Structure of PDB 4i58 Chain D Binding Site BS01

Receptor Information
>4i58 Chain D (length=451) Species: 82380 (Microbacterium oxydans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDVDVIIIGAGISGSAAAKALHDQGASVLVVEANDRIGGRTWTEQEGAPG
GPIDYGGMFIGETHTHLIELGTSLGLEMTPSGKPGDDTYIVAGNVLRAPD
DQLDPNLPFVPEFLSSLKALDELADSVGWDQPWASPNAAALDSKTVATWL
AETIESEEVRRLHTVIVNTLLGADPYEVSLLYWAYYVSECEGIQSLMGTR
DGAQWAWWFGGAAQVSWRIADAIGRDKFLLEWPVDRIEHDESGVTLFSGQ
RSLRARHIVIAMSPLAANQIRFEPALPTSRAQLQARAPMGRYYKVQARYP
SSFWVEQGYSGALLDTEDVGVFLLDGTKPTDTLATLIGFIGGSNYDRWAA
HTPQERERAFLDLLVKAFGPQAADPSYFHETDWTQQEWAKGGPVTYMPPG
VLANFGAALRDPVGKVHFAGTEASFQWSGYMEGGVRAGQKAAAAIAEELE
R
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 chain4i58 Chain D Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4i58 Structural Analysis of a Novel Cyclohexylamine Oxidase from Brevibacterium oxydans IH-35A.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		G38 G40 I41 S42 E61 A62 G68 R69 G86 M87 F88 V263 M291 Y321 W412 P422 G449 T450 G458 Y459 M460
Binding residue
(residue number reindexed from 1)		G9 G11 I12 S13 E32 A33 G39 R40 G57 M58 F59 V234 M262 Y292 W383 P393 G420 T421 G429 Y430 M431
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) G90 S224 K323
Catalytic site (residue number reindexed from 1) G61 S195 K294
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:4i58, PDBe:4i58, PDBj:4i58
PDBsum4i58
PubMed23555888
UniProtR4GRV2

[Back to BioLiP]