Structure of PDB 1kuv Chain A Binding Site BS01

Receptor Information
>1kuv Chain A (length=166) Species: 9940 (Ovis aries) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPE
LSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRS
FRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPC
AIVVGSLTFTEMHCSL
Ligand information
Ligand IDCA5
InChIInChI=1S/C33H47BrN9O17P3S/c1-33(2,28(47)31(48)38-8-6-23(44)37-9-10-64-14-24(45)36-7-5-18-12-39-21-4-3-19(34)11-20(18)21)15-57-63(54,55)60-62(52,53)56-13-22-27(59-61(49,50)51)26(46)32(58-22)43-17-42-25-29(35)40-16-41-30(25)43/h3-4,11-12,16-17,22,26-28,32,39,46-47H,5-10,13-15H2,1-2H3,(H,36,45)(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,35,40,41)(H2,49,50,51)/t22-,26-,27-,28+,32-/m1/s1
InChIKeyBBDVCGJBELWXIQ-GMHMEAMDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(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]c5ccc(Br)cc45
OpenEye OEToolkits 1.7.5CC(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]c5c4cc(cc5)Br)O
CACTVS 3.385CC(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]c5ccc(Br)cc45
ACDLabs 10.04Brc1ccc2c(c1)c(cn2)CCNC(=O)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
OpenEye OEToolkits 1.7.5CC(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]c5c4cc(cc5)Br)O
FormulaC33 H47 Br N9 O17 P3 S
NameCOA-S-ACETYL 5-BROMOTRYPTAMINE
ChEMBL
DrugBankDB03341
ZINC
PDB chain1kuv Chain A Residue 901 [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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PDB1kuv X-ray crystallographic studies of serotonin N-acetyltransferase catalysis and inhibition.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		A55 F56 S60 C63 P64 A123 L124 A125 V126 R131 Q132 G134 G136 S137 M159 E161 L164 F167 Y168 R170 L186 F188
Binding residue
(residue number reindexed from 1)		A26 F27 S31 C34 P35 A94 L95 A96 V97 R102 Q103 G105 G107 S108 M130 E132 L135 F138 Y139 R141 L157 F159
Annotation score3
Binding affinityMOAD: Ki=22nM
Enzymatic activity
Catalytic site (original residue number in PDB) S97 L111 H122 L124 Y168
Catalytic site (residue number reindexed from 1) S68 L82 H93 L95 Y139
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:1kuv, PDBe:1kuv, PDBj:1kuv
PDBsum1kuv
PubMed11902838
UniProtQ29495|SNAT_SHEEP Serotonin N-acetyltransferase (Gene Name=AANAT)

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