Structure of PDB 5fpl Chain A Binding Site BS04

Receptor Information
>5fpl Chain A (length=456) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPPF
ACDVDKLHFTPRIQRLNELEAQTRVKARDYTLRTFGEMADAFKSDYFNMP
VHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDGIKLS
PEEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCW
HIEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPKLFVSQPDL
LHQLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAE
AVNFCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVA
STVQKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTT
CFMSAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNAL
KLRAES
Ligand information
Ligand IDQAY
InChIInChI=1S/C12H12N6O/c13-3-1-8-5-17-18(6-8)11-10-9(2-4-14-11)12(19)16-7-15-10/h2,4-7H,1,3,13H2,(H,15,16,19)
InChIKeyYNSLRVQPGFUMPO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cnc(c2c1C(=O)NC=N2)n3cc(cn3)CCN
CACTVS 3.385NCCc1cnn(c1)c2nccc3C(=O)NC=Nc23
FormulaC12 H12 N6 O
Name8-[4-(2-azanylethyl)pyrazol-1-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
ChEMBL
DrugBank
ZINCZINC000263621287
PDB chain5fpl Chain A Residue 901 [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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PDB5fpl 8-Substituted Pyrido[3,4-D]Pyrimidin-4(3H)-One Derivatives as Potent, Cell Permeable, Kdm4 (Jmjd2) and Kdm5 (Jarid1) Histone Lysine Demethylase Inhibitors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		Y425 D428 Y488 F496 H499 E501 K517 W519 H587
Binding residue
(residue number reindexed from 1)		Y128 D131 Y190 F198 H201 E203 K219 W221 H289
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G481 Y488 H499 E501 H587 A599
Catalytic site (residue number reindexed from 1) G183 Y190 H201 E203 H289 A301
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:5fpl, PDBe:5fpl, PDBj:5fpl
PDBsum5fpl
PubMed26741168
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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