Structure of PDB 1px2 Chain A Binding Site BS02

Receptor Information
>1px2 Chain A (length=294) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AARVLLVIDEPHTDWAKYFKGKKIHGEIDIKVEQAEFSDLNLVAHANGGF
SVDMEVLRNGVKVVRSLKPDFVLIRQHAFSMARNGDYRSLVIGLQYAGIP
SVNSLHSVYNFCDKPWVFAQMVRLHKKLGTEEFPLIDQTFYPNHKEMLSS
TTYPVVVKMGHAHSGMGKVKVDNQHDFQDIASVVALTKTYATAEPFIDAK
YDVRVQKIGQNYKAYMRTWKLEQIAMSDRYKLWVDTCSEIFGGLDICAVE
ALHGKDGRDHIIEVVGSSMPLIGDHQDEDKQLIVELVVNKMTQA
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 chain1px2 Chain A Residue 800 [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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PDB1px2 Tetramerization and ATP binding by a protein comprising the A, B, and C domains of rat synapsin I.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		K225 K269 H274 S275 G276 K279 E305 F307 I308 L375 E386
Binding residue
(residue number reindexed from 1)		K114 K158 H163 S164 G165 K168 E194 F196 I197 L252 E263
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:1px2, PDBe:1px2, PDBj:1px2
PDBsum1px2
PubMed14688264
UniProtP09951|SYN1_RAT Synapsin-1 (Gene Name=Syn1)

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