Structure of PDB 4idn Chain A Binding Site BS01

Receptor Information
>4idn 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]
KKAGPVQVLIVKDDHSFELDETALNRILLSEAVRDKEVVAVSVAGAFRKG
KSFLMDFMLRYMYNQESVDWVGDYNEPLTGFSWRGGSERETTGIQIWSEI
FLINKPDGKKVAVLLMDTQGTFDSQSTLRDSATVFALSTMISSIQVYNLS
QNVQEDDLQHLQLFTEYGRLAMEETFLKPFQSLIFLVRDWSFPYEFSYGA
DGGAKFLEKRLKVSGNQHEELQNVRKHIHSCFTNISCFLLPHPGLKVATN
PNFDGKLKEIDDEFIKNLKILIPWLLSPESLDIKEINGNKITCRGLVEYF
KAYIKIYQGEELPHPKSMLQATAEANNLAAVATAKDTYNKKMEEICGGDK
PFLAPNDLQTKHLQLKEESVKLFRGVKKMGGEEFSRRYLQQLESEIDELY
IQYIKHNDSKNIFHAAR
Ligand information
Ligand IDGNP
InChIInChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKeyUQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H17 N6 O13 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBLCHEMBL1233085
DrugBankDB02082
ZINCZINC000037868676
PDB chain4idn 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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PDB4idn Structural basis for conformational switching and GTP loading of the large G protein atlastin.
Resolution2.252 Å
Binding residue
(original residue number in PDB)		F76 R77 G79 K80 S81 F82 W112 R113 R118 E119 T120 R217 D218 P272 V276
Binding residue
(residue number reindexed from 1)		F47 R48 G50 K51 S52 F53 W83 R84 R89 E90 T91 R188 D189 P243 V247
Annotation score3
Binding affinityMOAD: Kd=5.77uM
PDBbind-CN: -logKd/Ki=5.24,Kd=5.77uM
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:4idn, PDBe:4idn, PDBj:4idn
PDBsum4idn
PubMed23334294
UniProtQ8WXF7|ATLA1_HUMAN Atlastin-1 (Gene Name=ATL1)

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