Structure of PDB 7u0s Chain B Binding Site BS02

Receptor Information
>7u0s Chain B (length=114) Species: 330879 (Aspergillus fumigatus Af293) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSSGVTKELKSPGNGVDFPKKGDFVTIHYTGRLTDGSKFDSSVDRNEPFQ
TQIGTGRVIKGWDEGVPQMSLGEKAVLTITPDYGYGARGFPGVIPGNSTL
IFEVELLGINNKRA
Ligand information
Ligand IDKXX
InChIInChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20+/t25-,27+,28+,29-,30+,31-,32+,33-,35+,36-,37-,38+,39+,43+/m0/s1
InChIKeyZDQSOHOQTUFQEM-NURRSENYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)\C(C)=C\[C@@H]4CC[C@@H](O)[C@@H](C4)OC
OpenEye OEToolkits 2.0.7CC[C@@H]1/C=C(/C[C@@H](C[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](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)\C
ACDLabs 12.01OC1CCC(CC1OC)\C=C(/C)C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(C(CC(C)CC(C)=CC(CC)C(=O)CC(O)C1C)OC)C(CC2C)OC
OpenEye OEToolkits 2.0.7CCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C
CACTVS 3.385CC[CH]1C=C(C)C[CH](C)C[CH](OC)[CH]2O[C](O)([CH](C)C[CH]2OC)C(=O)C(=O)N3CCCC[CH]3C(=O)O[CH]([CH](C)[CH](O)CC1=O)C(C)=C[CH]4CC[CH](O)[CH](C4)OC
FormulaC43 H69 N O12
Name(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,22R,26aS)-8-ethyl-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone
ChEMBLCHEMBL8597
DrugBank
ZINCZINC000169289416
PDB chain7u0s Chain B 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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PDB7u0s Structure-Guided Synthesis of FK506 and FK520 Analogs with Increased Selectivity Exhibit In Vivo Therapeutic Efficacy against Cryptococcus.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y56 F66 D67 F76 V85 W89 Y112 F117 F129
Binding residue
(residue number reindexed from 1)		Y29 F39 D40 F49 V58 W62 Y85 F90 F102
Annotation score1
Enzymatic activity
Enzyme Commision number 5.2.1.8: peptidylprolyl isomerase.
Gene Ontology
Molecular Function
GO:0003755 peptidyl-prolyl cis-trans isomerase activity
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:7u0s, PDBe:7u0s, PDBj:7u0s
PDBsum7u0s
PubMed35604094
UniProtQ4WLV6|FKB1A_ASPFU FK506-binding protein 1A (Gene Name=fpr1A)

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