Structure of PDB 4iae Chain B Binding Site BS01

Receptor Information
>4iae Chain B (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 ID1DX
InChIInChI=1S/C35H33F4NO5/c36-31-16-17-32(45-23-25-6-8-26(9-7-25)27-12-14-30(15-13-27)35(37,38)39)29(21-31)18-20-40(19-2-1-3-33(41)42)22-24-4-10-28(11-5-24)34(43)44/h4-17,21H,1-3,18-20,22-23H2,(H,41,42)(H,43,44)
InChIKeyCRQMDXFUKDWARU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CCCCN(CCc1cc(F)ccc1OCc2ccc(cc2)c3ccc(cc3)C(F)(F)F)Cc4ccc(cc4)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ccc1CN(CCCCC(=O)O)CCc2cc(ccc2OCc3ccc(cc3)c4ccc(cc4)C(F)(F)F)F)C(=O)O
OpenEye OEToolkits 1.7.6c1cc(ccc1C[N@@](CCCCC(=O)O)CCc2cc(ccc2OCc3ccc(cc3)c4ccc(cc4)C(F)(F)F)F)C(=O)O
ACDLabs 12.01O=C(O)c1ccc(cc1)CN(CCCCC(=O)O)CCc4cc(F)ccc4OCc3ccc(c2ccc(cc2)C(F)(F)F)cc3
FormulaC35 H33 F4 N O5
Name4-({(4-carboxybutyl)[2-(5-fluoro-2-{[4'-(trifluoromethyl)biphenyl-4-yl]methoxy}phenyl)ethyl]amino}methyl)benzoic acid
ChEMBLCHEMBL5303375
DrugBank
ZINCZINC000003934945
PDB chain4iae Chain B 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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PDB4iae Insights into BAY 60-2770 Activation and S-Nitrosylation-Dependent Desensitization of Soluble Guanylyl Cyclase via Crystal Structures of Homologous Nostoc H-NOX Domain Complexes.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		M1 Y2 L4 V5 W74 Y83 F97 L101 H105 V108 F112 L115 R116 P118 Y134 S136 R138 L141 M144 L148
Binding residue
(residue number reindexed from 1)		M1 Y2 L4 V5 W74 Y83 F97 L101 H105 V108 F112 L115 R116 P118 Y134 S136 R138 L141 M144 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:4iae, PDBe:4iae, PDBj:4iae
PDBsum4iae
PubMed23614626
UniProtQ8YUQ7

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