Structure of PDB 6rbi Chain A Binding Site BS03

Receptor Information
>6rbi Chain A (length=454) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPPF
ACDVDKLHFTPRIQRLNELEAQTRVKLRDYTLRTFGEMADAFKSDYFNMP
VHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDKLSPE
EEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWHI
EDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDLLH
QLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEAV
NFCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVAST
VQKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTTCF
MSAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNALKL
RAES
Ligand information
Ligand IDJX8
InChIInChI=1S/C10H7N5O/c16-8-4-3-7(10-12-14-15-13-10)6-2-1-5-11-9(6)8/h1-5,16H,(H,12,13,14,15)
InChIKeyCOSOIVLLWHGBPW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(ccc(c2nc1)O)c3[nH]nnn3
CACTVS 3.385Oc1ccc(c2[nH]nnn2)c3cccnc13
FormulaC10 H7 N5 O
Name5-(1~{H}-1,2,3,4-tetrazol-5-yl)quinolin-8-ol
ChEMBLCHEMBL1406064
DrugBank
ZINCZINC000036381407
PDB chain6rbi Chain A Residue 805 [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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PDB6rbi Crystal structure of KDM5B in complex with 5-(1H-tetrazol-5-yl)quinolin-8-ol
Resolution2.21 Å
Binding residue
(original residue number in PDB)		Y488 F496 H499 K517 H587
Binding residue
(residue number reindexed from 1)		Y188 F196 H199 K217 H287
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:6rbi, PDBe:6rbi, PDBj:6rbi
PDBsum6rbi
PubMed
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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