Structure of PDB 5um6 Chain A Binding Site BS01

Receptor Information
>5um6 Chain A (length=962) Species: 284812 (Schizosaccharomyces pombe 972h-) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSNVLIIGCKGLGVEIAKNVCLAGVKSVTLYDPQPTRIEDLSSQYFLTED
DIGVPRAKVTVSKLAELNQYVPVSVVDELSTEYLKNFKCVVVTETSLTKQ
LEINDFTHKNHIAYIAADSRGLFGSIFCDFGENFICTDTDGNEPLTGMIA
SITDDGVVTMLEETRHGLENGDFVKFTEVKGMPGLNDGTPRKVEVKGPYT
FSIGSVKDLGSAGYNGVFTQVKVPTKISFKSLRESLKDPEYVYPDFGKMM
RPPQYHIAFQALSAFADAHEGSLPRPRNDIDAAEFFEFCKKIASTLQFDV
ELDEKLIKEISYQARGDLVAMSAFLGGAVAQEVLKATTSKFYPLKQYFYF
DSLESLPSSVTISEETCKPRGCRYDGQIAVFGSEFQEKIASLSTFLVGAG
AIGCEMLKNWAMMGVATGESGHISVTDMDSIEKSNLNRQFLFRPRDVGKL
KSECASTAVSIMNPSLTGKITSYQERVGPESEGIFGDEFFEKLSLVTNAL
DNVEARMYVDRRCVFFEKPLLESGTLGTKGNTQVVVPHLTESYGSSQDPP
EKSFPIATLKNFPNRIEHTIAWARDLFEGLFKQPIDNVNMYLSSPNFLET
SLKTSSNPREVLENIRDYLVTEKPLSFEECIMWARLQFDKFFNNNIQQLL
FNFPKDSVTSTGQPFWSGPKRAPTPLSFDIHNREHFDFIVAAASLYAFNY
GLKSETDPAIYERVLAGYNPPPFAPKSGIKIQVKQELKSIADSLPPPSSL
VGFRLTPAEFEKDDDSNHHIDFITAASNLRAMNYDITPADRFKTKFVAGK
IVPAMCTSTAVVSGLVCLELVKLVDGKKKIEEYKNGFFNLAIGLFTFSDP
IASPKMKVNGKEIDKIWDRYNLPDCTLQELIDYFQKEEGLEVTMLSSGVS
LLYANFQPPKKLAERLPLKISELVEQITKKKLEPFRKHLVLEICCDDANG
EDVEVPFICIKL
Ligand information
Ligand ID8EA
InChIInChI=1S/C19H32ClNS2/c1-2-3-4-5-6-7-8-9-14-21-15-16-22-23-17-18-10-12-19(20)13-11-18/h10-13,21H,2-9,14-17H2,1H3
InChIKeyMTCITSZEZJBERN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(CCCCCCCC)CNCCSSCc1ccc(cc1)Cl
CACTVS 3.385CCCCCCCCCCNCCSSCc1ccc(Cl)cc1
OpenEye OEToolkits 2.0.6CCCCCCCCCCNCCSSCc1ccc(cc1)Cl
FormulaC19 H32 Cl N S2
NameN-(2-{[(4-chlorophenyl)methyl]disulfanyl}ethyl)decan-1-amine
ChEMBLCHEMBL2010102
DrugBank
ZINCZINC000059364693
PDB chain5um6 Chain A Residue 1102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5um6 Domain alternation and active site remodeling are conserved structural features of ubiquitin E1.
Resolution2.794 Å
Binding residue
(original residue number in PDB)		K135 G307
Binding residue
(residue number reindexed from 1)		K99 G271
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R474 D537 A593 T594 K596
Catalytic site (residue number reindexed from 1) R438 D501 A557 T558 K560
Enzyme Commision number 6.2.1.45: E1 ubiquitin-activating enzyme.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
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
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0006511 ubiquitin-dependent protein catabolic process
GO:0006974 DNA damage response
GO:0016567 protein ubiquitination
GO:0036211 protein modification process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5um6, PDBe:5um6, PDBj:5um6
PDBsum5um6
PubMed28572513
UniProtO94609|UBA1_SCHPO Ubiquitin-activating enzyme E1 1 (Gene Name=ptr3)

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