Structure of PDB 6itp Chain A Binding Site BS01

Receptor Information
>6itp Chain A (length=125) Species: 9837 (Camelus bactrianus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QVQLQESGGGSVQAGGSLRLSCVVSGNTGSTGYWAWFRQGPTEREGVAAT
YTAGSGTSMTYYADSVKGRFTISQDNAKKTLYLQMNSLKPEDTGMYRCAS
TRFAGRWYRDSEYRAWGQGTQVTVS
Ligand information
Ligand IDHCY
InChIInChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKeyJYGXADMDTFJGBT-VWUMJDOOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
CACTVS 3.341C[C]12CCC(=O)C=C1CC[CH]3[CH]4CC[C](O)(C(=O)CO)[C]4(C)C[CH](O)[CH]23
CACTVS 3.341C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@H]23
OpenEye OEToolkits 1.5.0C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
ACDLabs 10.04O=C(CO)C3(O)C2(CC(O)C4C1(C(=CC(=O)CC1)CCC4C2CC3)C)C
FormulaC21 H30 O5
Name(11alpha,14beta)-11,17,21-trihydroxypregn-4-ene-3,20-dione;
CORTISOL
ChEMBLCHEMBL389621
DrugBankDB00741
ZINCZINC000013540519
PDB chain6itp Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6itp Structural insights into the mechanism of single domain VHH antibody binding to cortisol.
Resolution1.572 Å
Binding residue
(original residue number in PDB)		T28 G29 S30 T31 G32 W34 T53 N77 S101 T102
Binding residue
(residue number reindexed from 1)		T28 G29 S30 T31 G32 W34 T52 N76 S100 T101
Annotation score1
Binding affinityMOAD: Kd=22.4uM
PDBbind-CN: -logKd/Ki=4.65,Kd=22.4uM
External links