Structure of PDB 2jif Chain B Binding Site BS01

Receptor Information
>2jif Chain B (length=377) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TFTDEEMMIKSSVKKFAQEQIAPLVSTMDENSKMEKSVIQGLFQQGLMGI
EVDPEYGGTGASFLSTVLVIEELAKVDASVAVFCEIQNTLINTLIRKHGT
EEQKATYLPQLTTEKVGSFCLSEAGAGSDSFALKTRADKEGDYYVLNGSK
MWISSAEHAGLFLVMANVDPTIGYKGITSFLVDRDTPGLHIGKPENKLGL
RASSTCPLTFENVKVPEANILGQIGHGYKYAIGSLNEGRIGIAAQMLGLA
QGCFDYTIPYIKERIQFGKRLFDFQGLQHQVAHVATQLEAARLLTYNAAR
LLEAGKPFIKEASMAKYYASEIAGQTTSKCIEWMGGVGYTKDYPVEKYFR
DAKIGTIYEGASNIQLNTIAKHIDAEY
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 chain2jif Chain B Residue 1433 [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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PDB2jif Crystal Structure of Human Short-Branched Chain Acyl-Coa Dehydrogenase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L176 S177 G182 S183 W207 I208 S209 K252 T260 N418 I419
Binding residue
(residue number reindexed from 1)		L121 S122 G127 S128 W152 I153 S154 K197 T205 N363 I364
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L176 S177 G293 E414 K426
Catalytic site (residue number reindexed from 1) L121 S122 G238 E359 K371
Enzyme Commision number 1.3.8.5: short-chain 2-methylacyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0003995 acyl-CoA dehydrogenase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0050660 flavin adenine dinucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:2jif, PDBe:2jif, PDBj:2jif
PDBsum2jif
PubMed
UniProtP45954|ACDSB_HUMAN Short/branched chain specific acyl-CoA dehydrogenase, mitochondrial (Gene Name=ACADSB)

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