Structure of PDB 1rx0 Chain D Binding Site BS03

Receptor Information
>1rx0 Chain D (length=384) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSCIDPSMGLNEEQKEFQKVAFDFAAREMAPNMAEWDQKELFPVDVMRKA
AQLGFGGVYIQTDVGGSGLSRLDTSVIFEALATGCTSTTAYISIHNMCAW
MIDSFGNEEQRHKFCPPLCTMEKFASYCLTEPGSGSDAASLLTSAKKQGD
HYILNGSKAFISGAGESDIYVVMCRTGGPGPKGISCIVVEKGTPGLSFGK
KEKKVGWNSQPTRAVIFEDCAVPVANRIGSEGQGFLIAVRGLNGGRINIA
SCSLGAAHASVILTRDHLNVRKQFGEPLASNQYLQFTLADMATRLVAARL
MVRNAAVALQEERKDAVALCSMAKLFATDECFAICNQALQMHGGYGYLKD
YAVQQYVRDSRVHQILEGSNEVMRILISRSLLQE
Ligand information
Ligand ID2MC
InChIInChI=1S/C25H40N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-12,14,17-19,23,34-35H,1,5-10H2,2-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
InChIKeyNPALUEYCDZWBOV-NDZSKPAWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=C)C(=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
OpenEye OEToolkits 1.7.5CC(=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
ACDLabs 10.04O=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)C
OpenEye OEToolkits 1.7.5CC(=C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.385CC(=C)C(=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
FormulaC25 H40 N7 O17 P3 S
NameMETHACRYLYL-COENZYME A
ChEMBL
DrugBankDB01675
ZINCZINC000008551568
PDB chain1rx0 Chain D Residue 400 [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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PDB1rx0 Structures of Isobutyryl-CoA Dehydrogenase and Enzyme-Product Complex: COMPARISON WITH ISOVALERYL- AND SHORT-CHAIN ACYL-COA DEHYDROGENASES.
Resolution1.77 Å
Binding residue
(original residue number in PDB)		I103 Y136 S145 P190 F244 V248 L251 N252 R255 V326 L375 E376 G377 L385 R388
Binding residue
(residue number reindexed from 1)		I94 Y127 S136 P181 F235 V239 L242 N243 R246 V317 L366 E367 G368 L376 R379
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L138 T139 G254 E376 R388
Catalytic site (residue number reindexed from 1) L129 T130 G245 E367 R379
Enzyme Commision number 1.3.8.5: short-chain 2-methylacyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0003995 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:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006574 valine catabolic process
GO:0006629 lipid metabolic process
GO:0009083 branched-chain amino acid catabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1rx0, PDBe:1rx0, PDBj:1rx0
PDBsum1rx0
PubMed14752098
UniProtQ9UKU7|ACAD8_HUMAN Isobutyryl-CoA dehydrogenase, mitochondrial (Gene Name=ACAD8)

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