Structure of PDB 4oyb Chain A Binding Site BS01

Receptor Information
>4oyb Chain A (length=468) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNTPKEEFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISG
FTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDA
LLALWRVERKQLKNIITVVIKCSLEIHGLFETQEWEEGLDIRVKIGLAAG
HISMLVFGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRS
MIEIESVPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLR
LACTLKPDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLM
FEDQDKAEEIGPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGF
PGEKVPDELTHALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTV
RHEYTVIGQKVNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVM
KGVADSGPLYQYWGRTEK
Ligand information
Ligand ID1VJ
InChIInChI=1S/C13H13N3O5/c1-2-19-10(17)7-20-9-5-3-4-8(6-9)12(18)11-13(14)16-21-15-11/h3-6H,2,7H2,1H3,(H2,14,16)
InChIKeyNZZKZVXNXRENSN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)COc1cccc(c1)C(=O)c2nonc2N
ACDLabs 12.01O=C(c1cccc(OCC(=O)OCC)c1)c2nonc2N
OpenEye OEToolkits 1.9.2CCOC(=O)COc1cccc(c1)C(=O)c2c(non2)N
FormulaC13 H13 N3 O5
Nameethyl 2-[3-[(4-azanyl-1,2,5-oxadiazol-3-yl)carbonyl]phenoxy]ethanoate
ChEMBL
DrugBank
ZINCZINC000098208036
PDB chain4oyb Chain A 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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PDB4oyb Crystal structure of human soluble adenylate cyclase reveals a distinct, highly flexible allosteric bicarbonate binding pocket.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F45 K95 A97 L102 L166 V167 F336 M337 F338
Binding residue
(residue number reindexed from 1)		F45 K95 A97 L102 L166 V167 F336 M337 F338
Annotation score1
Binding affinityMOAD: ic50=1.6uM
PDBbind-CN: -logKd/Ki=5.80,IC50=1.6uM
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:4oyb, PDBe:4oyb, PDBj:4oyb
PDBsum4oyb
PubMed24616449
UniProtQ96PN6|ADCYA_HUMAN Adenylate cyclase type 10 (Gene Name=ADCY10)

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