Structure of PDB 2xog Chain A Binding Site BS01

Receptor Information
>2xog Chain A (length=121) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETAAAKFERQHMDSSTASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLAD
VQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQAN
KHIIVACEGNPYVPVHFDASV
Ligand information
Ligand IDSFB
InChIInChI=1S/C20H24N8O11S/c21-15-10-16(23-5-22-15)28(6-24-10)19-13(33)12(32)14(39-19)17(34)26-40(36,37)4-7-8(3-29)38-18(11(7)31)27-2-1-9(30)25-20(27)35/h1-2,5-8,11-14,18-19,29,31-33H,3-4H2,(H,26,34)(H2,21,22,23)(H,25,30,35)/t7-,8-,11-,12+,13-,14+,18-,19-/m1/s1
InChIKeyKEQMCGJHYDWPEW-ZSIUBJGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NS(=O)(=O)CC4C(OC(C4O)N5C=CC(=O)NC5=O)CO)O)O)N
ACDLabs 12.01O=C(NS(=O)(=O)CC2C(OC(N1C(=O)NC(=O)C=C1)C2O)CO)C5OC(n3c4ncnc(N)c4nc3)C(O)C5O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)N[S](=O)(=O)C[CH]4[CH](O)[CH](O[CH]4CO)N5C=CC(=O)NC5=O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NS(=O)(=O)C[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=O)NC5=O)CO)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N[S](=O)(=O)C[C@H]4[C@@H](O)[C@@H](O[C@@H]4CO)N5C=CC(=O)NC5=O
FormulaC20 H28 N8 O11 S
Name(2S,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-N-[[(2S,3S,4R,5R)-5-(2,4-DIOXOPYRIMIDIN-1-YL)-4-HYDROXY-2-(HYDROXYMETHYL)OXOLAN-3-YL]METHYLSULFONYL]-3,4-DIHYDROXY-OXOLANE-2-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000064746665
PDB chain2xog Chain A Residue 1125 [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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PDB2xog Functional and Structural Analyses of N-Acylsulfonamide-Linked Dinucleoside Inhibitors of Ribonuclease A.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		V43 N44 T45 N67 Q69 N71 A109 H119 F120
Binding residue
(residue number reindexed from 1)		V40 N41 T42 N64 Q66 N68 A106 H116 F117
Annotation score1
Binding affinityMOAD: Ki=0.37mM
PDBbind-CN: -logKd/Ki=3.43,Ki=0.37mM
Enzymatic activity
Catalytic site (original residue number in PDB) H12 K41 H119 F120 D121
Catalytic site (residue number reindexed from 1) H11 K38 H116 F117 D118
Enzyme Commision number 4.6.1.18: pancreatic ribonuclease.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0004519 endonuclease activity
GO:0004522 ribonuclease A activity
GO:0004540 RNA nuclease activity
GO:0005515 protein binding
GO:0016829 lyase activity
Biological Process
GO:0050830 defense response to Gram-positive bacterium
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2xog, PDBe:2xog, PDBj:2xog
PDBsum2xog
PubMed21205197
UniProtP61823|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)

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