Structure of PDB 1cjw Chain A Binding Site BS01

Receptor Information
>1cjw 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 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 chain1cjw Chain A Residue 400 [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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PDB1cjw The structural basis of ordered substrate binding by serotonin N-acetyltransferase: enzyme complex at 1.8 A resolution with a bisubstrate analog.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F56 C63 P64 A123 L124 A125 V126 R131 Q132 G134 G136 S137 M159 A163 L164 F167 Y168 R170 L186 F188
Binding residue
(residue number reindexed from 1)		F27 C34 P35 A94 L95 A96 V97 R102 Q103 G105 G107 S108 M130 A134 L135 F138 Y139 R141 L157 F159
Annotation score3
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:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:1cjw, PDBe:1cjw, PDBj:1cjw
PDBsum1cjw
PubMed10319816
UniProtQ29495|SNAT_SHEEP Serotonin N-acetyltransferase (Gene Name=AANAT)

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