Structure of PDB 5fza Chain A Binding Site BS04

Receptor Information
>5fza Chain A (length=453) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPP
FACDVDKLHFTPRIQRLNELEAQTRVKDYTLRTFGEMADAFKSDYFNMPV
HMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDIKLSPE
EEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWHI
EDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDLLH
QLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEAV
NFCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVAST
VQKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTTCF
MSAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNALKL
RAE
Ligand information
Ligand ID80Q
InChIInChI=1S/C11H13F3N2O/c12-11(13,14)8-1-2-10(16-7-8)17-9-3-5-15-6-4-9/h1-2,7,9,15H,3-6H2
InChIKeyKUDNJELAUXSOIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385FC(F)(F)c1ccc(OC2CCNCC2)nc1
OpenEye OEToolkits 1.7.6c1cc(ncc1C(F)(F)F)OC2CCNCC2
FormulaC11 H13 F3 N2 O
Name2-piperidin-4-yloxy-5-(trifluoromethyl)pyridine
ChEMBLCHEMBL4536175
DrugBank
ZINCZINC000042783023
PDB chain5fza Chain A Residue 1758 [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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PDB5fza Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with 3D Fragment 2-Piperidin-4-Yloxy-5-(Trifluoromethyl)Pyridine (N10072A) (Ligand Modelled Based on Pandda Event Map)
Resolution2.099 Å
Binding residue
(original residue number in PDB)		E662 K663 R666 E667 T737 L738 L741
Binding residue
(residue number reindexed from 1)		E362 K363 R366 E367 T437 L438 L441
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G481 Y488 H499 E501 H587 A599
Catalytic site (residue number reindexed from 1) G181 Y188 H199 E201 H287 A299
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:5fza, PDBe:5fza, PDBj:5fza
PDBsum5fza
PubMed
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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