Structure of PDB 1it6 Chain B Binding Site BS03

Receptor Information
>1it6 Chain B (length=293) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNIDSIIQRLLEVRGSKPGKNVQLQENEIRGLCLKSREIFLSQPILLELE
APLKICGDIHGQYYDLLRLFEYGGFPPESNYLFLGDYVDRGKQSLETICL
LLAYKIKYPENFFLLRGNHECASINRIYGFYDECKRRYNIKLWKTFTDCF
NCLPIAAIVDEKIFCCHGGLSPDLQSMEQIRRIMRPTDVPDQGLLCDLLW
SDPDKDVLGWGENDRGVSFTFGAEVVAKFLHKHDLDLICRAHQVVEDGYE
FFAKRQLVTLFSAPNYCGEFDNAGAMMSVDETLMCSFQILKPA
Ligand information
Ligand IDCYU
InChIInChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37?,38-,39+,40-,41-,42+,43?,44?,45+,46-,50+/m0/s1
InChIKeyFKAWLXNLHHIHLA-VQHJTIBFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COCC(C(O)C(O)C(=O)NCC[CH](C)c1occ(C=CC[CH]2O[C]3(C[CH](O)[CH]2C)O[CH]([CH](C[CH](O)[CH](C)[CH](O)[CH](C)C=C(C)C(C)=CC=CC(C)=CC#N)OC)[CH](O[P](O)(O)=O)C3(C)C)n1)N(C)C
CACTVS 3.341COCC(C(O)C(O)C(=O)NCC[C@H](C)c1occ(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)\C=C(C)\C(C)=C\C=C\C(C)=C/C#N)OC)[C@H](O[P](O)(O)=O)C3(C)C)n1)N(C)C
ACDLabs 10.04N#C\C=C(/C=C/C=C(/C(=C/C(C)C(O)C(C)C(O)CC(OC)C3OC1(OC(C(C(O)C1)C)C\C=C\c2nc(oc2)C(C)CCNC(=O)C(O)C(O)C(N(C)C)COC)C(C3OP(=O)(O)O)(C)C)C)C)C
C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)\C=C(/C)\C(=C\C=C\C(=C/C#N)\C)\C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C\C=C\c3coc(n3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O
OpenEye OEToolkits 1.5.0CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=Cc3coc(n3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O
FormulaC50 H81 N4 O15 P
NameCALYCULIN A
ChEMBL
DrugBank
ZINC
PDB chain1it6 Chain B Residue 1501 [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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PDB1it6 Crystal structure of the complex between calyculin A and the catalytic subunit of protein phosphatase 1.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R96 S129 I130 Y134 W206 D220 R221 V223 Q249 Y272
Binding residue
(residue number reindexed from 1)		R90 S123 I124 Y128 W200 D214 R215 V217 Q243 Y266
Annotation score1
Binding affinityMOAD: Ki=4.1nM
Enzymatic activity
Catalytic site (original residue number in PDB) D64 H66 D92 D95 R96 N124 H125 H173 R221 H248
Catalytic site (residue number reindexed from 1) D58 H60 D86 D89 R90 N118 H119 H167 R215 H242
Enzyme Commision number 3.1.3.16: protein-serine/threonine phosphatase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0004721 phosphoprotein phosphatase activity
GO:0004722 protein serine/threonine phosphatase activity
GO:0005515 protein binding
GO:0005521 lamin binding
GO:0008157 protein phosphatase 1 binding
GO:0016787 hydrolase activity
GO:0016791 phosphatase activity
GO:0017018 myosin phosphatase activity
GO:0019901 protein kinase binding
GO:0019903 protein phosphatase binding
GO:0019904 protein domain specific binding
GO:0044877 protein-containing complex binding
GO:0046872 metal ion binding
Biological Process
GO:0000070 mitotic sister chromatid segregation
GO:0000165 MAPK cascade
GO:0001824 blastocyst development
GO:0005977 glycogen metabolic process
GO:0006470 protein dephosphorylation
GO:0007283 spermatogenesis
GO:0030182 neuron differentiation
GO:0032922 circadian regulation of gene expression
GO:0042752 regulation of circadian rhythm
GO:0043153 entrainment of circadian clock by photoperiod
GO:0046822 regulation of nucleocytoplasmic transport
GO:0048511 rhythmic process
GO:0051301 cell division
GO:0060252 positive regulation of glial cell proliferation
Cellular Component
GO:0000775 chromosome, centromeric region
GO:0000776 kinetochore
GO:0000781 chromosome, telomeric region
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005694 chromosome
GO:0005730 nucleolus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005815 microtubule organizing center
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005925 focal adhesion
GO:0016607 nuclear speck
GO:0030496 midbody
GO:0032154 cleavage furrow
GO:0032991 protein-containing complex
GO:0043197 dendritic spine
GO:0072357 PTW/PP1 phosphatase complex
GO:0098793 presynapse
GO:0098794 postsynapse
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:1it6, PDBe:1it6, PDBj:1it6
PDBsum1it6
PubMed12015153
UniProtP36873|PP1G_HUMAN Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (Gene Name=PPP1CC)

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