Structure of PDB 1pk8 Chain B Binding Site BS02

Receptor Information
>1pk8 Chain B (length=292) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARVLLVIDEPHTDWAKYFKGKKIHGEIDIKVEQAEFSDLNLVAHANGGFS
VDMEVRSLKPDFVLIRQHAFSMARNGDYRSLVIGLQYAGIPSVNSLHSVY
NFCDKPWVFAQMVRLHKKLGTEEFPLIDQTFYPNHKEMLSSTTYPVVVKM
GHAHSGMGKVKVDNQHDFQDIASVVALTKTYATAEPFIDAKYDVRVQKIG
QNYKAYMRTWKTNTGSAMLEQIAMSDRYKLWVDTCSEIFGGLDICAVEAL
HGKDGRDHIIEVVGSSMPLIGDHQDEDKQLIVELVVNKMTQA
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 chain1pk8 Chain B Residue 801 [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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PDB1pk8 Tetramerization and ATP binding by a protein comprising the A, B, and C domains of rat synapsin I.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K225 V267 K269 H274 S275 G276 K279 E305 F307 I308 W335 T337 N338 E373 L375
Binding residue
(residue number reindexed from 1)		K105 V147 K149 H154 S155 G156 K159 E185 F187 I188 W210 T212 N213 E248 L250
Annotation score4
Binding affinityMOAD: Kd=120nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0007269 neurotransmitter secretion
Cellular Component
GO:0008021 synaptic vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1pk8, PDBe:1pk8, PDBj:1pk8
PDBsum1pk8
PubMed14688264
UniProtP09951|SYN1_RAT Synapsin-1 (Gene Name=Syn1)

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