Structure of PDB 6mn8 Chain A Binding Site BS03

Receptor Information
>6mn8 Chain A (length=399) Species: 6282 (Onchocerca volvulus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AHHHHHHIEISKDENYSEWYVQVITKAEMIEYYDISGCYVLRPWSYAIWE
FIQEWFDEEIKKLGVKNCYFPLFVSQSALEKEFAPEVAWITRAGQSDLAE
AIAIRPTSETVMYPSYAKWVQSHRDLPIKLNQWCNVVRWEFKHPTPFLRT
REFLWQEGHTAFQSKDEAEDEVFKILDLYAQIYIDLLAIPVIKGRKGGDF
TATVEAYVPVNGRGIQGATSHHLGQNFSKMFNISFEDPNGGGKIYAWQNS
WGISTRTIGALVMIHGDNCGLVLPPRVATIQMIIVPVGITKDEQKTALIE
KAKEINNKLMDASIRAELDIRDHISPGWKFNHWELKGVPVRIEIGPKDLA
NNQVTCVIRYSGEKRTIPIDGLASKCKDMLEEIHYSMYNRILEVRESHT
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 chain6mn8 Chain A Residue 604 [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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PDB6mn8 Crystal Structure of Prolyl-tRNA Synthetase from Onchocerca volvulus with bound Halofuginone and nucleotide
Resolution2.35 Å
Binding residue
(original residue number in PDB)		R190 E192 R201 T202 F205 W207 Q275 A277 T278 S313 R315
Binding residue
(residue number reindexed from 1)		R138 E140 R149 T150 F153 W155 Q216 A218 T219 S254 R256
Annotation score3
Enzymatic activity
Enzyme Commision number 6.1.1.15: proline--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004827 proline-tRNA ligase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006433 prolyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm
GO:0017101 aminoacyl-tRNA synthetase multienzyme complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6mn8, PDBe:6mn8, PDBj:6mn8
PDBsum6mn8
PubMed
UniProtA0A2K6VKP7

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