Structure of PDB 1cjt Chain A Binding Site BS04

Receptor Information
>1cjt 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 IDDAD
InChIInChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m1/s1
InChIKeyOAKPWEUQDVLTCN-RQJHMYQMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@@H]3CC[C@@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3CC[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3CC[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CCC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N
FormulaC10 H16 N5 O11 P3
Name2',3'-DIDEOXYADENOSINE-5'-TRIPHOSPHATE
ChEMBL
DrugBank
ZINCZINC000012501708
PDB chain1cjt Chain A Residue 102 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cjt Two-metal-Ion catalysis in adenylyl cyclase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		D396 I397 G399 F400 T401 L438 G439 D440 R484
Binding residue
(residue number reindexed from 1)		D20 I21 G23 F24 T25 L62 G63 D64 R108
Annotation score3
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1cjt, PDBe:1cjt, PDBj:1cjt
PDBsum1cjt
PubMed10427002
UniProtP30803|ADCY5_CANLF Adenylate cyclase type 5 (Gene Name=ADCY5)

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