Structure of PDB 4qt2 Chain A Binding Site BS01

Receptor Information
>4qt2 Chain A (length=122) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FEKVELTADGGVIKTILKKGDEGEENIPKKGNEVTVHYVGKLESTGKVFD
SSFDRNVPFKFHLEQGEVIKGWDICVSSMRKNEKCLVRIESMYGYGDEGC
GESIPGNSVLLFEIELLSFREL
Ligand information
Ligand IDRAP
InChIInChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
InChIKeyQFJCIRLUMZQUOT-HPLJOQBZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]1CC[C@H]2C[C@@H](C(=CC=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)C)OC
CACTVS 3.341CO[CH]1C[CH](CC[CH]1O)C[CH](C)[CH]2CC(=O)[CH](C)C=C(C)[CH](O)[CH](OC)C(=O)[CH](C)C[CH](C)C=CC=CC=C(C)[CH](C[CH]3CC[CH](C)[C](O)(O3)C(=O)C(=O)N4CCCC[CH]4C(=O)O2)OC
ACDLabs 10.04O=C2C(C)CC(C=CC=CC=C(C)C(OC)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 1.5.0CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC
CACTVS 3.341CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@@H](C)[C@@H]2CC(=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(C)/[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC
FormulaC51 H79 N O13
NameRAPAMYCIN IMMUNOSUPPRESSANT DRUG
ChEMBLCHEMBL413
DrugBankDB00877
ZINCZINC000169289388
PDB chain4qt2 Chain A Residue 202 [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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PDB4qt2 Two crystal structures of the FK506-binding domain of Plasmodium falciparum FKBP35 in complex with rapamycin at high resolution
Resolution1.44 Å
Binding residue
(original residue number in PDB)		Y44 D56 F65 G72 E73 V74 I75 W78 Y101
Binding residue
(residue number reindexed from 1)		Y38 D50 F59 G66 E67 V68 I69 W72 Y95
Annotation score1
Binding affinityMOAD: ic50=0.48uM
PDBbind-CN: -logKd/Ki=6.32,IC50=0.48uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y44 F55 D56 I75 Y101 F118
Catalytic site (residue number reindexed from 1) Y38 F49 D50 I69 Y95 F112
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity

View graph for
Molecular Function
External links
PDB RCSB:4qt2, PDBe:4qt2, PDBj:4qt2
PDBsum4qt2
PubMed26057671
UniProtQ8I4V8|FKB35_PLAF7 Peptidyl-prolyl cis-trans isomerase FKBP35 (Gene Name=FKBP35)

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