Structure of PDB 4oya Chain A Binding Site BS01

Receptor Information
>4oya 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 ID1VE
InChIInChI=1S/C17H13N5O3/c18-17-15(21-25-22-17)16(23)10-4-3-5-11(8-10)24-9-14-19-12-6-1-2-7-13(12)20-14/h1-8H,9H2,(H2,18,22)(H,19,20)
InChIKeyBVOFVPANMGREFZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1nonc1C(=O)c2cccc(OCc3[nH]c4ccccc4n3)c2
ACDLabs 12.01O=C(c3cccc(OCc2nc1ccccc1n2)c3)c4nonc4N
OpenEye OEToolkits 1.9.2c1ccc2c(c1)[nH]c(n2)COc3cccc(c3)C(=O)c4c(non4)N
FormulaC17 H13 N5 O3
Name(4-azanyl-1,2,5-oxadiazol-3-yl)-[3-(1H-benzimidazol-2-ylmethoxy)phenyl]methanone
ChEMBL
DrugBank
ZINCZINC000098208035
PDB chain4oya Chain A Residue 501 [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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PDB4oya Crystal structure of human soluble adenylate cyclase reveals a distinct, highly flexible allosteric bicarbonate binding pocket.
Resolution2.03 Å
Binding residue
(original residue number in PDB)		F45 K95 A97 D99 L102 L166 V167 R176 F296 F336 M337 F338 S343
Binding residue
(residue number reindexed from 1)		F45 K95 A97 D99 L102 L166 V167 R176 F296 F336 M337 F338 S343
Annotation score1
Binding affinityMOAD: ic50=0.36uM
PDBbind-CN: -logKd/Ki=6.44,IC50=0.36uM
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:4oya, PDBe:4oya, PDBj:4oya
PDBsum4oya
PubMed24616449
UniProtQ96PN6|ADCYA_HUMAN Adenylate cyclase type 10 (Gene Name=ADCY10)

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