Structure of PDB 4clz Chain A Binding Site BS01

Receptor Information
>4clz Chain A (length=458) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNTPKEEFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISG
FTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDA
LLALWRVERKQLKNIITVVIKCSLEIHGLFETVKIGLAAGHISMLVFGDE
THSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQ
RAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLACTLKPDPE
LEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEI
GPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFPGEKVPDELT
HALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVIGQK
VNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSGPLY
QYWGRTEK
Ligand information
Ligand ID4DS
InChIInChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+
InChIKeyYSCNMFDFYJUPEF-OWOJBTEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1N=C=S)S(=O)(=O)O)/C=C/c2ccc(cc2S(=O)(=O)O)N=C=S
CACTVS 3.385O[S](=O)(=O)c1cc(ccc1C=Cc2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S
ACDLabs 12.01O=S(=O)(O)c1cc(\N=C=S)ccc1\C=C\c2ccc(\N=C=S)cc2S(=O)(=O)O
OpenEye OEToolkits 1.7.6c1cc(c(cc1N=C=S)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)N=C=S
CACTVS 3.385O[S](=O)(=O)c1cc(ccc1/C=C/c2ccc(cc2[S](O)(=O)=O)N=C=S)N=C=S
FormulaC16 H10 N2 O6 S4
Name4,4'-Diisothiocyano-2,2'-stilbenedisulfonic acid
ChEMBLCHEMBL1162148
DrugBank
ZINCZINC000006844860
PDB chain4clz Chain A Residue 1479 [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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PDB4clz Crystal Structures of Human Soluble Adenylyl Cyclase Reveal Mechanisms of Catalysis and of its Activation Through Bicarbonate.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		F8 D10 V14 R15 A252 C253 Q276 I277 N279 Q283 T399
Binding residue
(residue number reindexed from 1)		F8 D10 V14 R15 A242 C243 Q266 I267 N269 Q273 T389
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.37,IC50=43uM
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:4clz, PDBe:4clz, PDBj:4clz
PDBsum4clz
PubMed24567411
UniProtQ96PN6|ADCYA_HUMAN Adenylate cyclase type 10 (Gene Name=ADCY10)

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