Structure of PDB 7szv Chain A Binding Site BS01

Receptor Information
>7szv Chain A (length=372) Species: 1781 (Mycobacterium marinum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLPKEYQDLRDTVADFARSVVAPVSAKHDEEHSFPYEVVAKMGEMGLFGL
PFPEEYGGMGGDYFALALALEELGKVDQSVAITLEAGVGLGAMPIYRFGN
EEQKSKWLPDLLAGRALAGFGLTEPGAGSDAGSTRTTARLDGGEWVVNGS
KQFITNSGTDITSLVTITAVTKEISTIIVPSGTPGFIVEPVYNKVGWNAS
DTHPLSFDDARVPEENLLGIRGKGYANFLSILDEGRIAIAALATGVAQGC
VDESVKYAKERQSFGQPIGSYQAISFKIARMEARAHVARTAYYEAAAKML
AGKPFKKEAAIAKMISSEAAMDNARDATQVHGGYGFMNEYPVARHYRDSK
ILEIGEGTTEVQLMLIARSLGL
Ligand information
Ligand IDFDA
InChIInChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyYPZRHBJKEMOYQH-UYBVJOGSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(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
CACTVS 3.341Cc1cc2NC3=C(NC(=O)NC3=O)N(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
ACDLabs 10.04O=C3C=2Nc1cc(c(cc1N(C=2NC(=O)N3)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)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
FormulaC27 H35 N9 O15 P2
NameDIHYDROFLAVINE-ADENINE DINUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000095099885
PDB chain7szv Chain A Residue 401 [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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PDB7szv Crystal Structure of Acyl-CoA dehydrogenase from Mycobacterium marinum in complex with FDA
Resolution2.4 Å
Binding residue
(original residue number in PDB)		L130 T131 F161 I162 T163 K208 T372 E374
Binding residue
(residue number reindexed from 1)		L122 T123 F153 I154 T155 K194 T358 E360
Annotation score4
Enzymatic activity
Enzyme Commision number 1.3.99.-
Gene Ontology
Molecular Function
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:7szv, PDBe:7szv, PDBj:7szv
PDBsum7szv
PubMed
UniProtA0A3E2MWC7

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