Structure of PDB 1sg4 Chain B Binding Site BS01

Receptor Information
>1sg4 Chain B (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QRVLVEPDAGAGVAVMKFKNPPVNSLSLEFLTELVISLEKLENDKSFRGV
ILTSDRPGVFSAGLDLTEMCGRSPAHYAGYWKAVQELWLRLYQSNLVLVS
AINGACPAGGCLVALTCDYRILADNPRYCIGLNETQLGIIAPFWLKDTLE
NTIGHRAAERALQLGLLFPPAEALQVGIVDQVVPEEQVQSTALSAIAQWM
AIPDHARQLTKAMMRKATASRLVTQRDADVQNFVSFISKDSIQKSLQMYL
ERLKEEKG
Ligand information
Ligand IDCO8
InChIInChI=1S/C29H50N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h16-18,22-24,28,39-40H,4-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t18-,22-,23-,24+,28-/m1/s1
InChIKeyKQMZYOXOBSXMII-CECATXLMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCC(=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)CCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCC(=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 3.341CCCCCCCC(=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 3.341CCCCCCCC(=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
FormulaC29 H50 N7 O17 P3 S
NameOCTANOYL-COENZYME A
ChEMBL
DrugBankDB02910
ZINCZINC000096014975
PDB chain1sg4 Chain B Residue 701 [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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PDB1sg4 The 1.3 A crystal structure of human mitochondrial Delta3-Delta2-enoyl-CoA isomerase shows a novel mode of binding for the fatty acyl group.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		P24 V25 V61 A64 L66 D67 L68 P109 A110 G111 L139 I142 L255 K256 K259
Binding residue
(residue number reindexed from 1)		P22 V23 V59 A62 L64 D65 L66 P107 A108 G109 L137 I140 L253 K254 K257
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L66 M71 W83 Q87 G111 L114 N135 E136 P144 D229
Catalytic site (residue number reindexed from 1) L64 M69 W81 Q85 G109 L112 N133 E134 P142 D227
Enzyme Commision number 5.3.3.8: Delta(3)-Delta(2)-enoyl-CoA isomerase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity

View graph for
Molecular Function
External links
PDB RCSB:1sg4, PDBe:1sg4, PDBj:1sg4
PDBsum1sg4
PubMed15351645
UniProtP42126|ECI1_HUMAN Enoyl-CoA delta isomerase 1, mitochondrial (Gene Name=ECI1)

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