Structure of PDB 1m75 Chain B Binding Site BS01

Receptor Information
>1m75 Chain B (length=291) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIIVKHVTVIGGGLMGAGIAQVAAATGHTVVLVDQTEDILAKSKKGIEES
LRKVAKKKFAENPKAGDEFVEKTLSTIATSTDAASVVHSTDLVVEAIVEN
LKVKNELFKRLDKFAAEHTIFASNTSSLQITSIANATTRQDRFAGLHFFN
PVPVMKLVEVIKTPMTSQKTFESLVDFSKALGKHPVSCKDTPGFIVSRLL
VPYLMEAIRLYERGDASKEDIDTAMKLGAGYPMGPFELLDYVGLDTTKFI
VDGWHEMDAENPLHQPSPSLNKLVAENKFGKKTGEGFYKYK
Ligand information
Ligand IDCAA
InChIInChI=1S/C25H40N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-12,14,18-20,24,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
InChIKeyOJFDKHTZOUZBOS-CITAKDKDSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)CC(=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
CACTVS 3.341CC(=O)CC(=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
OpenEye OEToolkits 1.5.0CC(=O)CC(=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
OpenEye OEToolkits 1.5.0CC(=O)CC(=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(C)CC(=O)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
FormulaC25 H40 N7 O18 P3 S
NameACETOACETYL-COENZYME A
ChEMBL
DrugBankDB03059
ZINCZINC000096014521
PDB chain1m75 Chain B Residue 751 [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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PDB1m75 Biochemical characterization and crystal structure determination of human heart short chain L-3-hydroxyacyl-COA dehydrogenase provide insights into catalytic mechanism
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S61 K68 S137 F160 N161 P162 V165 M166 S208 P243 M244 L249
Binding residue
(residue number reindexed from 1)		S50 K57 S126 F149 N150 P151 V154 M155 S197 P232 M233 L238
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S137 H158 E170 S208
Catalytic site (residue number reindexed from 1) S126 H147 E159 S197
Enzyme Commision number 1.1.1.35: 3-hydroxyacyl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0003857 3-hydroxyacyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0016740 transferase activity
GO:0042802 identical protein binding
GO:0070403 NAD+ binding
Biological Process
GO:0006631 fatty acid metabolic process
GO:0006635 fatty acid beta-oxidation
GO:0007283 spermatogenesis
GO:0009410 response to xenobiotic stimulus
GO:0009725 response to hormone
GO:0014823 response to activity
GO:0030154 cell differentiation
GO:0032868 response to insulin
GO:0046676 negative regulation of insulin secretion
GO:0050796 regulation of insulin secretion
GO:0120162 positive regulation of cold-induced thermogenesis
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1m75, PDBe:1m75, PDBj:1m75
PDBsum1m75
PubMed
UniProtQ16836|HCDH_HUMAN Hydroxyacyl-coenzyme A dehydrogenase, mitochondrial (Gene Name=HADH)

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