Structure of PDB 5lwb Chain A Binding Site BS04

Receptor Information
>5lwb Chain A (length=452) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPPF
ACDVDKLHFTPRIQRLNELEAQTRVRDYTLRTFGEMADAFKSDYFNMPVH
MVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDIKLSPEE
EEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWHIE
DHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDLLHQ
LVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEAVN
FCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVASTV
QKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTTCFM
SAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNALKLR
AE
Ligand information
Ligand ID79H
InChIInChI=1S/C17H21N7O/c1-11(2)14-15(13-9-19-23(10-13)6-5-22(3)4)21-16-12(7-18)8-20-24(16)17(14)25/h8-11,14H,5-6H2,1-4H3/t14-/m1/s1
InChIKeyIHWTUDNGWXTJCT-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)C1C(=Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCN(C)C
CACTVS 3.385CC(C)[CH]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3
CACTVS 3.385CC(C)[C@H]1C(=O)n2ncc(C#N)c2N=C1c3cnn(CCN(C)C)c3
FormulaC17 H21 N7 O
Name5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-7-oxidanylidene-6-propan-2-yl-6~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
ChEMBL
DrugBank
ZINCZINC000584905046
PDB chain5lwb Chain A Residue 814 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5lwb Crystal structure of human JARID1B in complex with S40650a
Resolution2.39 Å
Binding residue
(original residue number in PDB)		Y425 Y488 S495 F496 C497 H499 K517 H587
Binding residue
(residue number reindexed from 1)		Y126 Y187 S194 F195 C196 H198 K216 H286
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G481 Y488 H499 E501 H587 A599
Catalytic site (residue number reindexed from 1) G180 Y187 H198 E200 H286 A298
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:5lwb, PDBe:5lwb, PDBj:5lwb
PDBsum5lwb
PubMed
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

[Back to BioLiP]