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Structure of PDB 1aca Chain A Binding Site BS01

Receptor Information >1aca Chain A (length=86) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] SQAEFDKAAEEVKHLKTKPADEEMLFIYSHYKQATVGDINTERPGMLDFK GKAKWDAWNELKGTSKEDAMKAYIDKVEELKKKYGI

Ligand information Ligand ID COA InChI InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1 InChIKey RGJOEKWQDUBAIZ-IBOSZNHHSA-N SMILES Software SMILES OpenEye OEToolkits 1.5.0 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O CACTVS 3.341 CC(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)NCCS OpenEye OEToolkits 1.5.0 CC(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)NCCS)O CACTVS 3.341 CC(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)NCCS ACDLabs 10.04 O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O Formula C21 H36 N7 O16 P3 S Name COENZYME A ChEMBL CHEMBL1213327 DrugBank DB01992 ZINC ZINC000008551087 PDB chain 1aca Chain A Residue 87 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1aca Three-dimensional structure of the complex between acyl-coenzyme A binding protein and palmitoyl-coenzyme A. Resolution N/A Binding residue (original residue number in PDB) A9 K13 K18 Y28 Y31 K32 K50 K54 Binding residue (residue number reindexed from 1) A9 K13 K18 Y28 Y31 K32 K50 K54 Annotation score 4

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0000062 fatty-acyl-CoA binding GO:0008289 lipid binding

	Biological Process
GO:0006631	fatty acid metabolic process

	Cellular Component
GO:0005783	endoplasmic reticulum
GO:0005794	Golgi apparatus

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