Structure of PDB 4jqh Chain A Binding Site BS01

Receptor Information
>4jqh Chain A (length=182) Species: 103690 (Nostoc sp. PCC 7120 = FACHB-418) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYGLVNKAIQDMISKHHGEDTWEAIKQKAGLEDIDFFVGMEAYSDDVTYH
LVGAASEVLGKPAEELLIAFGEYWVTYTSEEGYGELLASAGDSLPEFMEN
LDNLHARVGLSFPQLRPPAFECQHTSSKSMELHYQSTRAGLAPMVLGLLH
GLGKRFQTKVEVTQTAFRETGEDHDIFSIKYE
Ligand information
Ligand ID1MF
InChIInChI=1S/C40H39NO6/c42-39(43)12-6-7-26-41(28-30-13-19-35(20-14-30)40(44)45)27-25-34-8-4-5-11-38(34)46-29-31-15-17-32(18-16-31)33-21-23-37(24-22-33)47-36-9-2-1-3-10-36/h1-5,8-11,13-24H,6-7,12,25-29H2,(H,42,43)(H,44,45)
InChIKeyKJMQIQGZRNYQSS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CCCCN(CCc1ccccc1OCc2ccc(cc2)c3ccc(Oc4ccccc4)cc3)Cc5ccc(cc5)C(O)=O
OpenEye OEToolkits 1.7.6c1ccc(cc1)Oc2ccc(cc2)c3ccc(cc3)COc4ccccc4CCN(CCCCC(=O)O)Cc5ccc(cc5)C(=O)O
ACDLabs 12.01O=C(O)c1ccc(cc1)CN(CCCCC(=O)O)CCc5ccccc5OCc4ccc(c3ccc(Oc2ccccc2)cc3)cc4
FormulaC40 H39 N O6
Name4-{[(4-carboxybutyl)(2-{2-[(4'-phenoxybiphenyl-4-yl)methoxy]phenyl}ethyl)amino]methyl}benzoic acid
ChEMBLCHEMBL3040659
DrugBank
ZINCZINC000096938318
PDB chain4jqh Chain A Residue 201 [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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PDB4jqh Insights into soluble guanylyl cyclase activation derived from improved heme-mimetics.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M1 Y2 V5 M40 W74 Y83 F97 L101 H105 V108 S111 F112 L115 R116 P118 Y134 S136 R138 L141 L148
Binding residue
(residue number reindexed from 1)		M1 Y2 V5 M40 W74 Y83 F97 L101 H105 V108 S111 F112 L115 R116 P118 Y134 S136 R138 L141 L148
Annotation score1
Enzymatic activity
Enzyme Commision number 4.6.1.2: guanylate cyclase.
Gene Ontology
Molecular Function
GO:0020037 heme binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4jqh, PDBe:4jqh, PDBj:4jqh
PDBsum4jqh
PubMed24090476
UniProtQ8YUQ7

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