Structure of PDB 1aux Chain B Binding Site BS02
Receptor Information
>1aux Chain B (length=292) Species:
9913
(Bos taurus) [
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AARVLLVIDEPHTDWAKYFKGKKIHGEIDIKVEQAEFSDLNLVAHANGGF
SVDMEVLRNGVKVVRSLKPDFVLIRQHAFSMARNGDYRSLVIGLQYAGIP
SINSLHSVYNFCDKPWVFAQMVRLHKKLGTEEFPLINQTFYPNHKEMLSS
TTYPVVVKMGHAHSGMGKVKVDNQHDFQDIASVVALTKTYATTEPFIDAK
YDVRIQKIGQNYKAYMRTLEQIAMSDRYKLWVDTCSEIFGGLDICAVEAL
HGKDGRDHIIEVVGSSMPLIGDHQDEDKQLIVELVVNKMAQA
Ligand information
Ligand ID
AGS
InChI
InChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKey
NLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01
O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
Formula
C10 H16 N5 O12 P3 S
Name
PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBL
CHEMBL131890
DrugBank
DB02930
ZINC
ZINC000008295128
PDB chain
1aux Chain B Residue 800 [
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Receptor-Ligand Complex Structure
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PDB
1aux
Synapsin I is structurally similar to ATP-utilizing enzymes.
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
V267 K269 H274 S275 G276 K279 E305 F307 I308 L375 E386
Binding residue
(residue number reindexed from 1)
V156 K158 H163 S164 G165 K168 E194 F196 I197 L250 E261
Annotation score
1
Enzymatic activity
Enzyme Commision number
?
Gene Ontology
Molecular Function
GO:0005524
ATP binding
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:1aux
,
PDBe:1aux
,
PDBj:1aux
PDBsum
1aux
PubMed
9463376
UniProt
P17599
|SYN1_BOVIN Synapsin-1 (Gene Name=SYN1)
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