Structure of PDB 3doc Chain A Binding Site BS01

Receptor Information

>3doc Chain A (length=335) Species: 359391 (Brucella abortus 2308)

MAVRVAINGFGRIGRNILRAIVESGRTDIQVVAINDLGPVETNAHLLRYD
SVHGRFPKEVEVAGDTIDVGYGPIKVHAVRNPAELPWKEENVDIALECTG
IFTSRDKAALHLEAGAKRVIVSAPADGADLTVVYGVNNDKLTKDHLVISN
ASCTTNCLAPVAQVLNDTIGIEKGFMTTIHSYTGDQPTLDTMHKDLYRAR
AAALSMIPTSTGAAKAVGLVLPELKGKLDGVAIRVPTPNVSVVDLTFIAK
RETTVEEVNNAIREAANGRLKGILGYTDEKLVSHDFNHDSHSSVFHTDQT
KVMDGTMVRILSWYDNEWGFSSRMSDTAVALGKLI

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: 3doc Chain A Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3doc Crystal Structure of TrkA glyceraldehyde-3-phosphate dehydrogenase from Brucella melitensis
• Resolution: 2.4 Å
• Binding residue (original residue number in PDB): G9 F10 G11 R12 I13 D36 S122 C153 N316 E317 F320
• Binding residue (residue number reindexed from 1): G9 F10 G11 R12 I13 D36 S122 C153 N316 E317 F320
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): C153 H180
• Catalytic site (residue number reindexed from 1): C153 H180
• Enzyme Commision number: 1.2.1.-

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004365 glyceraldehyde-3-phosphate dehydrogenase (NAD+) (phosphorylating) activity
• GO:0016491 oxidoreductase activity
• GO:0016620 oxidoreductase activity, acting on the aldehyde or oxo group of donors, NAD or NADP as acceptor
• GO:0050661 NADP binding
• GO:0051287 NAD binding

Biological Process

• GO:0006006 glucose metabolic process

Cellular Component

• GO:0005829 cytosol

External links

• PDB: RCSB:3doc, PDBe:3doc, PDBj:3doc
• PDBsum: 3doc
• UniProt: Q2YRE0