Structure of PDB 4nnr Chain B Binding Site BS01

Receptor Information

>4nnr Chain B (length=101) Species: 9606 (Homo sapiens)

CPIKSRKGDVLHMHYTGKLEDGTEFDSSLPQNQPFVFSLGTGQVIKGWDQ
GLLGMCEGEKRKLVIPSELGYGERGAPPKIPGGATLVFEVELLKIERRTE
L

Ligand information

• Ligand ID: FK5
• InChI: InChI=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
• InChIKey: QJJXYPPXXYFBGM-LFZNUXCKSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1CC(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 3.341: CO[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 10.04: O=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 1.5.0: C[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 3.341: CO[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
• Formula: C44 H69 N O12
• Name: 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN;
  K506
• ChEMBL: CHEMBL269732
• DrugBank: DB00864
• ZINC: ZINC000169289411
• PDB chain: 4nnr Chain B Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4nnr Atomic structure of the Immunophilin FKBP13-FK506 Complex: Insights into the Composite Binding Surface for Calcineurin
• Resolution: 1.98 Å
• Binding residue (original residue number in PDB): Y56 D67 F76 V85 W89 Y112 F129
• Binding residue (residue number reindexed from 1): Y15 D26 F35 V44 W48 Y71 F88
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): Y56 F66 D67 I86 Y112 F129
• Catalytic site (residue number reindexed from 1): Y15 F25 D26 I45 Y71 F88
• 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

External links

• PDB: RCSB:4nnr, PDBe:4nnr, PDBj:4nnr
• PDBsum: 4nnr
• UniProt: P26885|FKBP2_HUMAN Peptidyl-prolyl cis-trans isomerase FKBP2 (Gene Name=FKBP2)