Structure of PDB 5o5l Chain C Binding Site BS03

Receptor Information
>5o5l Chain C (length=224) Species: 1299331 (Mycobacterium intracellulare 1956) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQRAEAVMEAEYERSEALLANMLPGSIAERLKSSSRSVIADKYDEVSVLF
ADIVGFTERASTTTPADLVRFLNRLYGAFDELVDKHGLEKIKVSGDSYMV
VSGVPRARPDHAFALADFALDMANVAAALKDPHGDPVPLRMGMACGPVVA
GVVGSRRFFYDVWGDAVNVASRMESTDSVGRIQVPEAMYERLKNEFVLQE
RGRIEVKGKGVMRTWYLIGRKADE
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 chain5o5l Chain D Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5o5l Role of the nucleotidyl cyclase helical domain in catalytically active dimer formation.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		D365 W367 G368 V371 N372 R376 K411
Binding residue
(residue number reindexed from 1)		D161 W163 G164 V167 N168 R172 K207
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D256 I257 D300 R376 K411
Catalytic site (residue number reindexed from 1) D52 I53 D96 R172 K207
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:5o5l, PDBe:5o5l, PDBj:5o5l
PDBsum5o5l
PubMed29087332
UniProtX8CHM4

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