Structure of PDB 4gni Chain B Binding Site BS01

Receptor Information
>4gni Chain B (length=384) Species: 759272 (Thermochaetoides thermophila DSM 1495) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ERVVIGITFGNSNSSIAHTVDDKAEVIANEDGDRQIPTILSYVDGDEYYG
QQAKNFLVRNPKNTVAYFRDILGQDFKSVDPTHNHASAHPQEAGDNVVFT
IKDKAEEDAEPSTLTVSEIATRYLRRLVGAASEYLGKKVTSAVITIPTNF
TEKQKAALIAAAAAADLEVLQLISEPAAAVLAYDSDKIIVVADLGGSRSD
VTVLASRSGMYTILATVHDYEYHGIALDKVLIDHFSKEFLKKNPGAKDPR
ENPRSLAKLRLEAESTKRALSRSTNASFSVESLIDGLDFASTINRLRYET
IARTVFEGFNRLVESAVKKAGLDPLDVDEVIMSGGTSNTPRIAANFRYIF
PESTRILAPSTDPSALNPSELQARGAALQASLIQ
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain4gni Chain B Residue 502 [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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PDB4gni Structural characterization of a eukaryotic chaperone-the ribosome-associated complex.
Resolution1.796 Å
Binding residue
(original residue number in PDB)		G21 N22 S23 N24 G213 G214 S215 R216 G242 E282 K285 R286 S289 G353 N356
Binding residue
(residue number reindexed from 1)		G10 N11 S12 N13 G195 G196 S197 R198 G224 E264 K267 R268 S271 G335 N338
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) T19 R80 E186 D211
Catalytic site (residue number reindexed from 1) T8 R69 E175 D193
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0140662 ATP-dependent protein folding chaperone

View graph for
Molecular Function
External links
PDB RCSB:4gni, PDBe:4gni, PDBj:4gni
PDBsum4gni
PubMed23202586
UniProtG0RZX9

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