Structure of PDB 2q3y Chain A Binding Site BS02

Receptor Information
>2q3y Chain A (length=244) Species: 32644 (unidentified) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FLISILEAIEPEVVYAGYDNSQPDTTNYLLSSLNRLAGKQMVSVVKWAKA
LPGFRNLHLDDQMTLIQYSWMSLMAFSLGWRSYKHTNGQMLYFAPDLIFN
EERMQQSAMYDLCQGMRQISQEFVRLQVTYEEFLCMKVLLLLSTVPKDGL
KSQASFDEMRMNYIKELRRAIENNSSQNWQRFYQLTKLLDSMHDLVGGLL
QFCFYTFVQSQALSVEFPEMLVEIISDQLPKVMAGMAKPLLFHK
Ligand information
Ligand ID1CA
InChIInChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
InChIKeyZESRJSPZRDMNHY-YFWFAHHUSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C4C=C2C(C1CCC3(C(C(=O)CO)CCC3C1CC2)C)(C)CC4
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
OpenEye OEToolkits 1.5.0C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C
CACTVS 3.341C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[C]34C)[CH]1CC[CH]2C(=O)CO
OpenEye OEToolkits 1.5.0CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
FormulaC21 H30 O3
NameDESOXYCORTICOSTERONE;
4-PREGNEN-21-OL-3,20-DIONE;
DOC;
21-HYDROXYPROGESTERONE
ChEMBLCHEMBL1498
DrugBank
ZINCZINC000003833823
PDB chain2q3y Chain A Residue 247 [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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PDB2q3y Crystal structure of an ancient protein: evolution by conformational epistasis
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L29 L32 N33 Q39 M70 M108 M115 F204 C205 T208
Binding residue
(residue number reindexed from 1)		L30 L33 N34 Q40 M71 M109 M116 F202 C203 T206
Annotation score4
External links