Structure of PDB 4c1q Chain A Binding Site BS02

Receptor Information
>4c1q Chain A (length=173) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMSQDDDYLYCEKCQNFFIDSCPNHGPPLFVKDSMVDRGHPNHSVLSLPP
GLRISPSGIPEAGLGVWNEASDLPVGLHFGPYEGQITEDEEAANSGYSWL
ITKGRNCYEYVDGQDESQANWMRYVNCARDDEEQNLVAFQYHRKIFYRTC
RVIRPGCELLVWYGDEYGQELGI
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 chain4c1q Chain A Residue 394 [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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PDB4c1q Molecular Basis for the Regulation of the H3K4 Methyltransferase Activity of Prdm9.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I253 A256 L258 Y291 R317 N320 C321 Y357 Y361 L365
Binding residue
(residue number reindexed from 1)		I59 A62 L64 Y97 R123 N126 C127 Y163 Y167 L171
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.-
2.1.1.354: [histone H3]-lysine(4) N-trimethyltransferase.
2.1.1.355: [histone H3]-lysine(9) N-trimethyltransferase.
2.1.1.359: [histone H3]-lysine(36) N-trimethyltransferase.
2.1.1.361: [histone H4]-lysine(20) N-methyltransferase.
2.1.1.362: [histone H4]-N-methyl-L-lysine(20) N-methyltransferase.
Gene Ontology
Molecular Function
GO:0042054 histone methyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:4c1q, PDBe:4c1q, PDBj:4c1q
PDBsum4c1q
PubMed24095733
UniProtQ96EQ9|PRDM9_MOUSE Histone-lysine N-methyltransferase PRDM9 (Gene Name=Prdm9)

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