Structure of PDB 5o5k Chain A Binding Site BS01

Receptor Information
>5o5k Chain A (length=216) Species: 1299331 (Mycobacterium intracellulare 1956) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVMEAEYERSEALLANMLPGSIAERLKSSSRSVIADKYDEVSVLFADIVG
FTERASTTTPADLVRFLNRLYGAFDELVDKHGLEKIKVSGDSYMVVSGVP
RARPDHAFALADFALDMANVAAALKDPHGDPVPLRMGMACGPVVAGVVGS
RRFFYDVWGDAVNVASRMESTDSVGRIQVPEAMYERLKNEFVLQERGRIE
VKGKGVMRTWYLIGRK
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 chain5o5k Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5o5k Role of the nucleotidyl cyclase helical domain in catalytically active dimer formation.
Resolution3.4 Å
Binding residue
(original residue number in PDB)		D256 G259 F260 T261 S298 G299 D300
Binding residue
(residue number reindexed from 1)		D47 G50 F51 T52 S89 G90 D91
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D256 I257 D300 R376 K411
Catalytic site (residue number reindexed from 1) D47 I48 D91 R167 K202
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:5o5k, PDBe:5o5k, PDBj:5o5k
PDBsum5o5k
PubMed29087332
UniProtX8CHM4

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