Structure of PDB 5l6j Chain C Binding Site BS01

Receptor Information
>5l6j Chain C (length=1003) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AGEIDESLYSRQLYVLGKEAMLKMQTSNVLILGLKGLGVEIAKNVVLAGV
KSMTVFDPEPVQLADLSTQFFLTEKDIGQKRGDVTRAKLAELNAYVPVNV
LDSLDDVTQLSQFQVVVATDTVSLEDKVKINEFCHSSGIRFISSETRGLF
GNTFVDLGDEFTVLDPTGEEPRTGMVSDIEPDGTVTMLDDNRHGLEDGNF
VRFSEVEGLDKLNDGTLFKVEVLGPFAFRIGSVKEYGEYKKGGIFTEVKV
PRKISFKSLKQQLSNPEFVFSDFAKFDRAAQLHLGFQALHQFAVRHNGEL
PRTMNDEDANELIKLVTDLSVQQPEVLGEGVDVNEDLIKELSYQARGDIP
GVVAFFGGLVAQEVLKACSGKFTPLKQFMYFDSLESLPDPKNFPRNEKTT
QPVNSRYDNQIAVFGLDFQKKIANSKVFLVGSGAIGCEMLKNWALLGLGS
GSDGYIVVTDNDSIEKSNLNRQFLFRPKDVGKNKSEVAAEAVCAMNPDLK
GKINAKIDKVGPETEEIFNDSFWESLDFVTNALDNVDARTYVDRRCVFYR
KPLLESGTLGTKGNTQVIIPRLTESYSSSRDPPEKSIPLCTLRSFPNKID
HTIAWAKSLFQGYFTDSAENVNMYLTQPNFVEQTLKQSGDVKGVLESISD
SLSSKPHNFEDCIKWARLEFEKKFNHDIKQLLFNFPKDAKTSNGEPFWSG
AKRAPTPLEFDIYNNDHFHFVVAGASLRAYNYGIKSNSKPNVDEYKSVID
HMIIPEFTPNANLKIQVNDDDPDSDEIDQLVSSLPDPSTLAGFKLEPVDF
EKDDDTNHHIEFITACSNCRAQNYFIETADRQKTKFIAGRIIPAIATTTS
LVTGLVNLELYKLIDNKTDIEQYKNGFVNLALPFFGFSEPIASPKGEYNN
KKYDKIWDRFDIKGDIKLSDLIEHFEKDEGLEITMLSYGVSLLYASFFPP
KKLKERLNLPITQLVKLVTKKDIPAHVSTMILEICADDKEGEDVEVPFIT
IHL
Ligand information
Ligand ID61T
InChIInChI=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
InChIKeyKJDAGXLMHXUAGV-DGWLBADLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(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 2.0.5c1cc(cc(c1)SC(F)(F)F)c2cc3nccc(n3n2)NC4CC(C(C4O)O)COS(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)OC[CH]1C[CH](Nc2ccnc3cc(nn23)c4cccc(SC(F)(F)F)c4)[CH](O)[CH]1O
CACTVS 3.385N[S](=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(nn23)c4cccc(SC(F)(F)F)c4)[C@H](O)[C@@H]1O
FormulaC19 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
ChEMBLCHEMBL4297405
DrugBankDB15013
ZINC
PDB chain5l6j Chain D Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5l6j Dissecting the Specificity of Adenosyl Sulfamate Inhibitors Targeting the Ubiquitin-Activating Enzyme.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		A444 D470 K494 K519 V520 L543 D544 N545 D547 A548
Binding residue
(residue number reindexed from 1)		A434 D460 K484 K509 V510 L533 D534 N535 D537 A538
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R21 R481 D544 C600 T601 R603 N781 D782
Catalytic site (residue number reindexed from 1) R11 R471 D534 C590 T591 R593 N768 D769
Enzyme Commision number 6.2.1.45: E1 ubiquitin-activating enzyme.
Gene Ontology
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5l6j, PDBe:5l6j, PDBj:5l6j
PDBsum5l6j
PubMed28578874
UniProtP22515|UBA1_YEAST Ubiquitin-activating enzyme E1 1 (Gene Name=UBA1)

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