Structure of PDB 4oyo Chain A Binding Site BS03

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 503 [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)		T52 G98 V411 A415
Binding residue
(residue number reindexed from 1)		T52 G98 V411 A415
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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