Structure of PDB 1kk1 Chain A Binding Site BS02

Receptor Information
>1kk1 Chain A (length=397) Species: 29292 (Pyrococcus abyssi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRQAEVNIGMVGHVDHGKTTLTKALTGVWTDSEELRRGITIKIGFADAEI
RRCPNCGRYSTSPVCPYCGHETEFVRRVSFIDAPGHEALMTTMLAGASLM
DGAILVIAANEPCPRPQTREHLMALQIIGQKNIIIAQNKIELVDKEKALE
NYRQIKEFIEGTVAENAPIIPISALHGANIDVLVKAIEDFIPTPKRDPNK
PPKMLVLRSFDVNKPGKLVGGVLDGSIVQGKLKVGDEIEIRPGVPYEEHG
RIKYEPITTEIVSLQAGGQFVEEAYPGGLVGVGTKLDPYLTKGDLMAGNV
VGKPGKLPPVWDSLRLEVHLLERVVEQELKVEPIKRKEVLLLNVGTARTM
GLVTGLGKDEIEVKLQIPVCAEPGDRVAISRQIGSRWRLIGYGIIKE
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 chain1kk1 Chain A Residue 412 [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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PDB1kk1 The large subunit of initiation factor aIF2 is a close structural homologue of elongation factors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		V19 D20 G22 K23 T24 T25 N145 K146 E148 L149 S180 L182
Binding residue
(residue number reindexed from 1)		V14 D15 G17 K18 T19 T20 N138 K139 E141 L142 S173 L175
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) D20 K23 T24 T47 H93
Catalytic site (residue number reindexed from 1) D15 K18 T19 T40 H86
Enzyme Commision number 3.6.5.3: protein-synthesizing GTPase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0003743 translation initiation factor activity
GO:0003746 translation elongation factor activity
GO:0003924 GTPase activity
GO:0005525 GTP binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0001731 formation of translation preinitiation complex
GO:0006412 translation
GO:0006413 translational initiation
GO:0006414 translational elongation
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1kk1, PDBe:1kk1, PDBj:1kk1
PDBsum1kk1
PubMed11927566
UniProtQ9V1G0|IF2G_PYRAB Translation initiation factor 2 subunit gamma (Gene Name=eif2g)

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