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Receptor Information

>2h44 Chain A (length=326) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EETRELQSLAAAVVPSAQTLKITDFSFSDFELSDLETALCTIRMFTDLNL
VQNFQMKHEVLCRWILSVKKNYRKNVAYHNWRHAFNTAQCMFAALKAGKI
QNKLTDLEILALLIAALSHDLDHRGVNNSYIQRSEHPLAQLYCHSIMEHH
HFDQCLMILNSPGNQILSGLSIEEYKTTLKIIKQAILATDLALYIKRRGE
FFELIRKNQFNLEDPHQKELFLAMLMTACDLSAITKPWPIQQRIAELVAT
EFFDQGDRERKELNIEPTDLMNREKKNKIPSMQVGFIDAICLQLYEALTH
VSEDCFPLLDGCRKNRQKWQALAEQQ

Ligand ID

7CA

InChI

InChI=1S/C27H32O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h6-9,11-13,20,22-23,27-30,32-33H,5,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1

InChIKey

PFVZUXQCELCLBL-LVKFHIPRSA-N

SMILES

Software	SMILES
CACTVS 3.341	COc1ccc(cc1)C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)c4c(O)cc(O)c(CCC(C)C)c4O2
OpenEye OEToolkits 1.5.0	CC1C(C(C(C(O1)OC2=C(Oc3c(c(cc(c3C2=O)O)O)CCC(C)C)c4ccc(cc4)OC)O)O)O
OpenEye OEToolkits 1.5.0	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3c(c(cc(c3C2=O)O)O)CCC(C)C)c4ccc(cc4)OC)O)O)O
ACDLabs 10.04	O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3c(c(O)cc(O)c23)CCC(C)C)c4ccc(OC)cc4
CACTVS 3.341	COc1ccc(cc1)C2=C(O[CH]3O[CH](C)[CH](O)[CH](O)[CH]3O)C(=O)c4c(O)cc(O)c(CCC(C)C)c4O2

Formula

C27 H32 O10

Name

5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-OXO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE;
ICARISID II

PDB chain

2h44 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2h44 Multiple Conformations of Phosphodiesterase-5: Implications for enzyme function and drug development
Resolution	1.8 Å
Binding residue (original residue number in PDB)	H613 Y664 I665 S668 D764 A767 I768 Q775 A779 F786 L804 M816 Q817 F820
Binding residue (residue number reindexed from 1)	H79 Y130 I131 S134 D230 A233 I234 Q241 A245 F252 L270 M282 Q283 F286
Annotation score	1
Binding affinity	MOAD: ic50=1.7uM PDBbind-CN: -logKd/Ki=5.77,IC50=1.7uM

Enzyme Commision number

3.1.4.35: 3',5'-cyclic-GMP phosphodiesterase.

	Molecular Function
GO:0004114	3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081	phosphoric diester hydrolase activity

	Biological Process
GO:0007165	signal transduction

PDB	RCSB:2h44, PDBe:2h44, PDBj:2h44
PDBsum	2h44
PubMed	16735511
UniProt	O76074\|PDE5A_HUMAN cGMP-specific 3',5'-cyclic phosphodiesterase (Gene Name=PDE5A)

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Structure of PDB 2h44 Chain A Binding Site BS03