Structure of PDB 6w70 Chain A Binding Site BS01

Receptor Information
>6w70 Chain A (length=126) Species: 32630 (synthetic construct) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVKSEYAEAAAVGQEAVAVFNTMKAAFQNGDKEAVAQYLARLASLYTRHE
ELLNRILEKARREGNKEAVTLMNEFTATFQTGKSIFNAMVAAFKNGDDDS
FESYLQALEKVTAKGETLADQIAKAL
Ligand information
Ligand IDGG2
InChIInChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
InChIKeyQNZCBYKSOIHPEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(cc1)n2nc(C(N)=O)c3CCN(C(=O)c23)c4ccc(cc4)N5CCCCC5=O
OpenEye OEToolkits 1.5.0COc1ccc(cc1)n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5CCCCC5=O
ACDLabs 10.04O=C5N(c4ccc(N3C(=O)c1c(c(nn1c2ccc(OC)cc2)C(=O)N)CC3)cc4)CCCC5
FormulaC25 H25 N5 O4
Name1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXAMIDE
ChEMBLCHEMBL231779
DrugBankDB06605
ZINCZINC000011677837
PDB chain6w70 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6w70 A defined structural unit enables de novo design of small-molecule-binding proteins.
Resolution1.296 Å
Binding residue
(original residue number in PDB)		Y6 A10 G13 Q14 Y46 H49 F75 F79 T112 E116 A119
Binding residue
(residue number reindexed from 1)		Y6 A10 G13 Q14 Y46 H49 F75 F79 T112 E116 A119
Annotation score1
External links