metal ion binding
GO:1903981 enterobactin binding
Biological Process
GO:0009267 cellular response to starvation
GO:0051902 negative regulation of mitochondrial depolarization
GO:0072732 cellular response to calcium ion starvation
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6mdq, PDBe:6mdq, PDBj:6mdq
PDBsum6mdq
PubMed30842823
UniProtP35747|ALBU_HORSE Albumin (Gene Name=ALB)

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