Structure of PDB 2xvh Chain C Binding Site BS02
Receptor Information
>2xvh Chain C (length=446) Species:
230105
(Methylophaga aminisulfidivorans) [
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ATRIAILGAGPSGMAQLRAFQSAQEKGAEIPELVCFEKQADWGGQWNYTW
RTGLDENGEPVHSSMYRYLWSNGPKECLEFADYTFDEHFGKPIASYPPRE
VLWDYIKGRVEKAGVRKYIRFNTAVRHVEFNEDSQTFTVTVQDHTTDTIY
SEEFDYVVCCTGHFSTPYVPEFEGFEKFGGRILHAHDFRDALEFKDKTVL
LVGSSYSAEDIGSQCYKYGAKKLISCYRTAPMGYKWPENWDERPNLVRVD
TENAYFADGSSEKVDAIILCTGYIHHFPFLNDDLRLVTNNRLWPLNLYKG
VVWEDNPKFFYIGMQDQWYSFNMFDAQAWYARDVIMGRLPLPSKEEMKAD
SMAWREKELTLVTAEEMYTYQGDYIQNLIDMTDYPSFDIPATNKTFLEWK
HHKKENIMTFRDHSYRSLMTGTMAPKHHTPWIDALDDSLEAYLSDK
Ligand information
Ligand ID
NAP
InChI
InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
XJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341
NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N
Formula
C21 H28 N7 O17 P3
Name
NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBL
CHEMBL295069
DrugBank
DB03461
ZINC
PDB chain
2xvh Chain C Residue 1450 [
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Receptor-Ligand Complex Structure
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PDB
2xvh
Structural and Functional Analysis of Bacterial Flavin-Containing Monooxygenase Reveals its Ping-Pong-Type Reaction Mechanism.
Resolution
2.54 Å
Binding residue
(original residue number in PDB)
W71 N73 S205 S206 Y207 S208 D211 R229 T230 N246 C271 T272 G273
Binding residue
(residue number reindexed from 1)
W70 N72 S204 S205 Y206 S207 D210 R228 T229 N245 C270 T271 G272
Annotation score
4
Enzymatic activity
Enzyme Commision number
1.14.13.148
: trimethylamine monooxygenase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0004497
monooxygenase activity
GO:0004499
N,N-dimethylaniline monooxygenase activity
GO:0042802
identical protein binding
GO:0050660
flavin adenine dinucleotide binding
GO:0050661
NADP binding
View graph for
Molecular Function
External links
PDB
RCSB:2xvh
,
PDBe:2xvh
,
PDBj:2xvh
PDBsum
2xvh
PubMed
21527346
UniProt
Q83XK4
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