Structure of PDB 4jds Chain D Binding Site BS02

Receptor Information
>4jds Chain D (length=244) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMI
EGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESER
VYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDALNGNT
LSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPI
KCIRTLRAVEADEELTVAYGYDEAPEWYQVELKAFQATQQKHHH
Ligand information
Ligand ID1L4
InChIInChI=1S/C23H25FN4O3S/c24-21-13-19(12-18-6-7-26-15-20(18)21)32(30,31)27-22(23(29)28-8-1-2-9-28)11-16-4-3-5-17(10-16)14-25/h3-5,10,12-13,22,26-27H,1-2,6-9,11,15H2/t22-/m1/s1
InChIKeyHMBXWXQQVHJMOO-JOCHJYFZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Fc1cc(cc2CCNCc12)[S](=O)(=O)N[C@H](Cc3cccc(c3)C#N)C(=O)N4CCCC4
ACDLabs 12.01O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(c(F)c2)CNCC3)Cc4cccc(C#N)c4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C#N)C[C@H](C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4
CACTVS 3.370Fc1cc(cc2CCNCc12)[S](=O)(=O)N[CH](Cc3cccc(c3)C#N)C(=O)N4CCCC4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C#N)CC(C(=O)N2CCCC2)NS(=O)(=O)c3cc4c(c(c3)F)CNCC4
FormulaC23 H25 F N4 O3 S
NameN-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-8-fluoro-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
ChEMBL
DrugBank
ZINCZINC000095920698
PDB chain4jds Chain D Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jds SETD7 in complex with inhibitor PF-5426 and S-adenosyl-methionine
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H252 D256 T266 L267 S268 Y305 Y335 G336 Y337
Binding residue
(residue number reindexed from 1)		H137 D141 T150 L151 S152 Y189 Y219 G220 Y221
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y245 H293 H297 Y305 Y335
Catalytic site (residue number reindexed from 1) Y130 H177 H181 Y189 Y219
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:4jds, PDBe:4jds, PDBj:4jds
PDBsum4jds
PubMed
UniProtQ8WTS6|SETD7_HUMAN Histone-lysine N-methyltransferase SETD7 (Gene Name=SETD7)

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