Structure of PDB 5kji Chain B Binding Site BS09

Receptor Information
>5kji Chain B (length=761) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWTVDKIASALSVLAEEVPQNHSRLVNFLLEETEKRAPQPRHLSKTDPFA
HMKSKAIDPTMDVKFKQHSGEYGKSRNSGRRFQYPVVCIKPDREPVPPYR
FHHAEIRKNILALNSRSQKIAKRAQAEYAATLAPYLEPWLRKLNIEGCTK
SNLIRFMASSMTPQQKSNLLDTYSDDMAVRNASMFTEAWDRVFNDQSLRR
VALRDILMLDKNVEPIFEALMQKVIDALGSYTTLGCLICFSHDCEHGEIE
RDNQKRCFSLEEIGGLMPSLRRKWAAQIEQRPPCRNECYRIHGTGNQQVP
PWSENEVGTLEWMFATIGYSQLRPECFVGAILGRPCWDVHRKLQELDLRL
PIPKQKSLPWYDRRKKQLMSDWADATITHEHAVRELFAPCHHDGPCTAAN
GCPCASAGTHPVLCERFCLCTAEECPLKFTGCACHSSGKTCLQQREGRPC
ICVQLNRECDPTLCKGCGARERADPENAYDEVLHSTGCQNVALQRGAAKA
VVLGKSQLEACGYGLFAAEDIEEGEFVIEYTGELISHDEGVRREHRKVSY
LFTLLEQEGIWVDAAIYGNLSRYINHATDGNIMPKIMYVNHEWRIKFTAI
KDIKAGEELFFNYGDNLTKKMLPGRGVPLLVPKTTQPLFDPLSKVQLLPG
QPLPQHPIDDSWLLLKHRDNLQDFIDLRPEEKEFLQEWDAFILRRHISSE
QYLPRYFLRFVREKADWLVSKRSRGEEFSKLVATLLARRVLPERVVIEAT
QVLNDARGRLR
Ligand information
Ligand IDSAH
InChIInChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1
InChIKeyZJUKTBDSGOFHSH-WFMPWKQPSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N
CACTVS 3.341N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
ACDLabs 10.04O=C(O)C(N)CCSCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N
FormulaC14 H20 N6 O5 S
NameS-ADENOSYL-L-HOMOCYSTEINE
ChEMBLCHEMBL418052
DrugBankDB01752
ZINCZINC000004228232
PDB chain5kji Chain B Residue 8009 [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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PDB5kji Response to Comment on "Structural basis of histone H3K27 trimethylation by an active polycomb repressive complex 2".
Resolution2.71 Å
Binding residue
(original residue number in PDB)		C807 G808 Y809 K852 V853 S854 Y855 R877 Y878 N880 H881 L925 K927 R2536
Binding residue
(residue number reindexed from 1)		C511 G512 Y513 K547 V548 S549 Y550 R572 Y573 N575 H576 L617 K619 R625
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Y826 Y918
Catalytic site (residue number reindexed from 1) Y530 Y613
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0042054 histone methyltransferase activity
Biological Process
GO:0006338 chromatin remodeling

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5kji, PDBe:5kji, PDBj:5kji
PDBsum5kji
PubMed28008038
UniProtG0RYC6;
G0SDW4

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