Structure of PDB 6ma5 Chain A Binding Site BS02

Receptor Information
>6ma5 Chain A (length=697) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPTHADSLNNLANIKREQGNIEEAVRLYRKALEVFPEFAAAHSNLASVLQ
QQGKLQEALMHYKEAIRISPTFADAYSNMGNTLKEMQDVQGALQCYTRAI
QINPAFADAHSNLASIHKDSGNIPEAIASYRTALKLKPDFPDAYCNLAHC
LQIVCDWTDYDERMKKLVSIVADQLEKNRLPSVHPHHSMLYPLSHGFRKA
IAERHGNLCLDKINVLHKPPYEHPKDLKLSDGRLRVGYVSSDFGNHPTSH
LMQSIPGMHNPDKFEVFCYALSPDDGTNFRVKVMAEANHFIDLSQIPCNG
KAADRIHQDGIHILVNMNGYTKGARNELFALRPAPIQAMWLGYPGTSGAL
FMDYIITDQETSPAEVAEQYSEKLAYMPHTFFIGDHANMFPHLKKKAVID
FKIYDNRIVLNGIDLKAFLDSLPDVKIVKMLNMPVIPMNTIAEAVIEMIN
RGQIQITINGFSISNGLATTQINNKAATGEEVPRTIIVTTRSQYGLPEDA
IVYCNFNQLYKIDPSTLQMWANILKRVPNSVLWLLRFPAVGEPNIQQYAQ
NMGLPQNRIIFSPVAPKEEHVRRGQLADVCLDTPLCNGHTTGMDVLWAGT
PMVTMPGETLASRVAASQLTCLGCLELIAKNRQEYEDIAVKLGTDLEYLK
KVRGKVWKQRISSPLFNTKQYTMELERLYLQMWEHYAAGNKPDHMIK
Ligand information
Ligand IDJ9V
InChIInChI=1S/C25H23N3O7S2/c1-35-21-7-3-2-6-19(21)24(25(32)28(15-23(30)31)14-17-5-4-12-36-17)27-37(33,34)18-9-10-20-16(13-18)8-11-22(29)26-20/h2-13,24,27H,14-15H2,1H3,(H,26,29)(H,30,31)/t24-/m1/s1
InChIKeyOIUMFGYEVQJCBR-XMMPIXPASA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccccc1[CH](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
OpenEye OEToolkits 2.0.6COc1ccccc1C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4
CACTVS 3.385COc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
OpenEye OEToolkits 2.0.6COc1ccccc1[C@H](C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4
ACDLabs 12.01N(C(c1c(cccc1)OC)C(N(Cc2cccs2)CC(O)=O)=O)S(c4cc3c(NC(=O)C=C3)cc4)(=O)=O
FormulaC25 H23 N3 O7 S2
NameN-[(2R)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine
ChEMBL
DrugBank
ZINC
PDB chain6ma5 Chain A Residue 1101 [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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PDB6ma5 Structure-Based Evolution of Low Nanomolar O-GlcNAc Transferase Inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H558 P559 H562 Q839 L866 F868 V895 A896 K898 H901
Binding residue
(residue number reindexed from 1)		H246 P247 H250 Q508 L535 F537 V564 A565 K567 H570
Annotation score1
Binding affinityMOAD: Kd~140nM
PDBbind-CN: -logKd/Ki=8.10,Kd=0.008uM
Enzymatic activity
Enzyme Commision number 2.4.1.255: protein O-GlcNAc transferase.
External links
PDB RCSB:6ma5, PDBe:6ma5, PDBj:6ma5
PDBsum6ma5
PubMed30285435
UniProtO15294|OGT1_HUMAN UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (Gene Name=OGT)

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