Structure of PDB 1tl7 Chain A Binding Site BS04

Receptor Information
>1tl7 Chain A (length=189) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMFHKIYIQKHDNVSILFADIEGFTSLASQCTAQELVMTLNELFARFDKL
AAENHCLRIKILGDCYYCVSGLPEARADHAHCCVEMGMDMIEAISLVREM
TGVNVNMRVGIHSGRVHCGVLGLRKWQFDVWSNDVTLANHMEAGGKAGRI
HITKATLSYLNGDYEVEPGCGGERNAYLKEHSIETFLIL
Ligand information
Ligand IDONM
InChIInChI=1S/C18H23N6O15P3/c1-20-9-5-3-2-4-8(9)17(27)37-13-10(6-35-41(31,32)39-42(33,34)38-40(28,29)30)36-16(12(13)25)24-7-21-11-14(24)22-18(19)23-15(11)26/h2-5,7,10,12-13,16,20,25H,6H2,1H3,(H,31,32)(H,33,34)(H2,28,29,30)(H3,19,22,23,26)/t10-,12-,13-,16-/m1/s1
InChIKeyDSPRYHPLXXUNHS-XNIJJKJLSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=C(N)NC1=O)C(O)C4OC(=O)c3ccccc3NC
CACTVS 3.341CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC(=Nc34)N
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3N=C(NC4=O)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3N=C(NC4=O)N)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O
FormulaC18 H23 N6 O15 P3
Name3'-O-(N-METHYLANTHRANILOYL)-GUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL403351
DrugBank
ZINCZINC000049792258
PDB chain1tl7 Chain A Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1tl7 Structural basis for the inhibition of mammalian membrane adenylyl cyclase by 2 '(3')-O-(N-Methylanthraniloyl)-guanosine 5 '-triphosphate.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D396 G399 F400 T401 A409 L412 L438 G439 D440
Binding residue
(residue number reindexed from 1)		D20 G23 F24 T25 A33 L36 L62 G63 D64
Annotation score2
Binding affinityPDBbind-CN: -logKd/Ki=7.92,Ki=12nM
Enzymatic activity
Catalytic site (original residue number in PDB) D396 I397 D440 H516
Catalytic site (residue number reindexed from 1) D20 I21 D64 H140
Enzyme Commision number 4.6.1.1: adenylate cyclase.
Gene Ontology
Molecular Function
GO:0016849 phosphorus-oxygen lyase activity
Biological Process
GO:0009190 cyclic nucleotide biosynthetic process
GO:0035556 intracellular signal transduction

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Molecular Function
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Biological Process
External links
PDB RCSB:1tl7, PDBe:1tl7, PDBj:1tl7
PDBsum1tl7
PubMed15591060
UniProtP30803|ADCY5_CANLF Adenylate cyclase type 5 (Gene Name=ADCY5)

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