Structure of PDB 5tr4 Chain C Binding Site BS01

Receptor Information
>5tr4 Chain C (length=951) Species: 559292 (Saccharomyces cerevisiae S288C) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IDESLYSRQLYVLGKEAMLKMQTSNVLILGLKGLGVEIAKNVVLAGVKSM
TVFDPEPVQLADLSTQFFLTEKDIGQKRGDVTRAKLAELNAYVPVNVLDS
LDDVTQLSQFQVVVATDTVSLEDKVKINEFCHSSGIRFISSETRGLFGNT
FVDLGDEFTVLDPTGEEPRTGMVSDIEPDGTVTMLDDNRHGLEDGNFVRF
SEVEGLDKLNDGTLFKVEVLGPFAFRIGSVKEYGEYKKGGIFTEVKVPRK
ISFKSLKQQLSNPEFVFSDFAKFDRAAQLHLGFQALHQFAVRHNGELPRT
MNDEDANELIKLVTDLSVQQPEVLGEGVDVNEDLIKELSYQARGDIPGVV
AFFGGLVAQEVLKACSGKFTPLKQFMYFDSLESLPDPKNFPRNEKTTQPV
NSRYDNQIAVFGLDFQKKIANSKVFLVGSGAIGCEMLKNWALLGLGSGSD
GYIVVTDMDSIEKSNLNRQFLFRPKDVGKNKSEVAAEAVCAMNPDLKGKI
NAKIDRVGPETEEIFNDSFWESLDFVTNALDNVDARTYVDRRCVFYRKPL
LESGTLGTKGNTQVIIPRLTESYSSSRDPPEKSIPLCTLRSFPNKIDHTI
AWAKSLFQGYFTDSAENVNMYLVKGVLESISDSLSSKPHNFEDCIKWARL
EFEKKFNHDIKQLLFNFPKDAKTGEPFWSGAKRAPTPLEFDIYNNDHFHF
VVAGASLRAYNYGIKSDKPNVDEYKSVIDHMIIPEFTPNANLKIQVNDKL
EPVDFEKDDDTNHHIEFITACSNCRAQNYFIETADRQKTKFIAGRIIPAI
ATTTSLVTGLVNLELYKLIDNKTDIEQYKNGFVNLALPFFGFSEPIASPK
GEYNNKKYDKIWDRFDIKGDIKLSDLIEHFEKDEGLEITMLSYGVSLLYA
SFFPPKKLKERLNLPITQLVKLVTVSTMILEICADDKEGEDVEVPFITIH
L
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 chain5tr4 Chain D Residue 101 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5tr4 Identification and Characterization of a Small Molecule Inhibitor of the Ubiquitin Activating Enzyme (TAK-243)
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A444 D470 M471 K494 R519 V520 A542 L543 N545 D547 A548 Y551
Binding residue
(residue number reindexed from 1)		A431 D457 M458 K481 R506 V507 A529 L530 N532 D534 A535 Y538
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) R8 R468 D531 C587 T588 R590 N747 D748
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5tr4, PDBe:5tr4, PDBj:5tr4
PDBsum5tr4
PubMed
UniProtP22515|UBA1_YEAST Ubiquitin-activating enzyme E1 1 (Gene Name=UBA1)

[Back to BioLiP]