Structure of PDB 1o95 Chain B Binding Site BS01

Receptor Information

>1o95 Chain B (length=729) Species: 17 (Methylophilus methylotrophus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ARDPKHDILFEPIQIGPKTLRNRFYQVPHCIGAGSDKPGFQSAHRSVKAE
GGWAALNTEYCSINPESDDTHRLSARIWDEGDVRNLKAMTDEVHKYGALA
GVELWYGGAHAPNMESRATPRGPSQYASEFETLSYCKEMDLSDIAQVQQF
YVDAAKRSRDAGFDIVYVYGAHSYLPLQFLNPYYNKRTDKYGGSLENRAR
FWLETLEKVKHAVGSDCAIATRFGVDTVYGPGQIEAEVDGQKFVEMADSL
VDMWDITIGDIAEWGEDAGPSRFYQQGHTIPWVKLVKQVSKKPVLGVGRY
TDPEKMIEIVTKGYADIIGCARPSIADPFLPQKVEQGRYDDIRVCIGCNV
CISRWEIGGPPMICTQNATAGEEYRRGWHPEKFRQTKNKDSVLIVGAGPS
GSEAARVLMESGYTVHLTDTAEKIGGHLNQVAALPGLGEWSYHRDYRETQ
ITKLLKKNKESQLALGQKPMTADDVLQYGADKVIIATGARWNTDGTNCLT
HDPIPGADASLPDQLTPEQVMDGKKKIGKRVVILNADTYFMAPSLAEKLA
TAGHEVTIVSGVHLANYMHFTLEYPNMMRRLHELHVEELGDHFCSRIEPG
RMEIYNIWGDGSKRTYRGPGVSPRDANTSHRWIEFDSLVLVTGRHSECTL
WNELKARESEWAENDIKGIYLIGDAEAPRLIADATFTGHRVAREIEEANP
QIAIPYKRETIAWGTPHMPGGNFKIEYKV

Ligand information

Ligand ID

FMN

InChI

InChI=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

InChIKey

FVTCRASFADXXNN-SCRDCRAPSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01	N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385	Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C

Formula

C17 H21 N4 O9 P

Name

FLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE

PDB chain

1o95 Chain B Residue 1730 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1o95 Extensive Conformational Sampling in a Ternary Electron Transfer Complex.
Resolution	3.7 Å
Binding residue (original residue number in PDB)	P28 H29 C30 E59 Y60 E103 Y169 H172 R222 W264 D267 V297 R299 A321 R322 P323 I352
Binding residue (residue number reindexed from 1)	P28 H29 C30 E59 Y60 E103 Y169 H172 R222 W264 D267 V297 R299 A321 R322 P323 I352
Annotation score	2

Enzymatic activity

Catalytic site (original residue number in PDB)	C30 Y169 H172 Y174 R222 Y229 D267 V350
Catalytic site (residue number reindexed from 1)	C30 Y169 H172 Y174 R222 Y229 D267 V350
Enzyme Commision number	1.5.8.2: trimethylamine dehydrogenase.

Gene Ontology

	Molecular Function
GO:0010181	FMN binding
GO:0016491	oxidoreductase activity
GO:0046872	metal ion binding
GO:0050470	trimethylamine dehydrogenase activity
GO:0051539	4 iron, 4 sulfur cluster binding

	Biological Process
GO:0009056	catabolic process

View graph for
Molecular Function

View graph for
Biological Process

External links

PDB	RCSB:1o95, PDBe:1o95, PDBj:1o95
PDBsum	1o95
PubMed	12567183
UniProt	P16099\|DHTM_METME Trimethylamine dehydrogenase (Gene Name=tmd)

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