Structure of PDB 1afl Chain A Binding Site BS01
Receptor Information
>1afl Chain A (length=124) Species:
9913
(Bos taurus) [
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KETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHES
LADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTT
QANKHIIVACEGNPYVPVHFDASV
Ligand information
Ligand ID
ATR
InChI
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(27-29(17,18)19)6(16)4(26-10)1-25-31(23,24)28-30(20,21)22/h2-4,6-7,10,16H,1H2,(H,23,24)(H2,11,12,13)(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1
InChIKey
YPTPYQSAVGGMFN-KQYNXXCUSA-N
SMILES
Software
SMILES
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[P](O)(O)=O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)OP(=O)(O)O)N
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)OP(=O)(O)O)N
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(OP(=O)(O)O)C3O
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O[P](O)(O)=O
Formula
C10 H16 N5 O13 P3
Name
2'-MONOPHOSPHOADENOSINE-5'-DIPHOSPHATE
ChEMBL
DrugBank
DB02363
ZINC
ZINC000013523101
PDB chain
1afl Chain A Residue 125 [
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Receptor-Ligand Complex Structure
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PDB
1afl
Crystal structures of ribonuclease A complexes with 5'-diphosphoadenosine 3'-phosphate and 5'-diphosphoadenosine 2'-phosphate at 1.7 A resolution.
Resolution
1.7 Å
Binding residue
(original residue number in PDB)
K7 H12 C65 N67 Q69 N71 A109 E111 V118 H119
Binding residue
(residue number reindexed from 1)
K7 H12 C65 N67 Q69 N71 A109 E111 V118 H119
Annotation score
1
Binding affinity
MOAD
: Ki=520nM
PDBbind-CN
: -logKd/Ki=6.28,Ki=520nM
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:1afl
,
PDBe:1afl
,
PDBj:1afl
PDBsum
1afl
PubMed
9154942
UniProt
P61823
|RNAS1_BOVIN Ribonuclease pancreatic (Gene Name=RNASE1)
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