Structure of PDB 1tll Chain B Binding Site BS04

Receptor Information

>1tll Chain B (length=616) Species: 10116 (Rattus norvegicus)

RVKATILYATETGKSQAYAKTLCEIFKHAFDAKAMSMEEYDIVHLEHEAL
VLVVTSTFGNGDPPENGEKFGCALMEMRSYKVRFNVRFSVFGLGSRAYPH
FCAFGHAVDTLLEELGGERILKMREGDELCGQEEAFRTWAKKVFKAACDV
FCVGDDVNIEKSNDRSWKRNKFRLTYVAEAPDLTQGLSNVHKKRVSAARL
LSRQNLQSPKSSRSTIFVRLHTNGNQELQYQPGDHLGVFPGNHEDLVNAL
IERLEDAPPANHVVKVEMLEERNTALGVISNWKDESRLPPCTIFQAFKYY
LDITTPPTPLQLQQFASLATNEKEKQRLLVLSKGLQEYEEWKWGKNPTMV
EVLEEFPSIQMPATLLLTQLSLLQPRYYSISSSPDMYPDEVHLTVAIVSY
HTRDGEGPVHHGVCSSWLNRIQADDVVPCFVRGAPSFHLPRNPQVPCILV
GPGTGIAPFRSFWQQRQFDIQHKGMNPCPMVLVFGCRQSKIDHIYREETL
QAKNKGVFRELYTAYSREPDRPKKYVQDVLQEQLAESVYRALKEQGGHIY
VCGDVTMAADVLKAIQRIMTQQGKLSEEDAGVFISRLRDDNRYHEDIFGV
TLRTYEVTNRLRSESI

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:
  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
• PDB chain: 1tll Chain B Residue 2453

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1tll Structural basis for isozyme-specific regulation of electron transfer in nitric-oxide synthase
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): R3010 P3249 T3251 C3283 R3284 S3313 R3314 K3320 Y3322 Q3324 T3353 M3354 T3398 L3399 R3400
• Binding residue (residue number reindexed from 1): R213 P452 T454 C486 R487 S516 R517 K523 Y525 Q527 T556 M557 T601 L602 R603
• Annotation score: 4

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

External links

• PDB: RCSB:1tll, PDBe:1tll, PDBj:1tll
• PDBsum: 1tll
• PubMed: 15208315
• UniProt: P29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)