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Receptor Information

>3e7b Chain B (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

SLNLDSIIGRLLEVQGSRPGKNVQLTENEIRGLCLKSREIFLSQPILLEL
EAPLKICGDIHGQYYDLLRLFEYGGFPPESNYLFLGDYVDRGKQSLETIC
LLLAYKIKYPENFFLLRGNHECASINRIYGFYDECKRRYNIKLWKTFTDC
FNCLPIAAIVDEKIFCCHGGLSPDLQSMEQIRRIMRPTDVPDQGLLCDLL
WSDPDKDVQGWGENDRGVSFTFGAEVVAKFLHKHDLDLICRAHQVVEDGY
EFFAKRQLVTLFSAPNYCGEFDNAGAMMSVDETLMCSFQILKPA

Ligand ID

E7B

InChI

InChI=1S/C41H68O14/c1-21(2)36(53-34(47)20-31(45)35(40(50)51)27(8)39(48)49)38(52-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(55-37)17-15-23(4)33(54-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3,(H,48,49)(H,50,51)/b35-27-/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38-,41+/m0/s1

InChIKey

FLYBGKSOQRCWMB-SPVJCFRKSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1CCC2(CCC(C(O2)C(C)CCC(C(C)C(=O)CC(C(C(C(C)C)OC(=O)CC(C(=C(C)C(=O)O)C(=O)O)O)OC)O)O)C)OC1CCC(C)C(=O)C
CACTVS 3.341	CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)\C(C(O)=O)=C(/C)C(O)=O)C(C)C
OpenEye OEToolkits 1.5.0	C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@@H]([C@@H](C(C)C)OC(=O)C[C@H](/C(=C(\C)/C(=O)O)/C(=O)O)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C
CACTVS 3.341	CO[CH]([CH](O)CC(=O)[CH](C)[CH](O)CC[CH](C)[CH]1O[C]2(CC[CH](C)[CH](CC[CH](C)C(C)=O)O2)CC[CH]1C)[CH](OC(=O)C[CH](O)C(C(O)=O)=C(C)C(O)=O)C(C)C
ACDLabs 10.04	O=C(O)\C(=C(/C(=O)O)C(O)CC(=O)OC(C(C)C)C(OC)C(O)CC(=O)C(C)C(O)CCC(C2OC1(OC(C(CC1)C)CCC(C(=O)C)C)CCC2C)C)C

Formula

C41 H68 O14

Name

PDB chain

3e7b Chain B Residue 500 [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	3e7b Crystal structures of protein phosphatase-1 bound to nodularin-R and tautomycin: a novel scaffold for structure-based drug design of serine/threonine phosphatase inhibitors
Resolution	1.7 Å
Binding residue (original residue number in PDB)	R96 C127 I130 V195 W206 D220 R221 V223 H248 Q249 V250 Y272 F276
Binding residue (residue number reindexed from 1)	R91 C122 I125 V190 W201 D215 R216 V218 H243 Q244 V245 Y267 F271
Annotation score	1
Binding affinity	MOAD: ic50=0.16nM

Catalytic site (original residue number in PDB)	D64 H66 D92 D95 R96 N124 H125 H173 R221 H248
Catalytic site (residue number reindexed from 1)	D59 H61 D87 D90 R91 N119 H120 H168 R216 H243
Enzyme Commision number	3.1.3.16: protein-serine/threonine phosphatase.

	Molecular Function
GO:0016787	hydrolase activity

PDB	RCSB:3e7b, PDBe:3e7b, PDBj:3e7b
PDBsum	3e7b
PubMed	18992256
UniProt	P62136\|PP1A_HUMAN Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (Gene Name=PPP1CA)

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Structure of PDB 3e7b Chain B Binding Site BS03