Structure of PDB 2uxw Chain A Binding Site BS01

Receptor Information
>2uxw Chain A (length=567) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QSMSFAVGMFKGQLTTDQVFPYPSVLNEEQTQFLKELVEPVSRFFEEVND
PAKNDALEMVEETTWQGLKELGAFGLQVPSELGGVGLCNTQYARLVEIVG
MHDLGVGITLGAHQSIGFKGILLFGTKAQKEKYLPKLASGETVAAFCLTE
PSSGSDAASIRTSAVPSPCGKYYTLNGSKLWISNGGLADIFTVFAKTPVT
DPATGAVKEKITAFVVERGFGGITHGPPEKKMGIKASNTAEVFFDGVRVP
SENVLGEVGSGFKVAMHILNNGRFGMAAALAGTMRGIIAKAVDHATNRTQ
FGEKIHNFGLIQEKLARMVMLQYVTESMAYMVSANMDQGATDFQIEAAIS
KIFGSEAAWKVTDECIQIMGGMGFMKEPGVERVLRDLRIFRIFEGTNDIL
RLFVALQGCMDKGKELSGLGSALKNPFGSGLSLSGLVHPELSRSGELAVR
ALEQFATVVEAKLIKHKKGIVNEQFLLQRLADGAIDLYAMVVVLSRASRS
LSEGHPTAQHEKMLCDTWCIEAAARIREGMAALQSDPWQQELYRNFKSIS
KALVERGGVVTSNPLGF
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain2uxw Chain A Residue 700 [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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PDB2uxw Crystal Structure of Human Very Long Chain Acyl- Coa Dehydrogenase (Acadvl)
Resolution1.45 Å
Binding residue
(original residue number in PDB)		F214 L216 T217 G222 S223 W249 I250 S251 F461 T464 D466 I467 Q562
Binding residue
(residue number reindexed from 1)		F146 L148 T149 G154 S155 W181 I182 S183 F393 T396 D398 I399 Q474
Annotation score3
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2uxw, PDBe:2uxw, PDBj:2uxw
PDBsum2uxw
PubMed
UniProtP49748|ACADV_HUMAN Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (Gene Name=ACADVL)

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