Structure of PDB 5fz3 Chain A Binding Site BS04

Receptor Information
>5fz3 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
FACDVDKLHFTPRIQRLNELEAQTRVRDYTLRTFGEMADAFKSDYFNMPV
HMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDIKLSPE
EEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWHI
EDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDLLH
QLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEAV
NFCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVAST
VQKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTTCF
MSAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNALKL
RAE
Ligand information
Ligand ID7SI
InChIInChI=1S/C11H12O2/c12-8-3-4-9(13)11-7-2-1-6(5-7)10(8)11/h3-4,6-7,12-13H,1-2,5H2/t6-,7+
InChIKeyJYHNNCBQCSLFQM-KNVOCYPGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c2c(c1O)[C@@H]3CC[C@H]2C3)O
OpenEye OEToolkits 1.7.6c1cc(c2c(c1O)C3CCC2C3)O
CACTVS 3.385Oc1ccc(O)c2[C@H]3CC[C@H](C3)c12
ACDLabs 12.01C1CC2CC1c3c(O)ccc(O)c23
CACTVS 3.385Oc1ccc(O)c2[CH]3CC[CH](C3)c12
FormulaC11 H12 O2
Name(1R,4S)-1,2,3,4-tetrahydro-1,4-methanonaphthalene-5,8-diol
ChEMBL
DrugBank
ZINCZINC000012405214
PDB chain5fz3 Chain A Residue 1762 [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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PDB5fz3 Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with N08776B
Resolution2.5 Å
Binding residue
(original residue number in PDB)		P30 M562 E565 V566 P567 V568 Y569
Binding residue
(residue number reindexed from 1)		P7 M262 E265 V266 P267 V268 Y269
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:5fz3, PDBe:5fz3, PDBj:5fz3
PDBsum5fz3
PubMed
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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