Structure of PDB 2jif Chain B Binding Site BS02

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 IDCOS
InChIInChI=1S/C21H36N7O16P3S2/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-48)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
InChIKeyREVPHPVBPSIEKM-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSS)O
ACDLabs 10.04O=C(NCCSS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(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)NCCSS)O
CACTVS 3.341CC(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)NCCSS
CACTVS 3.341CC(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)NCCSS
FormulaC21 H36 N7 O16 P3 S2
NameCOENZYME A PERSULFIDE
ChEMBL
DrugBankDB04036
ZINCZINC000085432299
PDB chain2jif Chain B Residue 1434 [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)		S183 S185 F186 Y229 Y283 I287 L290 N291 R294 Y413 E414 G415 I419
Binding residue
(residue number reindexed from 1)		S128 S130 F131 Y174 Y228 I232 L235 N236 R239 Y358 E359 G360 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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