Structure of PDB 6xjn Chain A Binding Site BS01

Receptor Information
>6xjn Chain A (length=417) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TYEWSSEEEEPVKKAGPVQVLIVKDDHSFELDETALNRILLSEAVRDKEV
VAVSVAGAFRKGKSFLMDFMLRYMYNQESVDWVGDYNEPLTGFSWRETTG
IQIWSEIFLINKPDGKKVAVLLMDTQGTFDSQSTLRDSATVFALSTMISS
IQVYNLSQNVQEDDLQHLQLFTEYGRLAMEETFLKPFQSLIFLVRDWSFP
YEFSYGADGGAKFLEKRLKVSGNQHEELQNVRKHIHSCFTNISCFLLPHP
GLKVATNPNFDGKLKEIDDEFIKNLKILIPWLLSPESLDIKEINGNKITC
RGLVEYFKAYIKIYQGEELPHPKSMLQATAEANNLAAVATAKDTYNKKME
EICGGDKPFLAPNDLQTKHLQLKEESVKLFRGVKKMGGEEFSRRYLQQLE
SEIDELYIQYIKHNDSK
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain6xjn Chain A Residue 501 [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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PDB6xjn The hypervariable region of atlastin-1 is a site for intrinsic and extrinsic regulation.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R77 K78 G79 K80 S81 F82 Q148 R217 D218 P272 V276 N279 P280
Binding residue
(residue number reindexed from 1)		R60 K61 G62 K63 S64 F65 Q126 R195 D196 P250 V254 N257 P258
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.5.-
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding

View graph for
Molecular Function
External links
PDB RCSB:6xjn, PDBe:6xjn, PDBj:6xjn
PDBsum6xjn
PubMed34546351
UniProtQ8WXF7|ATLA1_HUMAN Atlastin-1 (Gene Name=ATL1)

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