Structure of PDB 4clt Chain A Binding Site BS03

Receptor Information
>4clt Chain A (length=462) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNTPKEEFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISG
FTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDA
LLALWRVERKQLKNIITVVIKCSLEIHGLFGLDIRVKIGLAAGHISMLVF
GDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESV
PDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLACTLKP
DPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKA
EEIGPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFPGEKVPD
ELTHALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVI
GQKVNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSG
PLYQYWGRTEKV
Ligand information
Ligand IDCMP
InChIInChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyIVOMOUWHDPKRLL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C4C(O3)COP(=O)(O4)O)O)N
ACDLabs 10.04O=P3(OCC4OC(n1c2ncnc(N)c2nc1)C(O)C4O3)O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH]4CO[P](O)(=O)O[CH]4[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](O)(=O)O[C@H]4[C@H]3O
FormulaC10 H12 N5 O6 P
NameADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE;
CYCLIC AMP;
CAMP
ChEMBLCHEMBL316966
DrugBankDB02527
ZINCZINC000003873977
PDB chain4clt Chain A Residue 1473 [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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PDB4clt Crystal Structures of Human Soluble Adenylyl Cyclase Reveal Mechanisms of Catalysis and of its Activation Through Bicarbonate.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		A97 G98 F336 L345 V406 V411 N412 R416
Binding residue
(residue number reindexed from 1)		A97 G98 F329 L338 V399 V404 N405 R409
Annotation score5
Binding affinityMOAD: Ki=54.2uM
Enzymatic activity
Enzyme Commision number 4.6.1.1: adenylate cyclase.
Gene Ontology
Biological Process
GO:0009190 cyclic nucleotide biosynthetic process
GO:0035556 intracellular signal transduction

View graph for
Biological Process
External links
PDB RCSB:4clt, PDBe:4clt, PDBj:4clt
PDBsum4clt
PubMed24567411
UniProtQ96PN6|ADCYA_HUMAN Adenylate cyclase type 10 (Gene Name=ADCY10)

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