Structure of PDB 8hbf Chain B Binding Site BS03

Receptor Information
>8hbf Chain B (length=573) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MYGFVNHALELLVIRNYGPEVWEDIKKEAQLDEEGQFLVRIIYDDSKTYD
LVAAASKVLNLNAGEILQMFGKMFFVFCQESGYDTILRVLGSNVREFLQN
LDALHDHLATIYPGMRAPSFRCTDAEKGKGLILHYYSEREGLQDIVIGII
KTVAQQIHGTEIDMKVIQQRNEECDHTQFLIEEKSRISPYTFCKAFPFHI
IFDRDLVVTQCGNAIYRVLPQLQPGNCSLLSVFSLVRPHIDISFHGILSH
INTVFVLRSKEGLLDVSCLRLKGQMIYLPEADSILFLCSPSVMNLDDLTR
RGLYLSDIPLHDATRDLVLLGEQFREEYKLTQELEILTDRLQLTLRALED
EKKKTDTLLYSVLPPSVANELRHKRPVPAKRYDNVTILFSGIVGFNAFCS
KHASGEGAMKIVNLLNDLYTRFDTLTDSRKNPFVYKVETVGDKYMTVSGL
PEPCIHHARSICHLALDMMEIAGQVQVDGESVQITIGIHTGEVVTGVIGQ
RMPRYCLFGNTVNLTSRTETTGEKGKINVSEYTYRCLMSPENSDPQFHLE
HRGPVSMKGKKEPMQVWFLSRKN
Ligand information
Ligand IDGZO
InChIInChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
InChIKeyWXXSNCNJFUAIDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)N(C)c1c(N)nc(nc1N)c2nn(Cc3ccccc3F)c4ncccc24
OpenEye OEToolkits 2.0.7CN(c1c(nc(nc1N)c2c3cccnc3n(n2)Cc4ccccc4F)N)C(=O)OC
FormulaC20 H19 F N8 O2
Namemethyl ~{N}-[4,6-bis(azanyl)-2-[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-~{N}-methyl-carbamate
ChEMBLCHEMBL2107834
DrugBankDB08931
ZINCZINC000003819392
PDB chain8hbf Chain B Residue 702 [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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PDB8hbf NO binds to the distal site of haem in the fully activated soluble guanylate cyclase.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		Y2 F4 V39 R40 F77 C78 S81 Y83 Y112 E370
Binding residue
(residue number reindexed from 1)		Y2 F4 V39 R40 F77 C78 S81 Y83 Y112 E335
Annotation score1
Enzymatic activity
Enzyme Commision number 4.6.1.2: guanylate cyclase.
Gene Ontology
Molecular Function
GO:0004016 adenylate cyclase activity
GO:0004383 guanylate cyclase activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0016829 lyase activity
GO:0016849 phosphorus-oxygen lyase activity
GO:0020037 heme binding
GO:0038023 signaling receptor activity
GO:0044877 protein-containing complex binding
GO:0046872 metal ion binding
GO:0047805 cytidylate cyclase activity
GO:0051879 Hsp90 protein binding
GO:0070026 nitric oxide binding
Biological Process
GO:0006182 cGMP biosynthetic process
GO:0007263 nitric oxide mediated signal transduction
GO:0008015 blood circulation
GO:0009190 cyclic nucleotide biosynthetic process
GO:0019934 cGMP-mediated signaling
GO:0035556 intracellular signal transduction
GO:0038060 nitric oxide-cGMP-mediated signaling
GO:0070482 response to oxygen levels
GO:0071732 cellular response to nitric oxide
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0008074 guanylate cyclase complex, soluble
GO:0032991 protein-containing complex
GO:0098831 presynaptic active zone cytoplasmic component
GO:0098978 glutamatergic synapse

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8hbf, PDBe:8hbf, PDBj:8hbf
PDBsum8hbf
PubMed36972843
UniProtQ02153|GCYB1_HUMAN Guanylate cyclase soluble subunit beta-1 (Gene Name=GUCY1B1)

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