Structure of PDB 1tll Chain A Binding Site BS02

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 IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain1tll Chain A Residue 1452 [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)		H1032 R1173 Y1174 Y1175 S1176 T1191 Y1197 G1209 V1210 C1211 S1212 F1395
Binding residue
(residue number reindexed from 1)		H249 R390 Y391 Y392 S393 T408 Y414 G426 V427 C428 S429 F612
Annotation score2
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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