Structure of PDB 2qtv Chain B Binding Site BS02

Receptor Information
>2qtv Chain B (length=164) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HGKLLFLGLDNAGKTTLLHMLKNDRLATLQPTWHPTSEELAIGNIKFTTF
DLGGHIQARRLWKDYFPEVNGIVFLVDAADPERFDEARVELDALFNIAEL
KDVPFVILGNKIDAPNAVSEAELRSALGLLNTTGIEGQRPVEVFMCSVVM
RNGYLEAFQWLSQY
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 chain2qtv Chain B Residue 200 [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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PDB2qtv Insights into COPII coat nucleation from the structure of Sec23.Sar1 complexed with the active fragment of Sec31.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D32 N33 G35 K36 T37 T38 P53 T54 G76 N132 K133 D135 S172 V173 V174
Binding residue
(residue number reindexed from 1)		D10 N11 G13 K14 T15 T16 P31 T32 G54 N110 K111 D113 S147 V148 V149
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H77
Catalytic site (residue number reindexed from 1) H55
Enzyme Commision number 3.6.5.-
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
Biological Process
GO:0006886 intracellular protein transport

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2qtv, PDBe:2qtv, PDBj:2qtv
PDBsum2qtv
PubMed17981133
UniProtP20606|SAR1_YEAST Small COPII coat GTPase SAR1 (Gene Name=SAR1)

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