Structure of PDB 4kto Chain A Binding Site BS02

Receptor Information
>4kto Chain A (length=377) Species: 266834 (Sinorhizobium meliloti 1021) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFEAGLNFALGEEIDALRASVRRFASERIAPLADDADRSNAFPMSLWREM
GELGLLGITADEAHGGAGLGYLAHCVAMEEISRASASVGLSYGAHSNLCV
NQINRNGKPAQKSRYLPKLISGEHVGALAMSEPGVSMKLKADKRGDRYVL
NGSKMWITNGPDADVLVVYAKTDPPRGITAFLVEKAFPGFSAGQKLDKLG
MRGSNTSELIFTDCEVPEENVLGGVGEGVKVLMSGLDYERVVLSAGPLGI
MAACLDVVVPYLHERKQFGQPIGEFQLMQGKLADMYVTMNAARAYVYAVA
AACDRGETARKDAAGCILYAAEKATAMALEAIQALGGNGYTNDYPAGRLL
RDAKLYEIGAGTSEIRRMLIGRELFAE
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 chain4kto Chain C 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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PDB4kto Crystal structure of a Putative Isovaleryl-CoA dehydrogenase from Sinorhizobium meliloti 1021
Resolution2.137 Å
Binding residue
(original residue number in PDB)		R273 F276 I280 F283 M286 Q341 A342 G345
Binding residue
(residue number reindexed from 1)		R265 F268 I272 F275 M278 Q333 A334 G337
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) M130 S131 E247 A368 R380
Catalytic site (residue number reindexed from 1) M130 S131 E239 A360 R372
Enzyme Commision number 1.3.8.4: isovaleryl-CoA dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003995 acyl-CoA dehydrogenase activity
GO:0008470 3-methylbutanoyl-CoA dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
GO:0016937 short-chain fatty acyl-CoA dehydrogenase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0006552 L-leucine catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4kto, PDBe:4kto, PDBj:4kto
PDBsum4kto
PubMed
UniProtQ92VK1

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