Structure of PDB 4p6w Chain A Binding Site BS02

Receptor Information
>4p6w Chain A (length=252) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQLTPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQVIAAV
KWAKAIPGFRNLHLDDQMTLLQYSWMALMAFALGWRSYRQSSANLLYFAP
DLIINEQRMTLPCMYDQCKHMLYVSSELHRLQVSYEEYLCMKVLLLLSTI
PKDGLKSQELFDEIRMTYIKELGAAIVAREGNSSQNWQRFYQLTKLLDSM
HEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFH
QK
Ligand information
Ligand IDMOF
InChIInChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1
InChIKeyWOFMFGQZHJDGCX-ZULDAHANSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C
CACTVS 3.341C[CH]1C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(Cl)[CH](O)C[C]2(C)[C]1(OC(=O)c5occc5)C(=O)CCl
ACDLabs 10.04ClCC(=O)C5(OC(=O)c1occc1)C4(C)CC(O)C3(Cl)C2(C=CC(=O)C=C2CCC3C4CC5C)C
CACTVS 3.341C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c5occc5)C(=O)CCl
OpenEye OEToolkits 1.5.0CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)c5ccco5)C)O)Cl)C
FormulaC27 H30 Cl2 O6
NameMOMETASONE FUROATE
ChEMBLCHEMBL1161
DrugBankDB14512
ZINCZINC000003938677
PDB chain4p6w Chain A Residue 801 [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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PDB4p6w Structures and mechanism for the design of highly potent glucocorticoids.
Resolution1.951 Å
Binding residue
(original residue number in PDB)		M560 L563 N564 G567 Q570 M601 M604 F623 M639 C643 C736 F749
Binding residue
(residue number reindexed from 1)		M35 L38 N39 G42 Q45 M76 M79 F98 M114 C118 C211 F224
Annotation score1
Binding affinityMOAD: Ki=0.7nM
PDBbind-CN: -logKd/Ki=9.15,Ki=0.7nM
BindingDB: Ki=0.700000nM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4p6w, PDBe:4p6w, PDBj:4p6w
PDBsum4p6w
PubMed24763108
UniProtP04150|GCR_HUMAN Glucocorticoid receptor (Gene Name=NR3C1)

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