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Structure of PDB 2cb8 Chain B Binding Site BS01

Receptor Information >2cb8 Chain B (length=85) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] QAEFEKAAEEVRHLKTKPSDEEMLFIYGHYKQATVGDINTERPGMLDFTG KAKWDAWNELKGTSKEDAMKAYINKVEELKKKYGI

Ligand information Ligand ID MYA InChI InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(44)63-19-18-37-25(43)16-17-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-20-24-29(58-60(48,49)50)28(45)34(57-24)42-23-41-27-31(36)39-22-40-32(27)42/h22-24,28-30,34,45-46H,4-21H2,1-3H3,(H,37,43)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t24-,28-,29-,30+,34-/m1/s1 InChIKey DUAFKXOFBZQTQE-QSGBVPJFSA-N SMILES Software SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O ACDLabs 12.01 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)CCCCCCCCCCCCC CACTVS 3.385 CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23 OpenEye OEToolkits 2.0.7 CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O CACTVS 3.385 CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 Formula C35 H62 N7 O17 P3 S Name TETRADECANOYL-COA; MYRISTOYL-COA ChEMBL DrugBank DB02180 ZINC ZINC000195445287 PDB chain 2cb8 Chain B Residue 1088 [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 2cb8 High Resolution Crystal Structures of Unliganded and Liganded Human Liver Acbp Reveal a New Mode of Binding for the Acyl-Coa Ligand. Resolution 1.4 Å Binding residue (original residue number in PDB) A10 I28 Y29 Y32 K33 K55 Y74 Binding residue (residue number reindexed from 1) A8 I26 Y27 Y30 K31 K53 Y72 Annotation score 4 Binding affinity MOAD: Kd=2.5nM

Enzymatic activity Enzyme Commision number ?

Gene Ontology Molecular Function GO:0000062 fatty-acyl-CoA binding GO:0008289 lipid binding GO:0030156 benzodiazepine receptor binding GO:0036042 long-chain fatty acyl-CoA binding GO:0042802 identical protein binding

	Biological Process
GO:0006631	fatty acid metabolic process
GO:0036151	phosphatidylcholine acyl-chain remodeling
GO:1903060	negative regulation of protein lipidation
GO:1905920	positive regulation of CoA-transferase activity
GO:2001140	positive regulation of phospholipid transport

	Cellular Component
GO:0005783	endoplasmic reticulum
GO:0005788	endoplasmic reticulum lumen
GO:0005794	Golgi apparatus
GO:0032994	protein-lipid complex
GO:0070062	extracellular exosome

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