Structure of PDB 4ii2 Chain A Binding Site BS01

Receptor Information
>4ii2 Chain A (length=977) Species: 284812 (Schizosaccharomyces pombe 972h-) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NTIDEGLYSRQLYVLGHEAMKQMSQSNVLIIGCKGLGVEIAKNVCLAGVK
SVTLYDPQPTRIEDLSSQYFLTEDDIGVPRAKVTVSKLAELNQYVPVSVV
DELSTEYLKNFKCVVVTETSLTKQLEINDFTHKNHIAYIAADSRGLFGSI
FCDFGENFICTDTDGNEPLTGMIASITDDGVVTMLEETRHGLENGDFVKF
TEVKGMPGLNDGTPRKVEVKGPYTFSIGSVKDLGSAGYNGVFTQVKVPTK
ISFKSLRESLKDPEYVYPDFGKMMRPPQYHIAFQALSAFADAHEGSLPRP
RNDIDAAEFFEFCKKIASTLQFDVELDEKLIKEISYQARGDLVAMSAFLG
GAVAQEVLKATTSKFYPLKQYFYFDSLESLPSSVTISEETCKPRGCRYDG
QIAVFGSEFQEKIASLSTFLVGAGAIGCEMLKNWAMMGVATGESGHISVT
DMDSIEKSNLNRQFLFRPRDVGKLKSECASTAVSIMNPSLTGKITSYQER
VGPESEGIFGDEFFEKLSLVTNALDNVEARMYVDRRCVFFEKPLLESGTL
GTKGNTQVVVPHLTESYGSSQDPPEKSFPICTLKNFPNRIEHTIAWARDL
FEGLFKQPIDNVNMYLSSPNFLETSLKTSSNPREVLENIRDYLVTEKPLS
FEECIMWARLQFDKFFNNNIQQLLFNFPKDSVTSTGQPFWSGPKRAPTPL
SFDIHNREHFDFIVAAASLYAFNYGLKSETDPAIYERVLAGYNPPPFAPK
SLKSIADSLPPPSSLVGFRLTPAEFEKDDDSNHHIDFITAASNLRAMNYD
ITPADRFKTKFVAGKIVPAMCTSTAVVSGLVCLELVKLVDGKKKIEEYKN
GFFNLAIGLFTFSDPIASPKMKVNGKEIDKIWDRYNLPDCTLQELIDYFQ
KEEGLEVTMLSSGVSLLYANFQPPKKLAERLPLKISELVEQITKKKLEPF
RKHLVLEICCDDANGEDVEVPFICIKL
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain4ii2 Chain A Residue 1103 [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]
PDB4ii2 Structure of a ubiquitin E1-E2 complex: insights to E1-E2 thioester transfer.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R22 A437 D463 M464 D465 N471 R474 Q475 K487 R512 V513 L536 D537 N538
Binding residue
(residue number reindexed from 1)		R10 A425 D451 M452 D453 N459 R462 Q463 K475 R500 V501 L524 D525 N526
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R22 R474 D537 C593 T594 K596
Catalytic site (residue number reindexed from 1) R10 R462 D525 C581 T582 K584
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4ii2, PDBe:4ii2, PDBj:4ii2
PDBsum4ii2
PubMed23416107
UniProtO94609|UBA1_SCHPO Ubiquitin-activating enzyme E1 1 (Gene Name=ptr3)

[Back to BioLiP]