Structure of PDB 1vpo Chain H Binding Site BS01

Receptor Information
>1vpo Chain H (length=221) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVKLVESGGGLVKPGGSLKLSCAASGFTFSRYALSWVRQTADKRLEWVAS
IVSGGNTYYSGSVKGRFTISRDIARNILYLQMSSLRSEDTAMYYCARAYY
GYVGLVHWGQGTLVTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGY
FPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTC
NVAHPASSTKVDKKIVPRDCG
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 chain1vpo Chain H Residue 1010 [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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PDB1vpo Crystal Structure of an in Vitro Affinity- and Specificity-matured Anti-testosterone Fab in Complex with Testosterone. IMPROVED AFFINITY RESULTS FROM SMALL STRUCTURAL CHANGES WITHIN THE VARIABLE DOMAINS
Resolution2.15 Å
Binding residue
(original residue number in PDB)		S50 Y58 A98 Y102 G104 L105
Binding residue
(residue number reindexed from 1)		S50 Y58 A98 Y102 G104 L105
Annotation score4
Binding affinityMOAD: Kd=0.000000064M
External links