Structure of PDB 9baq Chain A Binding Site BS05

Receptor Information
>9baq Chain A (length=1001) Species: 5141 (Neurospora crassa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KHITVDLPVSTLINPRSTFQRIDENDNLVPPPQSTPERVAVEDLLKAAKA
AGKNKEDYIEFELHDFNFYVNYAYHPQEMRPIQLVATKVLHDKYYFDGVL
KYGNTKHYVTGMQVLELPVGNYGASLHSVKGQIWVRSKHNAKKEIYYLLK
KPAFEYQRYYQPFLWIADLGKHVVDYCTRMVERKREVTLGCFKSDFIQWA
SKAHGKSKAFQNWRAQHPSDDFRTSVAANIGYIWKEINGVAGAKRAAGDQ
LFRELMIVKPGQYFRQEVPPGPVVTEGDRTVAATIVTPYIKECFGHMILG
KVLRLAGEDAKYLSQELVNKIKVGDVISTPRDDSSNTDTKWKPTDTDDHR
WFGLVQRVHTASKSFDVIWFYRPEDTPCCAMKYKWRNELFLSNHCTCQEG
HHARVKGNEVLAVHPVDWFGTPESNKGEFFVRQLYESEQRRWITLQKDHL
TCYHNQPPKPPTAPYKPGDTVLATLSPSDKFSDPYEVVEYFTQGEKETAF
VRLRKLLRRRKVDRQDAPANELVYTEDLVDVRAERIVGKCIMRCFRPDER
VPSPYDRGGTGNMFFITHRQDHGRCVPLDTLPPTLRQGFNPLGNLGKPKL
RGMDLYCGGGNFGRGLEEGGVVEMRWANDIWDKAIHTYMANTPDPNKTNP
FLGSVDDLLRLALEGKFSDNVPRPGEVDFIAAGSPCPGFSLLTQDKKVLN
QVKNQSLVASFASFVDFYRPKYGVLENVSGIVQTFVNRKQDVLSQLFCAL
VGMGYQAQLILGDAWAHGAPQSRERVFLYFAAPGLPLPDPPLPSHSHYRV
KNRNIGFLCNGESYVQRSFIPTAFKFVSAGEGTADLPKIGDGKPDACVRF
PDHRLASGITPYIRAQYACIPTHPYGMNFIKAWNNGNGVMSKSDRDLFPS
EGKTRTSDASVGWKRLNPKTLFPTVTTTSNPSDARMGPGLHWDEDRPYTV
QEMRRAQGYLDEEVLVGRTTDQWKLVGNSVSRHMALAIGLKFREAWLGTL
Y
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 chain9baq Chain A Residue 1301 [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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PDB9baq CryoEM structure of DIM2-HP1-H3K9me3-DNA complex
Resolution2.79 Å
Binding residue
(original residue number in PDB)		Y846 C847 F852 D869 I870 S894 V895 N1218 S1219 V1220
Binding residue
(residue number reindexed from 1)		Y606 C607 F612 D629 I630 S654 V655 N978 S979 V980
Annotation score4
External links