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Receptor Information

>5b8i Chain B (length=171) Species: 246410 (Coccidioides immitis RS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MSSQVLNDIVSGSNFDHEEVDRLWKRFMKLDRDKSGTIERDEFLSLPQVS
SNPLSTRMIAIFDEDGGGDVDFQEFVSGLSAFSSKGNKEEKLRFAFKVYD
IDRDGFISNGELFIVLKMMVGSNLKDMQLQQIVDKTIMEADLDGDGRISF
EEFTRMVENTDVSMSMTLDQF

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

Software	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

PDB chain

5b8i Chain C Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5b8i Harnessing calcineurin-FK506-FKBP12 crystal structures from invasive fungal pathogens to develop antifungal agents.
Resolution	1.85 Å
Binding residue (original residue number in PDB)	M119 V120
Binding residue (residue number reindexed from 1)	M119 V120
Annotation score	1

Enzyme Commision number

	Molecular Function
GO:0005509	calcium ion binding
GO:0008597	calcium-dependent protein serine/threonine phosphatase regulator activity

PDB	RCSB:5b8i, PDBe:5b8i, PDBj:5b8i
PDBsum	5b8i
PubMed	31537789
UniProt	A0A0D8JSK0

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Structure of PDB 5b8i Chain B Binding Site BS05