Structure of PDB 2fap Chain B Binding Site BS01

Receptor Information
>2fap Chain B (length=94) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VAILWHEMWHEGLEEASRLYFGERNVKGMFEVLEPLHAMMERGPQTLKET
SFNQAYGRDLMEAQEWCRKYMKSGNVKDLTQAWDLYYHVFRRIS
Ligand information
Ligand IDRAD
InChIInChI=1S/C52H81NO13/c1-11-64-43-29-39-22-20-37(8)52(61,66-39)49(58)50(59)53-24-16-15-19-40(53)51(60)65-44(34(5)27-38-21-23-41(54)45(28-38)62-9)30-42(55)33(4)26-36(7)47(57)48(63-10)46(56)35(6)25-31(2)17-13-12-14-18-32(43)3/h12-14,17-18,26,31,33-35,37-41,43-45,47-48,54,57,61H,11,15-16,19-25,27-30H2,1-10H3/b14-12+,17-13+,32-18+,36-26+/t31-,33-,34-,35-,37-,38+,39+,40+,41-,43+,44+,45-,47-,48+,52-/m1/s1
InChIKeyGPZGXSFHPLUMHE-JQEUAWNDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCO[CH]1C[CH]2CC[CH](C)[C](O)(O2)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH](CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C1C)[CH](C)C[CH]4CC[CH](O)[CH](C4)OC
ACDLabs 10.04O=C2C(C)CC(C=CC=CC=C(C)C(OCC)CC4OC(O)(C(=O)C(=O)N3C(C(=O)OC(C(C)CC1CCC(O)C(OC)C1)CC(=O)C(C=C(C)C(O)C2OC)C)CCCC3)C(CC4)C)C
OpenEye OEToolkits 1.7.5CCOC1CC2CCC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(CC(=O)C(C=C(C(C(C(=O)C(CC(C=CC=CC=C1C)C)C)OC)O)C)C)C(C)CC4CCC(C(C4)OC)O)O)C
CACTVS 3.385CCO[C@H]\1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(C)/[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C\1C)[C@H](C)C[C@@H]4CC[C@@H](O)[C@@H](C4)OC
OpenEye OEToolkits 1.7.5CCO[C@H]\1C[C@@H]2CC[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](CC(=O)[C@@H](/C=C(/[C@H]([C@H](C(=O)[C@@H](C[C@@H](/C=C/C=C/C=C1\C)C)C)OC)O)\C)C)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)O)C
FormulaC52 H81 N O13
NameC49-METHYL RAPAMYCIN
ChEMBLCHEMBL4287588
DrugBank
ZINCZINC000169736463
PDB chain2fap Chain A Residue 108 [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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PDB2fap Refined structure of the FKBP12-rapamycin-FRB ternary complex at 2.2 A resolution.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L2031 S2035 R2036 F2039 D2102 Y2105 F2108
Binding residue
(residue number reindexed from 1)		L13 S17 R18 F21 D84 Y87 F90
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0044877 protein-containing complex binding

View graph for
Molecular Function
External links
PDB RCSB:2fap, PDBe:2fap, PDBj:2fap
PDBsum2fap
PubMed10089303
UniProtP42345|MTOR_HUMAN Serine/threonine-protein kinase mTOR (Gene Name=MTOR)

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