Structure of PDB 5qq7 Chain A Binding Site BS02

Receptor Information
>5qq7 Chain A (length=360) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASMERFLSVYDEVQAFLLDQLQSKYEIDPNRARYLRIMMDTTCLGGKYF
RGMTVVNVAEGFLAVTQHDEATKERILHDACVGGWMIEFLQAHYLVEDDI
MDGSVMRRGKPCWYRFPGVTTQCAINDGIILKSWTQIMAWHYFADRPFLK
DLLCLFQKVDYATAVGQMYDVTSMCDSNKLDPEVAQPMTTDFAEFTPAIY
KRIVKYKTTFYTYLLPLVMGLLVSEAAASVEMNLVERVAHLIGEYFQVQD
DVMDCFTPPEQLGKVGTDIEDAKCSWLAVTFLGKANAAQVAEFKANYGEK
DPAKVAVVKRLYSKANLQADFAAYEAEVVREVESLIEQLKVKSPTFAESV
AVVWEKTHKR
Ligand information
Ligand IDLXM
InChIInChI=1S/C18H17NO3/c20-11-13-10-19(18(21)12-6-2-1-3-7-12)16-14-8-4-5-9-15(14)22-17(13)16/h1-9,13,16-17,20H,10-11H2/t13-,16-,17-/m0/s1
InChIKeyVKQHNAPJGDBELB-JQFCIGGWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC[C@@H]1CN([C@@H]2[C@H]1Oc3ccccc23)C(=O)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)N2C[C@H]([C@H]3[C@@H]2c4ccccc4O3)CO
CACTVS 3.385OC[CH]1CN([CH]2[CH]1Oc3ccccc23)C(=O)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)N2CC(C3C2c4ccccc4O3)CO
FormulaC18 H17 N O3
Name[(3~{S},3~{a}~{S},8~{b}~{S})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-phenyl-methanone
ChEMBL
DrugBank
ZINC
PDB chain5qq7 Chain A Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qq7 PanDDA analysis group deposition - FPPS screened against the DSI Fragment Library
Resolution1.61 Å
Binding residue
(original residue number in PDB)		P197 Y200 K201 E244 W276 T280 A323 Y324
Binding residue
(residue number reindexed from 1)		P197 Y200 K201 E244 W276 T280 A323 Y324
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K48 H93 D98 D102 R107 D170 K207 F246 D250 D251
Catalytic site (residue number reindexed from 1) K48 H93 D98 D102 R107 D170 K207 F246 D250 D251
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004659 prenyltransferase activity
GO:0016765 transferase activity, transferring alkyl or aryl (other than methyl) groups
Biological Process
GO:0008299 isoprenoid biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5qq7, PDBe:5qq7, PDBj:5qq7
PDBsum5qq7
PubMed
UniProtQ8WS26

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