Structure of PDB 3bw4 Chain A Binding Site BS01

Receptor Information
>3bw4 Chain A (length=347) Species: 115647 (Streptomyces ansochromogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SALTDLFPLPIVQAPMAGGVSVPQLAAAVCEAGGLGFLAAGYKTADGMYQ
EIKRLRGLTGRPFGVNVFMPQPELGAVEVYAHQLAGEAAWYETELGDPDG
GRDDGYDAKLAVLLDDPVPVVSFHFGVPDREVIARLRRAGTLTLVTATTP
EEARAVEAAGADAVIAQGVEAGGHQGTHRDSSEDDGAGIGLLSLLAQVRE
AVDIPVVAAGGIMRGGQIAAVLAAGADAAQLGTAFLATDESGAPGPHKRA
LTDPLFARTRLTRAFTGRPARSLVNRFLREHGPYAPAAYPDVHHLTSPLR
KAAAKAGDAQGMALYAGQGHRMARELPAGRLVEVLAAELAEARTALS
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain3bw4 Chain A Residue 370 [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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PDB3bw4 Crystal structures and site-directed mutagenesis study of nitroalkane oxidase from Streptomyces ansochromogenes
Resolution2.2 Å
Binding residue
(original residue number in PDB)		A16 P17 M18 A19 N68 F70 H129 Q172 A176 G177 G178 G215 G216 G237 T238 Y320
Binding residue
(residue number reindexed from 1)		A14 P15 M16 A17 N66 F68 H124 Q167 A171 G172 G173 G210 G211 G232 T233 Y315
Annotation score1
Enzymatic activity
Enzyme Commision number 1.7.3.1: nitroalkane oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004497 monooxygenase activity
GO:0018580 nitronate monooxygenase activity
GO:0051213 dioxygenase activity
Biological Process
GO:0009636 response to toxic substance

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3bw4, PDBe:3bw4, PDBj:3bw4
PDBsum3bw4
PubMed
UniProtQ9FDD4

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