Structure of PDB 6ein Chain A Binding Site BS01

Receptor Information
>6ein Chain A (length=439) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPPF
ACDVDKLHFTPRIQRLNELEAARDYTLRTFGEMADAFKSDYFNMPVHMVP
TELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDKLSPEEEEYL
DSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWHIEDHWS
YSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELLVTIMNPNTLMTHE
VPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEAVNFCTVDWLPLGRQCV
EHYRLLHRYCVFSHDEMICKMASKADVLDVVVASTVQKDMAIMIEDEKAL
RETVRKLGVIDSERMDFELLPDDERQCVKCKTTCFMSAISCSCKPGLLVC
LHHVKELCSCPPYKYKLRYRYTLDDLYPMMNALKLRAES
Ligand information
Ligand IDB7Z
InChIInChI=1S/C19H23N7O2/c1-2-16(27)25-9-7-24(8-10-25)6-4-14-11-23-26(12-14)18-17-15(3-5-20-18)19(28)22-13-21-17/h3,5,11-13H,2,4,6-10H2,1H3,(H,21,22,28)
InChIKeyNWZZGCCTCMQFDY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCC(=O)N1CCN(CC1)CCc2cnn(c2)c3c4c(ccn3)C(=O)NC=N4
CACTVS 3.385CCC(=O)N1CCN(CC1)CCc2cnn(c2)c3nccc4C(=O)NC=Nc34
FormulaC19 H23 N7 O2
Name8-[4-[2-(4-propanoylpiperazin-1-yl)ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
ChEMBL
DrugBank
ZINC
PDB chain6ein Chain A Residue 801 [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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PDB6ein Crystal structure of KDM5B in complex with S49365a.
Resolution2.11 Å
Binding residue
(original residue number in PDB)		Y425 D428 C480 Y488 F496 H499 E501 K517 W519 H587
Binding residue
(residue number reindexed from 1)		Y123 D126 C175 Y183 F191 H194 E196 K212 W214 H272
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G481 Y488 H499 E501 H587 A599
Catalytic site (residue number reindexed from 1) G176 Y183 H194 E196 H272 A284
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:6ein, PDBe:6ein, PDBj:6ein
PDBsum6ein
PubMed
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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