Structure of PDB 3qnu Chain A Binding Site BS01

Receptor Information
>3qnu Chain A (length=395) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KAGPVQVLIVKDDHSFELDETALNRILLSEAVRDKEVVAVSVAGAFRKGK
SFLMDFMLRYMYNQESVDWVGDYNEPLTGFSWRGGSERETTGIQIWSEIF
LINKPDGKKVAVLLMDTQGTFDSQSTLRDSATVFALSTMISSIQVYNLSQ
NVQEDDLQHLQLFTEYGRLAMEETFLKPFQSLIFLVRDWSFPYEFSYGAD
GGAKFLEKRLKVSGRKHIHSCFTNISCFLLPHPGLKVATNPNFDGKLKEI
DDEFIKNLKILIPWLLSPESLDIKEINGNKITCRGLVEYFKAYIKIYQGE
ELPHPKSMLQATAEANNLAAVATAKDTYNKKMEEICGGDKPFLAPNDLQT
KHLQLKEESVKLFRGVKKMGGEEFSRRYLQQLESEIDELYIQYIK
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 chain3qnu Chain A Residue 593 [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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PDB3qnu Structures of the atlastin GTPase provide insight into homotypic fusion of endoplasmic reticulum membranes.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		R77 K78 G79 K80 S81 F82 R113 R217 D218 P272 V276 N279 P280
Binding residue
(residue number reindexed from 1)		R47 K48 G49 K50 S51 F52 R83 R187 D188 P233 V237 N240 P241
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:3qnu, PDBe:3qnu, PDBj:3qnu
PDBsum3qnu
PubMed21368113
UniProtQ8WXF7|ATLA1_HUMAN Atlastin-1 (Gene Name=ATL1)

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