Structure of PDB 4g8l Chain C Binding Site BS01

Receptor Information
>4g8l Chain C (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSSGRRAAVEDNHLLIKAVQNEDVDLVQQLLEGGANVNFQEEEGGWTPLH
NAVQMSREDIVELLLRHGADPVLRKKNGATPFILAAIAGSVKLLKLFLSK
GADVNECDFYGFTAFMEAAVYGKVKALKFLYKRGANVNLRRKTKGGATAL
MDAAEKGHVEVLKILLDEMGADVNACDNMGRNALIHALLSSDDSDVEAIT
HLLLDHGADVNVRGERGKTPLILAVEKKHLGLVQRLLEQEHIEINDTDSD
GKTALLLAVELKLKKIAELLCKRGASTDLVMTARRNYDHSLVKVLLSHGA
Ligand information
Ligand ID25A
InChIInChI=1S/C30H38N15O19P3/c31-22-13-25(37-4-34-22)43(7-40-13)28-19(49)16(46)10(60-28)2-58-66(53,54)64-21-18(48)12(62-30(21)45-9-42-15-24(33)36-6-39-27(15)45)3-59-67(55,56)63-20-17(47)11(1-57-65(50,51)52)61-29(20)44-8-41-14-23(32)35-5-38-26(14)44/h4-12,16-21,28-30,46-49H,1-3H2,(H,53,54)(H,55,56)(H2,31,34,37)(H2,32,35,38)(H2,33,36,39)(H2,50,51,52)/t10-,11-,12-,16-,17-,18-,19-,20-,21-,28-,29-,30-/m1/s1
InChIKeySIIZPVYVXNXXQG-UQTMIEBXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4n5cnc6c5ncnc6N)CO[P@@](=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7n8cnc9c8ncnc9N)COP(=O)(O)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[C@@H]4[C@H](O)[C@@H](CO[P@](O)(=O)O[C@@H]5[C@H](O)[C@@H](CO[P](O)(O)=O)O[C@H]5n6cnc7c(N)ncnc67)O[C@H]4n8cnc9c(N)ncnc89)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5cnc6c5ncnc6N)COP(=O)(O)OC7C(C(OC7n8cnc9c8ncnc9N)COP(=O)(O)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[CH]4[CH](O)[CH](CO[P](O)(=O)O[CH]5[CH](O)[CH](CO[P](O)(O)=O)O[CH]5n6cnc7c(N)ncnc67)O[CH]4n8cnc9c(N)ncnc89)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OCC9OC(n1c2ncnc(N)c2nc1)C(OP(=O)(O)OCC8OC(n4cnc3c(ncnc34)N)C(OP(=O)(O)OCC7OC(n5c6ncnc(N)c6nc5)C(O)C7O)C8O)C9O
FormulaC30 H38 N15 O19 P3
Name5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5')ADENOSINE
ChEMBLCHEMBL414948
DrugBank
ZINC
PDB chain4g8l Chain C Residue 401 [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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PDB4g8l Innate Immune Messenger 2-5A Tethers Human RNase L into Active High-Order Complexes.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		E55 E57 G58 W60 Q68 K89 Y124 F126 E131 Y135 R155
Binding residue
(residue number reindexed from 1)		E41 E43 G44 W46 Q54 K75 Y110 F112 E117 Y121 R141
Annotation score1
Binding affinityBindingDB: IC50=20nM,EC50=0.210000nM
Enzymatic activity
Enzyme Commision number 3.1.26.-
External links
PDB RCSB:4g8l, PDBe:4g8l, PDBj:4g8l
PDBsum4g8l
PubMed23084743
UniProtQ05823|RN5A_HUMAN 2-5A-dependent ribonuclease (Gene Name=RNASEL)

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