Structure of PDB 1ivh Chain C Binding Site BS02

Receptor Information
>1ivh Chain C (length=387) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQL
GNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCI
NQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKG
NHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGF
STSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLER
LVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLM
ACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGY
INDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNAD
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 chain1ivh Chain C 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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PDB1ivh Structure of human isovaleryl-CoA dehydrogenase at 2.6 A resolution: structural basis for substrate specificity,.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		M135 S142 V145 S190 R191 V244 Y245 M248 E254 G374 A375 G376
Binding residue
(residue number reindexed from 1)		M130 S137 V140 S185 R186 V239 Y240 M243 E249 G369 A370 G371
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) M135 S136 E254 A375 R387
Catalytic site (residue number reindexed from 1) M130 S131 E249 A370 R382
Enzyme Commision number 1.3.8.1: short-chain acyl-CoA dehydrogenase.
1.3.8.4: isovaleryl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0003995 acyl-CoA dehydrogenase activity
GO:0005515 protein binding
GO:0008470 3-methylbutanoyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0016937 short-chain fatty acyl-CoA dehydrogenase activity
GO:0042802 identical protein binding
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006552 L-leucine catabolic process
GO:0006631 fatty acid metabolic process
GO:0009083 branched-chain amino acid catabolic process
GO:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
Cellular Component
GO:0005654 nucleoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1ivh, PDBe:1ivh, PDBj:1ivh
PDBsum1ivh
PubMed9214289
UniProtP26440|IVD_HUMAN Isovaleryl-CoA dehydrogenase, mitochondrial (Gene Name=IVD)

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