Structure of PDB 2z1q Chain A Binding Site BS01

Receptor Information
>2z1q Chain A (length=546) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKLWQKGGGWLLEVPERVYTPEDFDESVKEIARTTRTFVEREVLPLLERM
EHGELELNVPLMRKAGELGLLAIDVPEEYGGLDLPKVISTVVAEELSGSG
GFSVTYGAHTSIGTLPLVYFGTEEQKRKYLPKLASGEWIAAYCLTEPGSG
SDALAAKTRATLSEDGKHYILNGVKQWISNAGFAHLFTVFAKVDGEHFTA
FLVERDTPGLSFGPEEKKMGIKASSTRQVILEDVKVPVENVLGEIGKGHK
IAFNVLNVGRYKLGAGAVGGAKRALELSAQYATQRVQFGRPIGRFGLIQQ
KLGEMASRIYAAESAVYRTVGLIDEALLGKKGPEAVMAGIEEYAVEASII
KVLGSEVLDYVVDEGVQIHGGYGYSQEYPIERAYRDARINRIFEGTNEIN
RLLIPGMLLRREDLELHQVQNLKKLALMVAGLAVQKYGQGVEEEQEVLGA
VADILIDAYAAESALLRARRLGGLAPVLARIYLAQALDRAQAGALSVLPR
LVEGDEARVVYSAARRLTKREPGDLVALRRQAAEAVLEAGGYPIPR
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 chain2z1q Chain A Residue 700 [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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PDB2z1q Crystal structure of acyl CoA dehydrogenase from Thermus thermophilus HB8
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y146 L148 T149 G154 S155 W181 S183 I393 F397 I403 L406 Q476
Binding residue
(residue number reindexed from 1)		Y142 L144 T145 G150 S151 W177 S179 I389 F393 I399 L402 Q445
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) L148 T149 G263 E398 G410
Catalytic site (residue number reindexed from 1) L144 T145 G259 E394 G406
Enzyme Commision number 1.3.99.3: Transferred entry: 1.3.8.7, 1.3.8.8 and 1.3.8.9.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003995 acyl-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

View graph for
Molecular Function
External links
PDB RCSB:2z1q, PDBe:2z1q, PDBj:2z1q
PDBsum2z1q
PubMed
UniProtQ5SJW0

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