Structure of PDB 4oyo Chain A Binding Site BS02

Receptor Information
>4oyo 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 ID1WC
InChIInChI=1S/C10H9ClN2/c1-7-9(6-12-13-7)8-4-2-3-5-10(8)11/h2-6H,1H3,(H,12,13)
InChIKeyCOMPGPWYKZNXNH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1[nH]ncc1c2ccccc2Cl
OpenEye OEToolkits 1.7.6Cc1c(cn[nH]1)c2ccccc2Cl
ACDLabs 12.01Clc1ccccc1c2c(nnc2)C
FormulaC10 H9 Cl N2
Name4-(2-chlorophenyl)-5-methyl-1H-pyrazole
ChEMBLCHEMBL1400949
DrugBank
ZINCZINC000015923412
PDB chain4oyo 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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PDB4oyo Crystal structure of human soluble adenylate cyclase reveals a distinct, highly flexible allosteric bicarbonate binding pocket.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		F45 K95 L102 L166 V167 F336 M337 F338
Binding residue
(residue number reindexed from 1)		F45 K95 L102 L166 V167 F336 M337 F338
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.52,IC50>300uM
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:4oyo, PDBe:4oyo, PDBj:4oyo
PDBsum4oyo
PubMed24616449
UniProtQ96PN6|ADCYA_HUMAN Adenylate cyclase type 10 (Gene Name=ADCY10)

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