Structure of PDB 5fzl Chain A Binding Site BS03

Receptor Information
>5fzl 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]
SMFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPP
FACDVDKLHFTPRIQRLNELEAQTRVKRDYTLRTFGEMADAFKSDYFNMP
VHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDIKLSP
EEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWH
IEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPLHQ
LVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEAVN
FCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVASTV
QKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTTCFM
SAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNALKLR
AE
Ligand information
Ligand IDUOI
InChIInChI=1S/C10H9N3O2/c1-7-6-9(15-13-7)10(14)12-8-2-4-11-5-3-8/h2-6H,1H3,(H,11,12,14)
InChIKeyHPNYMQLDUOKPSU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385
OpenEye OEToolkits 1.7.6		Cc1cc(on1)C(=O)Nc2ccncc2
ACDLabs 12.01Cc2cc(C(Nc1ccncc1)=O)on2
FormulaC10 H9 N3 O2
Name3-methyl-N-(pyridin-4-yl)-1,2-oxazole-5-carboxamide
ChEMBL
DrugBank
ZINCZINC000028576465
PDB chain5fzl Chain A Residue 1767 [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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PDB5fzl Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with 3D Fragment 3-Methyl-N-Pyridin-4-Yl-1,2-Oxazole-5-Carboxamide (N09954A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)
Resolution2.55 Å
Binding residue
(original residue number in PDB)		Y425 Y488 S494 S495 F496 H499 K517 N591
Binding residue
(residue number reindexed from 1)		Y128 Y189 S195 S196 F197 H200 K218 N290
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 H286 A298
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:5fzl, PDBe:5fzl, PDBj:5fzl
PDBsum5fzl
PubMed
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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