Structure of PDB 1o0h Chain A Binding Site BS01
Receptor Information
>1o0h Chain A (length=124) Species:
9913
(Bos taurus) [
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KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHES
LADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTT
QANKHIIVACEGNPYVPVHFDASV
Ligand information
Ligand ID
ADP
InChI
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Formula
C10 H15 N5 O10 P2
Name
ADENOSINE-5'-DIPHOSPHATE
ChEMBL
CHEMBL14830
DrugBank
DB16833
ZINC
ZINC000012360703
PDB chain
1o0h Chain A Residue 1125 [
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Receptor-Ligand Complex Structure
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PDB
1o0h
High-resolution crystal structures of ribonuclease A complexed with adenylic and uridylic nucleotide inhibitors. Implications for structure-based design of ribonucleolytic inhibitors
Resolution
1.2 Å
Binding residue
(original residue number in PDB)
K7 Q11 H12 K41 C65 N67 Q69 N71 A109 E111 V118 H119
Binding residue
(residue number reindexed from 1)
K7 Q11 H12 K41 C65 N67 Q69 N71 A109 E111 V118 H119
Annotation score
4
Binding affinity
MOAD
: Ki=1.2uM
PDBbind-CN
: -logKd/Ki=5.92,Ki=1.2uM
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:1o0h
,
PDBe:1o0h
,
PDBj:1o0h
PDBsum
1o0h
PubMed
14573867
UniProt
P61823
|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)
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