Structure of PDB 1rpg Chain A Binding Site BS01

Receptor Information
>1rpg Chain A (length=124) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHES
LADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTT
QANKHIIVACEGNPYVPVHFDASV
Ligand information
Ligand IDCPA
InChIInChI=1S/C19H25N8O9P/c20-13-1-2-26(19(30)25-13)15-4-10(11(5-28)34-15)36-37(31,32)33-6-12-9(29)3-14(35-12)27-8-24-16-17(21)22-7-23-18(16)27/h1-2,7-12,14-15,28-29H,3-6H2,(H,31,32)(H2,20,25,30)(H2,21,22,23)/t9-,10-,11+,12+,14+,15+/m0/s1
InChIKeyLYWWDKIADIGKTH-IDMWBNCISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@@](=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=CC(=NC5=O)N)O)N
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O[P](O)(=O)OC[CH]3O[CH](C[CH]3O)n4cnc5c(N)ncnc45)[CH](CO)O2
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O[P@@](O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](CO)O2
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OC4CC(OC4CO)N5C=CC(=NC5=O)N)O)N
ACDLabs 10.04O=C1N=C(N)C=CN1C5OC(CO)C(OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)CC4O)C5
FormulaC19 H25 N8 O9 P
Name2'-DEOXYCYTIDINE-2'-DEOXYADENOSINE-3',5'-MONOPHOSPHATE
ChEMBLCHEMBL1088749
DrugBankDB02573
ZINCZINC000015894754
PDB chain1rpg Chain A Residue 126 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1rpg The structures of RNase A complexed with 3'-CMP and d(CpA): active site conformation and conserved water molecules.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		H12 V43 N44 T45 Q69 N71 A109 E111 H119 F120
Binding residue
(residue number reindexed from 1)		H12 V43 N44 T45 Q69 N71 A109 E111 H119 F120
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H12 K41 H119 F120 D121
Catalytic site (residue number reindexed from 1) H12 K41 H119 F120 D121
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:1rpg, PDBe:1rpg, PDBj:1rpg
PDBsum1rpg
PubMed7756988
UniProtP61823|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)

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