Structure of PDB 8jh6 Chain B Binding Site BS01

Receptor Information

>8jh6 Chain B (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 ID

GG2

InChI

InChI=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)

InChIKey

QNZCBYKSOIHPEH-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.341	COc1ccc(cc1)n2nc(C(N)=O)c3CCN(C(=O)c23)c4ccc(cc4)N5CCCCC5=O
OpenEye OEToolkits 1.5.0	COc1ccc(cc1)n2c3c(c(n2)C(=O)N)CCN(C3=O)c4ccc(cc4)N5CCCCC5=O
ACDLabs 10.04	O=C5N(c4ccc(N3C(=O)c1c(c(nn1c2ccc(OC)cc2)C(=O)N)CC3)cc4)CCCC5

Formula

C25 H25 N5 O4

Name

1-(4-METHOXYPHENYL)-7-OXO-6-[4-(2-OXOPIPERIDIN-1-YL)PHENYL]-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDINE-3-CARBOXAMIDE

PDB chain

8jh6 Chain B 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	8jh6 Crystal structure of apixaban-bound racemic ABLE
Resolution	1.8 Å
Binding residue (original residue number in PDB)	Y6 A10 G13 Q14 Y46 H49 L53 M72 G115 A119 I122
Binding residue (residue number reindexed from 1)	Y6 A10 G13 Q14 Y46 H49 L53 M72 G115 A119 I122
Annotation score	1

External links

PDB	RCSB:8jh6, PDBe:8jh6, PDBj:8jh6
PDBsum	8jh6
PubMed

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