Structure of PDB 4e47 Chain D Binding Site BS02

Receptor Information
>4e47 Chain D (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMI
EGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESER
VYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGN
TLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGP
IKCIRTLRAVEADEELTVAYGYDHSPGPEAPEWYQVELKAFQATQQKHHH
Ligand information
Ligand ID0N6
InChIInChI=1S/C23H26N4O3S/c24-15-18-5-3-4-17(12-18)13-22(23(28)27-10-1-2-11-27)26-31(29,30)21-7-6-20-16-25-9-8-19(20)14-21/h3-7,12,14,22,25-26H,1-2,8-11,13,16H2/t22-/m1/s1
InChIKeyWWKTZMSNGFQJAG-JOCHJYFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C([CH](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4
ACDLabs 12.01O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(cc2)CNCC3)Cc4cccc(C#N)c4
CACTVS 3.370O=C([C@@H](Cc1cccc(c1)C#N)N[S](=O)(=O)c2ccc3CNCCc3c2)N4CCCC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C#N)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C#N)CC(C(=O)N2CCCC2)NS(=O)(=O)c3ccc4c(c3)CCNC4
FormulaC23 H26 N4 O3 S
Name(R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
ChEMBL
DrugBank
ZINCZINC000095920699
PDB chain4e47 Chain D Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e47 Setd7 in Complex with Inhibitor and SAM
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H252 D256 W260 N263 T266 L267 S268 Y305 Y335 G336 Y337
Binding residue
(residue number reindexed from 1)		H137 D141 W145 N148 T151 L152 S153 Y190 Y220 G221 Y222
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y245 H293 H297 Y305 Y335
Catalytic site (residue number reindexed from 1) Y130 H178 H182 Y190 Y220
Enzyme Commision number 2.1.1.364: [histone H3]-lysine(4) N-methyltransferase.
Gene Ontology
Molecular Function
GO:0016279 protein-lysine N-methyltransferase activity
GO:0140945 histone H3K4 monomethyltransferase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription
Cellular Component
GO:0005694 chromosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4e47, PDBe:4e47, PDBj:4e47
PDBsum4e47
PubMed
UniProtQ8WTS6|SETD7_HUMAN Histone-lysine N-methyltransferase SETD7 (Gene Name=SETD7)

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