Structure of PDB 4oz3 Chain A Binding Site BS01

Receptor Information
>4oz3 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 ID1Z8
InChIInChI=1S/C10H7F3N2/c11-10(12,13)9-8(6-14-15-9)7-4-2-1-3-5-7/h1-6H,(H,14,15)
InChIKeyWXEWNBPXLKAGHA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c2nncc2c1ccccc1
CACTVS 3.385FC(F)(F)c1n[nH]cc1c2ccccc2
OpenEye OEToolkits 1.9.2c1ccc(cc1)c2c[nH]nc2C(F)(F)F
FormulaC10 H7 F3 N2
Name4-phenyl-3-(trifluoromethyl)-1H-pyrazole
ChEMBL
DrugBank
ZINCZINC000000108681
PDB chain4oz3 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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PDB4oz3 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 L102 L166 V167 V172 R176 F336 M337
Binding residue
(residue number reindexed from 1)		F45 K95 L102 L166 V167 V172 R176 F336 M337
Annotation score1
Binding affinityMOAD: ic50=28uM
PDBbind-CN: -logKd/Ki=4.55,IC50=28uM
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:4oz3, PDBe:4oz3, PDBj:4oz3
PDBsum4oz3
PubMed24616449
UniProtQ96PN6|ADCYA_HUMAN Adenylate cyclase type 10 (Gene Name=ADCY10)

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