Structure of PDB 1ib1 Chain G Binding Site BS01

Receptor Information
>1ib1 Chain G (length=179) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNL
DEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGH
SAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPF
YQRFGFHPAGPCAIVVGSLTFTEMHCSLR
Ligand information
Ligand IDCOT
InChIInChI=1S/C33H48N9O17P3S/c1-33(2,28(46)31(47)37-10-8-23(43)36-11-12-63-15-24(44)35-9-7-19-13-38-21-6-4-3-5-20(19)21)16-56-62(53,54)59-61(51,52)55-14-22-27(58-60(48,49)50)26(45)32(57-22)42-18-41-25-29(34)39-17-40-30(25)42/h3-6,13,17-18,22,26-28,32,38,45-46H,7-12,14-16H2,1-2H3,(H,35,44)(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,34,39,40)(H2,48,49,50)/t22-,26-,27-,28+,32-/m1/s1
InChIKeyZRDQFWRSRPZOSQ-GMHMEAMDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5c4cccc5)O
CACTVS 3.341CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5ccccc45
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5ccccc45
OpenEye OEToolkits 1.5.0CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSCC(=O)NCCc4c[nH]c5c4cccc5)O
ACDLabs 10.04O=C(NCCc2c1ccccc1nc2)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC5OC(n4cnc3c(ncnc34)N)C(O)C5OP(=O)(O)O
FormulaC33 H48 N9 O17 P3 S
NameCOA-S-ACETYL TRYPTAMINE
ChEMBL
DrugBankDB02931
ZINCZINC000169320833
PDB chain1ib1 Chain G Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ib1 Crystal structure of the 14-3-3zeta:serotonin N-acetyltransferase complex. a role for scaffolding in enzyme regulation.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F56 N62 C63 P64 A123 L124 A125 V126 R131 Q132 G134 G136 S137 M159 E161 L164 F167 Y168 R170 F188
Binding residue
(residue number reindexed from 1)		F39 N45 C46 P47 A106 L107 A108 V109 R114 Q115 G117 G119 S120 M142 E144 L147 F150 Y151 R153 F171
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) S97 L111 H122 L124 Y168
Catalytic site (residue number reindexed from 1) S80 L94 H105 L107 Y151
Enzyme Commision number 2.3.1.87: aralkylamine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0004059 aralkylamine N-acetyltransferase activity
GO:0005515 protein binding
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
Biological Process
GO:0006474 N-terminal protein amino acid acetylation
GO:0007623 circadian rhythm
GO:0009416 response to light stimulus
GO:0030187 melatonin biosynthetic process
GO:0048511 rhythmic process
GO:0071320 cellular response to cAMP
Cellular Component
GO:0005737 cytoplasm
GO:0048471 perinuclear region of cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1ib1, PDBe:1ib1, PDBj:1ib1
PDBsum1ib1
PubMed11336675
UniProtQ29495|SNAT_SHEEP Serotonin N-acetyltransferase (Gene Name=AANAT)

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