Structure of PDB 5fzk Chain A Binding Site BS03

Receptor Information
>5fzk 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
FACDVDKLHFTPRIQRLNELEAQTRVKRDYTLRTFGEMADAFKSDYFNMP
VHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDIKLSP
EEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWH
IEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDLL
HQLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEA
VNFCTVDWLPLGRQCVEYRLLHRYCVFSHDEMICKMASKADVLDVVVAST
VQKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTTCF
MSAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNALKL
RAE
Ligand information
Ligand IDNRW
InChIInChI=1S/C12H13N3O2/c1-9-6-11(17-14-9)12(16)15(2)8-10-4-3-5-13-7-10/h3-7H,8H2,1-2H3
InChIKeyYRZCJLIACJLYBI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(on1)C(=O)N(C)Cc2cccnc2
CACTVS 3.385CN(Cc1cccnc1)C(=O)c2onc(C)c2
ACDLabs 12.01Cc2cc(C(N(C)Cc1cccnc1)=O)on2
FormulaC12 H13 N3 O2
NameN,3-dimethyl-N-[(pyridin-3-yl)methyl]-1,2-oxazole-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000048344789
PDB chain5fzk Chain A Residue 1766 [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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PDB5fzk Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with 3D Fragment N,3-Dimethyl-N-(Pyridin-3-Ylmethyl)-1,2-Oxazole-5-Carboxamide (N10051A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)
Resolution2.05 Å
Binding residue
(original residue number in PDB)		Y425 Y488 F496 C497 H499 W519
Binding residue
(residue number reindexed from 1)		Y128 Y189 F197 C198 H200 W220
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G481 Y488 H499 E501 H587 A599
Catalytic site (residue number reindexed from 1) G182 Y189 H200 E202 H288 A300
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:5fzk, PDBe:5fzk, PDBj:5fzk
PDBsum5fzk
PubMed
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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