Structure of PDB 1tll Chain A Binding Site BS01

Receptor Information
>1tll Chain A (length=630) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKRVKATILYATETGKSQAYAKTLCEIFKHAFDAKAMSMEEYDIVHLEHE
ALVLVVTSTFGNGDPPENGEKFGCALMEMRHEERKSYKVRFNSVSGPLAN
VRFSVFGLGSRAYPHFCAFGHAVDTLLEELGGERILKMREGDELCGQEEA
FRTWAKKVFKAACDVFCVGDDVNIESNDRSWKRNKFRLTYVAEAPDLTQG
LSNVHKKRVSAARLLSRQNLQSPKSSRSTIFVRLHTNGNQELQYQPGDHL
GVFPGNHEDLVNALIERLEDAPPANHVVKVEMLEERNTALGVISNWKDES
RLPPCTIFQAFKYYLDITTPPTPLQLQQFASLATNEKEKQRLLVLSKGLQ
EYEEWKWGKNPTMVEVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDM
YPDEVHLTVAIVSYHTRDGEGPVHHGVCSSWLNRIQADDVVPCFVRGAPS
FHLPRNPQVPCILVGPGTGIAPFRSFWQQRQFDIQHKGMNPCPMVLVFGC
RQSKIDHIYREETLQAKNKGVFRELYTAYSREPDRPKKYVQDVLQEQLAE
SVYRALKEQGGHIYVCGDVTMAADVLKAIQRIMTQQGKLSEEDAGVFISR
LRDDNRYHEDIFGVTLRTYEVTNRLRSESI
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 A Residue 1451 [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)		T761 E762 T763 K765 S766 S807 T808 F809 G810 G812 G885 S886 Y889 F892 C893 E919 Q923
Binding residue
(residue number reindexed from 1)		T12 E13 T14 K16 S17 S58 T59 F60 G61 G63 G109 S110 Y113 F116 C117 E143 Q147
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S1176 C1349 D1393 F1395
Catalytic site (residue number reindexed from 1) S393 C566 D610 F612
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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