Structure of PDB 4g8l Chain A Binding Site BS02

Receptor Information
>4g8l Chain A (length=307) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SSGRRAAVEDNHLLIKAVQNEDVDLVQQLLEGGANVNFQEEEGGWTPLHN
AVQMSREDIVELLLRHGADPVLRKKNGATPFILAAIAGSVKLLKLFLSKG
ADVNECDFYGFTAFMEAAVYGKVKALKFLYKRGANVNLRRKTKEDQERLR
GATALMDAAEKGHVEVLKILLDEMGADVNACDNMGRNALIHALLSSDDSD
VEAITHLLLDHGADVNVRGERGKTPLILAVEKKHLGLVQRLLEQEHIEIN
DTDSDGKTALLLAVELKLKKIAELLCKRGASTCGDLVMTARRNYDHSLVK
VLLSHGA
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 B 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)		M306 R309 R310 Y312
Binding residue
(residue number reindexed from 1)		M288 R291 R292 Y294
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.00,Kd=10nM
BindingDB: 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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