Structure of PDB 2p0a Chain B Binding Site BS01

Receptor Information
>2p0a Chain B (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPRILLVIDDAHTDWSKYFHGKKVNGEIEIRVEQAEFSELNLAAYVTGGC
MVDMQRSFKPDFILVRQHAYSMALGEDYRSLVIGLQYGGLPAVNSLYSVY
NFCSKPWVFSQLIKIFHSLGPEKFPLVEQTFFPNHKPMVTAPHFPVVVKL
GHAHAGMGKIKVENQLDFQDITSVVAMAKTYATTEAFIDSKYDIRIQKIG
SNYKAYMRTSISGNWKANTGSAMLEQVAMTERYRLWVDSCSEMFGGLDIC
AVKAVHSKDGRDYIIEVMDSSMPLIGEHVEEDRQLMADLVVSKMSQLP
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[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
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain2p0a Chain B Residue 705 [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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PDB2p0a The crystal structure of human synapsin III (SYN3) in complex with AMPPNP
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K204 K248 H253 A254 G255 K258 E284 I287 D292 W314 K315 A316 N317 K352 I364 E365
Binding residue
(residue number reindexed from 1)		K105 K149 H154 A155 G156 K159 E185 I188 D193 W215 K216 A217 N218 K253 I265 E266
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0007269 neurotransmitter secretion
Cellular Component
GO:0008021 synaptic vesicle

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2p0a, PDBe:2p0a, PDBj:2p0a
PDBsum2p0a
PubMed
UniProtO14994|SYN3_HUMAN Synapsin-3 (Gene Name=SYN3)

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