Structure of PDB 1dr2 Chain A Binding Site BS01

Receptor Information
>1dr2 Chain A (length=186) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRSLNSIVAVCQNMGIGKDGNLPWPPLRNEYKYFQRMTSTSHVEGKQNAV
IMGKKTWFSIPEKNRPLKDRINIVLSRELKEAPKGAHYLSKSLDDALALL
DSPELKSKVDMVWIVGGTAVYKAAMEKPINHRLFVTRILHEFESDTFFPE
IDYKDFKLLTEYPGVPADIQEEDGIQYKFEVYQKSV
Ligand information
Ligand IDTAP
InChIInChI=1S/C21H28N7O16P3S/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(43-45(32,33)34)14(30)11(42-21)6-40-47(37,38)44-46(35,36)39-5-10-13(29)15(31)20(41-10)27-3-1-2-9(4-27)18(23)48/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,48)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyOJNFDOAQUXJWED-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(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(=S)N
OpenEye OEToolkits 1.5.0c1cc(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(=S)N
CACTVS 3.341NC(=S)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 3.341NC(=S)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
FormulaC21 H28 N7 O16 P3 S
Name7-THIONICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
TATP
ChEMBLCHEMBL1236188
DrugBankDB01763
ZINC
PDB chain1dr2 Chain A Residue 191 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1dr2 Crystal structures of chicken liver dihydrofolate reductase: binary thioNADP+ and ternary thioNADP+.biopterin complexes.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		A9 I16 G20 N21 G53 K54 K55 T56 L75 S76 R77 E78 K91 V115 G117 A119 V120 T146
Binding residue
(residue number reindexed from 1)		A9 I16 G20 N21 G53 K54 K55 T56 L75 S76 R77 E78 K91 V115 G117 A119 V120 T146
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L22 W24 E30 Y31 F34 L67 W113 T136
Catalytic site (residue number reindexed from 1) L22 W24 E30 Y31 F34 L67 W113 T136
Enzyme Commision number 1.5.1.3: dihydrofolate reductase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003729 mRNA binding
GO:0004146 dihydrofolate reductase activity
GO:0016491 oxidoreductase activity
GO:0050661 NADP binding
Biological Process
GO:0006730 one-carbon metabolic process
GO:0031427 response to methotrexate
GO:0046452 dihydrofolate metabolic process
GO:0046653 tetrahydrofolate metabolic process
GO:0046654 tetrahydrofolate biosynthetic process
GO:0046655 folic acid metabolic process
Cellular Component
GO:0005739 mitochondrion

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1dr2, PDBe:1dr2, PDBj:1dr2
PDBsum1dr2
PubMed8334118
UniProtP00378|DYR_CHICK Dihydrofolate reductase (Gene Name=DHFR)

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