Structure of PDB 5vie Chain A Binding Site BS03

Receptor Information

>5vie Chain A (length=666) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

RLYRKALEVFPEFAAAHSNLASVLQQQGKLQEALMHYKEAIRISPTFADA
YSNMGNTLKEMQDVQGALQCYTRAIQINPAFADAHSNLASIHKDSGNIPE
AIASYRTALKLKPDFPDAYCNLAHCLQIVCDWTDYDERMKKLVSIVADQL
EKNLPSVHPHHSMLYPLSHGFRKAIAERHGNLCLDKINVLHKPPYEHPKD
LKLSDGRLRVGYVSSDFGNHPTSHLMQSIPGMHNPDKFEVFCYALSPDDG
TNFRVKVMAEANHFIDLSQIPCNGKAADRIHQDGIHILVNMNGYTKGARN
ELFALRPAPIQAMWLGYPGTSGALFMDYIITDQETSPAEVAEQYSEKLAY
MPHTFFIGDHANMFPHLKKKAVIDFIYDNRIVLNGIDLKAFLDSLPDVKI
VNMPVIPMNTIAEAVIEMINRGQIQITINGFSISNGLATTQINNKAATGE
EVPRTIIVTTRSQYGLPEDAIVYCNFNQLYKIDPSTLQMWANILKRVPNS
VLWLLRFPAVGEPNIQQYAQNMGLPQNRIIFSPVAPKEEHVRRGQLADVC
LDTPLCNGHTTGMDVLWAGTPMVTMPGETLASRVAASQLTCLGCLELIAK
NRQEYEDIAVKLGTDLEYLKKVRGKVWKQRISSPLFNTKQYTMELERLYL
QMWEHYAAGNKPDHMI

Ligand information

Ligand ID

9C1

InChI

InChI=1S/C10H16ClNO6/c11-3-1-2-6(14)12-7-9(16)8(15)5(4-13)18-10(7)17/h1-2,5,7-10,13,15-17H,3-4H2,(H,12,14)/b2-1+/t5-,7-,8-,9-,10-/m1/s1

InChIKey

LKECTNVLFDGIBK-KKRTVAFTSA-N

SMILES

Software	SMILES
CACTVS 3.385	OC[CH]1O[CH](O)[CH](NC(=O)C=CCCl)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.6	C(C=CC(=O)NC1C(C(C(OC1O)CO)O)O)Cl
ACDLabs 12.01	C(=C/CCl)\C(=O)NC1C(C(C(CO)OC1O)O)O
OpenEye OEToolkits 2.0.6	C(/C=C/C(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O)Cl
CACTVS 3.385	OC[C@H]1O[C@@H](O)[C@H](NC(=O)\C=C\CCl)[C@@H](O)[C@@H]1O

Formula

C10 H16 Cl N O6

Name

2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucopyranose;
2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-beta-D-glucose;
2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-D-glucose;
2-{[(2E)-4-chlorobut-2-enoyl]amino}-2-deoxy-glucose

ChEMBL

DrugBank

ZINC

PDB chain

5vie Chain B Residue 101 [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	5vie Electrophilic probes for deciphering substrate recognition by O-GlcNAc transferase.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	H498 T560 L563 L653 P656 F694 Y841 C917 H920
Binding residue (residue number reindexed from 1)	H160 T222 L225 L315 P318 F356 Y480 C556 H559
Annotation score	1

Enzymatic activity

Enzyme Commision number

2.4.1.255: protein O-GlcNAc transferase.

External links

PDB	RCSB:5vie, PDBe:5vie, PDBj:5vie
PDBsum	5vie
PubMed	29058723
UniProt	O15294\|OGT1_HUMAN UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (Gene Name=OGT)

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