Structure of PDB 5if6 Chain C Binding Site BS01

Receptor Information
>5if6 Chain C (length=134) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQSPALIASQSLGRCTQAKDREGWLALMADDVVIETPIGKSVTNPDGSGI
KGKEAVGAFWDTHIADDRVTVTCEETFPSSSPDEIAHILVAHAEFDGGFT
SEVRGVFTYRVNKAGLITNLRGYYNLDMMTFGNQ
Ligand information
Ligand ID3QZ
InChIInChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
InChIKeyDBPWSSGDRRHUNT-CEGNMAFCSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 12.01O=C1C=C4C(CC1)(C2C(C3C(C)(CC2)C(O)(C(=O)C)CC3)CC4)C
OpenEye OEToolkits 1.7.0CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O
OpenEye OEToolkits 1.7.0CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
CACTVS 3.370CC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
FormulaC21 H30 O3
Name(9beta)-17-hydroxypregn-4-ene-3,20-dione
ChEMBLCHEMBL1062
DrugBankDB14570
ZINCZINC000005434436
PDB chain5if6 Chain C Residue 201 [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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PDB5if6 Sampling and energy evaluation challenges in ligand binding protein design.
Resolution2.501 Å
Binding residue
(original residue number in PDB)		L12 A91 F107 Y124
Binding residue
(residue number reindexed from 1)		L12 A91 F107 Y124
Annotation score1
External links