Structure of PDB 2xoi Chain A Binding Site BS01

Receptor Information
>2xoi Chain A (length=123) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESL
ADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQ
ANKHIIVACEGNPYVPVHFDASV
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 chain2xoi 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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PDB2xoi Functional and Structural Analyses of N-Acylsulfonamide-Linked Dinucleoside Inhibitors of Ribonuclease A.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		N44 T45 N67 N71 A109 H119 F120
Binding residue
(residue number reindexed from 1)		N43 T44 N66 N70 A108 H118 F119
Annotation score1
Binding affinityMOAD: Ki=0.00046M
PDBbind-CN: -logKd/Ki=3.34,Ki=0.46mM
Enzymatic activity
Catalytic site (original residue number in PDB) H12 K41 H119 F120 D121
Catalytic site (residue number reindexed from 1) H11 K40 H118 F119 D120
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:2xoi, PDBe:2xoi, PDBj:2xoi
PDBsum2xoi
PubMed21205197
UniProtP61823|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)

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