Structure of PDB 2uxw Chain A Binding Site BS02

Receptor Information

>2uxw Chain A (length=567) Species: 9606 (Homo sapiens)

QSMSFAVGMFKGQLTTDQVFPYPSVLNEEQTQFLKELVEPVSRFFEEVND
PAKNDALEMVEETTWQGLKELGAFGLQVPSELGGVGLCNTQYARLVEIVG
MHDLGVGITLGAHQSIGFKGILLFGTKAQKEKYLPKLASGETVAAFCLTE
PSSGSDAASIRTSAVPSPCGKYYTLNGSKLWISNGGLADIFTVFAKTPVT
DPATGAVKEKITAFVVERGFGGITHGPPEKKMGIKASNTAEVFFDGVRVP
SENVLGEVGSGFKVAMHILNNGRFGMAAALAGTMRGIIAKAVDHATNRTQ
FGEKIHNFGLIQEKLARMVMLQYVTESMAYMVSANMDQGATDFQIEAAIS
KIFGSEAAWKVTDECIQIMGGMGFMKEPGVERVLRDLRIFRIFEGTNDIL
RLFVALQGCMDKGKELSGLGSALKNPFGSGLSLSGLVHPELSRSGELAVR
ALEQFATVVEAKLIKHKKGIVNEQFLLQRLADGAIDLYAMVVVLSRASRS
LSEGHPTAQHEKMLCDTWCIEAAARIREGMAALQSDPWQQELYRNFKSIS
KALVERGGVVTSNPLGF

Ligand information

• Ligand ID: TH3
• InChI: InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/b17-16+
• InChIKey: JUPAQFRKPHPXLD-WUKNDPDISA-N
• SMILES:
  ACDLabs 10.04: 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)/C=C/CCCCCCCCCCCCC
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCC/C=C/C(=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
  CACTVS 3.385: CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.7.6: CCCCCCCCCCCCCC=CC(=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
  CACTVS 3.385: CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OCC1OC(C(O)C1O[P](O)(O)=O)n2cnc3c(N)ncnc23
• Formula: C37 H64 N7 O17 P3 S
• Name: TRANS DELTA2 PALMITENOYL-COENZYMEA
• PDB chain: 2uxw Chain A Residue 750

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2uxw Crystal Structure of Human Very Long Chain Acyl- Coa Dehydrogenase (Acadvl)
• Resolution: 1.45 Å
• Binding residue (original residue number in PDB): V164 G175 L178 F214 L337 F461 E462 G463
• Binding residue (residue number reindexed from 1): V96 G107 L110 F146 L269 F393 E394 G395
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): P89 L216 T217 G340 E462 L474
• Catalytic site (residue number reindexed from 1): P21 L148 T149 G272 E394 L406
• Enzyme Commision number: 1.3.8.9: very-long-chain acyl-CoA dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000062 fatty-acyl-CoA binding
• GO:0003995 acyl-CoA dehydrogenase activity
• GO:0004466 long-chain fatty acyl-CoA dehydrogenase activity
• GO:0005515 protein binding
• GO:0016491 oxidoreductase activity
• GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
• GO:0017099 very-long-chain fatty acyl-CoA dehydrogenase activity
• GO:0042802 identical protein binding
• GO:0050660 flavin adenine dinucleotide binding

Biological Process

• GO:0001659 temperature homeostasis
• GO:0006631 fatty acid metabolic process
• GO:0009062 fatty acid catabolic process
• GO:0009409 response to cold
• GO:0015980 energy derivation by oxidation of organic compounds
• GO:0030855 epithelial cell differentiation
• GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
• GO:0045717 negative regulation of fatty acid biosynthetic process
• GO:0046322 negative regulation of fatty acid oxidation
• GO:0090181 regulation of cholesterol metabolic process

Cellular Component

• GO:0005654 nucleoplasm
• GO:0005730 nucleolus
• GO:0005739 mitochondrion
• GO:0005743 mitochondrial inner membrane
• GO:0005759 mitochondrial matrix
• GO:0031966 mitochondrial membrane
• GO:0042645 mitochondrial nucleoid

External links

• PDB: RCSB:2uxw, PDBe:2uxw, PDBj:2uxw
• PDBsum: 2uxw
• UniProt: P49748|ACADV_HUMAN Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (Gene Name=ACADVL)