BioLiP

Receptor Information

>5l6j Chain A (length=1006) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GEIDESLYSRQLYVLGKEAMLKMQTSNVLILGLKGLGVEIAKNVVLAGVK
SMTVFDPEPVQLADLSTQFFLTEKDIGQKRGDVTRAKLAELNAYVPVNVL
DSLDDVTQLSQFQVVVATDTVSLEDKVKINEFCHSSGIRFISSETRGLFG
NTFVDLGDEFTVLDPTGEEPRTGMVSDIEPDGTVTMLDDNRHGLEDGNFV
RFSEVEGLDKLNDGTLFKVEVLGPFAFRIGSVKEYGEYKKGGIFTEVKVP
RKISFKSLKQQLSNPEFVFSDFAKFDRAAQLHLGFQALHQFAVRHNGELP
RTMNDEDANELIKLVTDLSVQQPEVLGEGVDVNEDLIKELSYQARGDIPG
VVAFFGGLVAQEVLKACSGKFTPLKQFMYFDSLESLPDPKNFPRNEKTTQ
PVNSRYDNQIAVFGLDFQKKIANSKVFLVGSGAIGCEMLKNWALLGLGSG
SDGYIVVTDNDSIEKSNLNRQFLFRPKDVGKNKSEVAAEAVCAMNPDLKG
KINAKIDKVGPETEEIFNDSFWESLDFVTNALDNVDARTYVDRRCVFYRK
PLLESGTLGTKGNTQVIIPRLTESYSSSRDPPEKSIPLCTLRSFPNKIDH
TIAWAKSLFQGYFTDSAENVNMYLTQPNFVEQTLKQSGDVKGVLESISDS
LSSKPHNFEDCIKWARLEFEKKFNHDIKQLLFNFPKDAKTSNGEPFWSGA
KRAPTPLEFDIYNNDHFHFVVAGASLRAYNYGIKSDDSNSKPNVDEYKSV
IDHMIIPEFTPNANLKIQVNDDDPDPSDEIDQLVSSLPDPSTLAGFKLEP
VDFEKDDDTNHHIEFITACSNCRAQNYFIETADRQKTKFIAGRIIPAIAT
TTSLVTGLVNLELYKLIDNKTDIEQYKNGFVNLALPFFGFSEPIASPKGE
YNNKKYDKIWDRFDIKGDIKLSDLIEHFEKDEGLEITMLSYGVSLLYASF
FPPKKLKERLNLPITQLVKLVTKKDIPAHVSTMILEICADDKEGEDVEVP
FITIHL

Ligand ID

61T

InChI

InChI=1S/C19H20F3N5O5S2/c20-19(21,22)33-12-3-1-2-10(6-12)13-8-16-24-5-4-15(27(16)26-13)25-14-7-11(17(28)18(14)29)9-32-34(23,30)31/h1-6,8,11,14,17-18,25,28-29H,7,9H2,(H2,23,30,31)/t11-,14-,17-,18+/m1/s1

InChIKey

KJDAGXLMHXUAGV-DGWLBADLSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.5	c1cc(cc(c1)SC(F)(F)F)c2cc3nccc(n3n2)N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)COS(=O)(=O)N
OpenEye OEToolkits 2.0.5	c1cc(cc(c1)SC(F)(F)F)c2cc3nccc(n3n2)NC4CC(C(C4O)O)COS(=O)(=O)N
CACTVS 3.385	N[S](=O)(=O)OC[CH]1C[CH](Nc2ccnc3cc(nn23)c4cccc(SC(F)(F)F)c4)[CH](O)[CH]1O
CACTVS 3.385	N[S](=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)c4cccc(SC(F)(F)F)c4)[C@H](O)[C@@H]1O

Formula

C19 H20 F3 N5 O5 S2

Name

[(1~{R},2~{R},3~{S},4~{R})-2,3-bis(oxidanyl)-4-[[2-[3-(trifluoromethylsulfanyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopentyl]methyl sulfamate;
MLN7243

PDB chain

5l6j 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	5l6j Dissecting the Specificity of Adenosyl Sulfamate Inhibitors Targeting the Ubiquitin-Activating Enzyme.
Resolution	2.68 Å
Binding residue (original residue number in PDB)	G443 A444 D470 K494 K519 V520 A542 L543 D544 N545 D547 A548 Y551
Binding residue (residue number reindexed from 1)	G432 A433 D459 K483 K508 V509 A531 L532 D533 N534 D536 A537 Y540
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=6.70,IC50=0.2uM

Catalytic site (original residue number in PDB)	R21 R481 D544 C600 T601 R603 N781 D782
Catalytic site (residue number reindexed from 1)	R10 R470 D533 C589 T590 R592 N770 D771
Enzyme Commision number	6.2.1.45: E1 ubiquitin-activating enzyme.

	Molecular Function
GO:0004839	ubiquitin activating enzyme activity
GO:0005515	protein binding
GO:0005524	ATP binding
GO:0008641	ubiquitin-like modifier activating enzyme activity
GO:0016874	ligase activity

	Biological Process
GO:0006511	ubiquitin-dependent protein catabolic process
GO:0006974	DNA damage response
GO:0016567	protein ubiquitination
GO:0036211	protein modification process
GO:0043412	macromolecule modification

	Cellular Component
GO:0005634	nucleus
GO:0005737	cytoplasm

PDB	RCSB:5l6j, PDBe:5l6j, PDBj:5l6j
PDBsum	5l6j
PubMed	28578874
UniProt	P22515\|UBA1_YEAST Ubiquitin-activating enzyme E1 1 (Gene Name=UBA1)

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Structure of PDB 5l6j Chain A Binding Site BS01