Structure of PDB 5b8i Chain A Binding Site BS03

Receptor Information
>5b8i Chain A (length=359) Species: 246410 (Coccidioides immitis RS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LERVCKEVQAPAFHTPTNEQFWSPVDPSKPNLAFLKQHFYREGRLTEDQA
LWIIQAGTELLRAEPNLLEMDAPITVCGDVHGQYYDLMKLFEVGGDPAET
RYLFLGDYVDRGYFSIECVLYLWALKIWYPNTLWLLRGNHECRHLTDYFT
FKLECKHKYSEKVYDACMESFCALPLAAIMNKQFLCIHGGLSPELHTLED
IKSIDRFREPPTHGLMCDILWADPLEDFGTEKTGEYFVHNNVRGCSFFFS
YPAACAFLEKNNLLSIIRAHEAQDAGYRMYQKTRTTGFPSVMTIFSAPNY
LDVYNNKAAVLKYENNVMNIRQFNCTPHPYWLPNFMDVFTWSLPFVGEKI
TDMLIAILN
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 chain5b8i Chain C 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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PDB5b8i Harnessing calcineurin-FK506-FKBP12 crystal structures from invasive fungal pathogens to develop antifungal agents.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		W370 P373 F374
Binding residue
(residue number reindexed from 1)		W341 P344 F345
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D108 H110 D136 D139 R140 N168 H169 H217 R272 H299
Catalytic site (residue number reindexed from 1) D79 H81 D107 D110 R111 N139 H140 H188 R243 H270
Enzyme Commision number 3.1.3.16: protein-serine/threonine phosphatase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0033192 calmodulin-dependent protein phosphatase activity
Biological Process
GO:0097720 calcineurin-mediated signaling

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5b8i, PDBe:5b8i, PDBj:5b8i
PDBsum5b8i
PubMed31537789
UniProtJ3K8M7

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