Structure of PDB 2eba Chain H Binding Site BS01

Receptor Information
>2eba Chain H (length=380) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MLDFYALEDLLTPEEKEVQKAARRFLEKEALPHIRDWWEEGVFPTHLIPR
FAELGFLGPTLPPEYGGAGVSSAAYGLICYELERVDSGLRSFVSVQSSLV
MYPIYAYGSEEQKREFLPKLARGEMVGCFGLTEPDGGSDPYGNMKTRARR
DTWVLNGTKMWITNGNLAHLAVIWAKDEVLGFLVPTDTPGFQAREVKRKM
SLRASVTSELVLEEVRVPESLRLPKALGLKAPLSCLTQARFGIAWGAMGA
LEAVYEEAVAFAKSRSTFGEPLAKKQLVQAKLAEMLAWHTEGLLLAWRLA
RLKDEGKLTPAQVSLAKRQNVWKALQAARMARDILGGSGITLEYHAIRHM
LNLETVYTYEGTHDVHTLVLGREITGLNAF
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain2eba Chain H Residue 7001 [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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PDB2eba Crystal structure of the putative glutaryl-CoA dehydrogenase from thermus thermophilus
Resolution2.21 Å
Binding residue
(original residue number in PDB)		L131 T132 G136 G137 S138 W163 T165 T360 T363 Y364 T367
Binding residue
(residue number reindexed from 1)		L131 T132 G136 G137 S138 W161 T163 T355 T358 Y359 T362
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L131 T132 A244 E365 R377
Catalytic site (residue number reindexed from 1) L131 T132 A239 E360 R372
Enzyme Commision number 1.3.8.6: glutaryl-CoA dehydrogenase (ETF).
Gene Ontology
Molecular Function
GO:0000062 fatty-acyl-CoA binding
GO:0000166 nucleotide binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0004361 glutaryl-CoA dehydrogenase activity
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:0033539 fatty acid beta-oxidation using acyl-CoA dehydrogenase
GO:0046949 fatty-acyl-CoA biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2eba, PDBe:2eba, PDBj:2eba
PDBsum2eba
PubMed
UniProtQ5SK63

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