Structure of PDB 3g1u Chain B Binding Site BS02

Receptor Information

>3g1u Chain B (length=412) Species: 5664 (Leishmania major)

DYKVKDISLAEWGRKAIELAENEMPGLMELRREYGPSQPLKGAKIAGCLH
MTVQTAVLIETLKALGAELRWSSCNIFSTQDNAAAAIAKTGVPVFAWKGE
TDEEYEWCIAQTVKGFSGDGLPNMILDDGGDLTNLVIDRYPELVPKIFGI
SEETTTGVKNLYKRLSKGNLPISAINVNDFDNLYGCRESLVDGIKRATDV
MIAGKTCCVCGYGDVGKGCAAALRAFGARVVVTEVDPINALQASMEGYQV
ALVEDVMADAHIFVTTTGNDDIITSDHFPHMRDDAIVCNIGHFDTEIQVG
WLEANAKEHVEIKPQVDRYTMENGRHIILLAKGRLVNLGCASGHPSFVMS
NSFTNQVLAQIELWSNRDNGKYPRGDKAGVFFLPKALDEKVAALHLAHVG
AKLTKLTPKQAE

Ligand information

• Ligand ID: NAD
• InChI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
• InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N
• SMILES:
  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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
  OpenEye OEToolkits 1.5.0: c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
• Formula: C21 H27 N7 O14 P2
• Name: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
• ChEMBL: CHEMBL1234613
• DrugBank: DB14128
• PDB chain: 3g1u Chain B Residue 439

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3g1u Crystal structure of Leishmania major S-adenosylhomocysteine hydrolase
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): T156 T157 T158 N190 G221 V223 E242 V243 N247 T275 N277 I298 G299 H300 N345 H352
• Binding residue (residue number reindexed from 1): T154 T155 T156 N182 G213 V215 E234 V235 N239 T267 N269 I290 G291 H292 N337 H344
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): H52 S75 S80 D130 E155 N180 D189 N190 C194 H300 H352 S360 Q364
• Catalytic site (residue number reindexed from 1): H50 S73 S78 D128 E153 N178 D181 N182 C186 H292 H344 S352 Q356
• Enzyme Commision number: 3.13.2.1: adenosylhomocysteinase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004013 adenosylhomocysteinase activity
• GO:0016787 hydrolase activity

Biological Process

• GO:0006730 one-carbon metabolic process
• GO:0033353 S-adenosylmethionine cycle

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:3g1u, PDBe:3g1u, PDBj:3g1u
• PDBsum: 3g1u
• UniProt: Q4Q124