Structure of PDB 4nnr Chain A Binding Site BS01

Receptor Information
>4nnr Chain A (length=102) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HCPIKSRKGDVLHMHYTGKLEDGTEFDSSLPQNQPFVFSLGTGQVIKGWD
QGLLGMCEGEKRKLVIPSELGYGERGAPPKIPGGATLVFEVELLKIERRT
EL
Ligand information
Ligand IDFK5
InChIInChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
InChIKeyQJJXYPPXXYFBGM-LFZNUXCKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC
CACTVS 3.341CO[C@@H]1C[C@@H](CC[C@H]1O)/C=C(C)/[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C\C(=C\[C@@H](CC=C)C(=O)C[C@H](O)[C@H]2C)C)OC)[C@H](C[C@H]4C)OC
ACDLabs 10.04O=C3C(=O)N1CCCCC1C(=O)OC(C(=C/C2CCC(O)C(OC)C2)/C)C(C)C(O)CC(=O)C(C=C(CC(CC(OC)C4OC3(O)C(C)CC4OC)C)C)C\C=C
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](\C=C(\C1)/C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
CACTVS 3.341CO[CH]1C[CH](CC[CH]1O)C=C(C)[CH]2OC(=O)[CH]3CCCCN3C(=O)C(=O)[C]4(O)O[CH]([CH](C[CH](C)CC(=C[CH](CC=C)C(=O)C[CH](O)[CH]2C)C)OC)[CH](C[CH]4C)OC
FormulaC44 H69 N O12
Name8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN;
K506
ChEMBLCHEMBL269732
DrugBankDB00864
ZINCZINC000169289411
PDB chain4nnr Chain A 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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PDB4nnr Atomic structure of the Immunophilin FKBP13-FK506 Complex: Insights into the Composite Binding Surface for Calcineurin
Resolution1.98 Å
Binding residue
(original residue number in PDB)		Y56 D67 F76 V85 I86 W89 Y112 K120 F129
Binding residue
(residue number reindexed from 1)		Y16 D27 F36 V45 I46 W49 Y72 K80 F89
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.26,Kd=55nM
Enzymatic activity
Catalytic site (original residue number in PDB) Y56 F66 D67 I86 Y112 F129
Catalytic site (residue number reindexed from 1) Y16 F26 D27 I46 Y72 F89
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity
Biological Process
GO:0000413 protein peptidyl-prolyl isomerization
GO:0061077 chaperone-mediated protein folding

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4nnr, PDBe:4nnr, PDBj:4nnr
PDBsum4nnr
PubMed
UniProtP26885|FKBP2_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP2 (Gene Name=FKBP2)

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