Structure of PDB 1tll Chain B Binding Site BS02

Receptor Information
>1tll Chain B (length=616) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RVKATILYATETGKSQAYAKTLCEIFKHAFDAKAMSMEEYDIVHLEHEAL
VLVVTSTFGNGDPPENGEKFGCALMEMRSYKVRFNVRFSVFGLGSRAYPH
FCAFGHAVDTLLEELGGERILKMREGDELCGQEEAFRTWAKKVFKAACDV
FCVGDDVNIEKSNDRSWKRNKFRLTYVAEAPDLTQGLSNVHKKRVSAARL
LSRQNLQSPKSSRSTIFVRLHTNGNQELQYQPGDHLGVFPGNHEDLVNAL
IERLEDAPPANHVVKVEMLEERNTALGVISNWKDESRLPPCTIFQAFKYY
LDITTPPTPLQLQQFASLATNEKEKQRLLVLSKGLQEYEEWKWGKNPTMV
EVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIVSY
HTRDGEGPVHHGVCSSWLNRIQADDVVPCFVRGAPSFHLPRNPQVPCILV
GPGTGIAPFRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETL
QAKNKGVFRELYTAYSREPDRPKKYVQDVLQEQLAESVYRALKEQGGHIY
VCGDVTMAADVLKAIQRIMTQQGKLSEEDAGVFISRLRDDNRYHEDIFGV
TLRTYEVTNRLRSESI
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 chain1tll Chain B Residue 2451 [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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PDB1tll Structural basis for isozyme-specific regulation of electron transfer in nitric-oxide synthase
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T2761 E2762 T2763 K2765 S2766 S2807 T2808 F2809 G2810 G2812 G2885 S2886 Y2889 F2892 C2893
Binding residue
(residue number reindexed from 1)		T10 E11 T12 K14 S15 S56 T57 F58 G59 G61 G94 S95 Y98 F101 C102
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y3175 S3176 C3349 D3393 F3395
Catalytic site (residue number reindexed from 1) Y378 S379 C552 D596 F598
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:1tll, PDBe:1tll, PDBj:1tll
PDBsum1tll
PubMed15208315
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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