Structure of PDB 6ma2 Chain A Binding Site BS02

Receptor Information

>6ma2 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 ID

J9S

InChI

InChI=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-/m0/s1

InChIKey

OIUMFGYEVQJCBR-DEOSSOPVSA-N

SMILES

Software	SMILES
CACTVS 3.385	COc1ccccc1[C@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
CACTVS 3.385	COc1ccccc1[CH](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
OpenEye OEToolkits 2.0.6	COc1ccccc1C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4
ACDLabs 12.01	N(C(c1c(cccc1)OC)C(N(Cc2cccs2)CC(=O)O)=O)S(c4cc3c(NC(=O)C=C3)cc4)(=O)=O
OpenEye OEToolkits 2.0.6	COc1ccccc1[C@@H](C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4

Formula

C25 H23 N3 O7 S2

Name

N-[(2S)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine

ChEMBL

DrugBank

ZINC

PDB chain

6ma2 Chain A Residue 1101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6ma2 Structure-Based Evolution of Low Nanomolar O-GlcNAc Transferase Inhibitors.
Resolution	2.1 Å
Binding residue (original residue number in PDB)	N557 H558 P559 H562 L866 F868 V895 A896 K898 H901
Binding residue (residue number reindexed from 1)	N245 H246 P247 H250 L535 F537 V564 A565 K567 H570
Annotation score	1
Binding affinity	MOAD: Kd=4.1uM PDBbind-CN: -logKd/Ki=5.39,Kd=4.1uM

Enzymatic activity

Enzyme Commision number

2.4.1.255: protein O-GlcNAc transferase.

External links

PDB	RCSB:6ma2, PDBe:6ma2, PDBj:6ma2
PDBsum	6ma2
PubMed	30285435
UniProt	O15294\|OGT1_HUMAN UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (Gene Name=OGT)

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