Structure of PDB 3p0w Chain D Binding Site BS02

Receptor Information

>3p0w Chain D (length=425) Species: 402626 (Ralstonia pickettii 12J)

THTPRVTEMQVIPVAGRDSMLLNLCGAHAPFFTRNLVILKDNAGRTGVGE
VPGGEGIRQALERVIPLVVGQSIGRTNGVLSSIRRALARMDNVITAVEAA
LLDLLGQFLEVPVAELLGAGQQRDSAPMLAYLFYVGDRRKTDLPYLEGAN
GADDWLRLRHEAAMTPAAIARLAEAATERYGFADFKLKGGVMPGAEEMEA
IAAIKARFPHARVTLDPNGAWSLNEAIALCKGQGHLVAYAEDPCGPEAGY
SGREVMAEFKRATGIPTATNMIATDWRQMGHAVQLHAVDIPLADPHFWTM
QGSVRVAQLCDEWGLTWGSHSNNHFDVSLAMFTHVAAAAPGNITAIDTHW
IWQEAQERLTREPLRIQGGHVAVPERPGLGIEIDMDRVMAAHALYKTLGP
GARDDAMAMQYLVPGWTYDPKRPSL

Ligand information

• Ligand ID: GKR
• InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/p-2/t1-,2-,3-,4+/m0/s1
• InChIKey: DSLZVSRJTYRBFB-LLEIAEIESA-L
• SMILES:
  CACTVS 3.341: O[C@@H]([C@H](O)[C@H](O)C([O-])=O)[C@@H](O)C([O-])=O
  OpenEye OEToolkits 1.5.0: [C@H]([C@@H]([C@@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O
  ACDLabs 10.04: [O-]C(=O)C(O)C(O)C(O)C(O)C([O-])=O
  OpenEye OEToolkits 1.5.0: C(C(C(C(=O)[O-])O)O)(C(C(=O)[O-])O)O
  CACTVS 3.341: O[CH]([CH](O)[CH](O)C([O-])=O)[CH](O)C([O-])=O
• Formula: C6 H8 O8
• Name: D-GLUCARATE
• PDB chain: 3p0w Chain D Residue 472

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3p0w Crystal structure of D-Glucarate dehydratase from Ralstonia solanacearum complexed with Mg and D-glucarate
• Resolution: 1.71 Å
• Binding residue (original residue number in PDB): N27 H32 Y166 K223 D251 N305 H384 R438
• Binding residue (residue number reindexed from 1): N23 H28 Y131 K188 D216 N270 H349 R403
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): K221 K223 D251 N253 E276 N305 D329 H355 N357
• Catalytic site (residue number reindexed from 1): K186 K188 D216 N218 E241 N270 D294 H320 N322
• Enzyme Commision number: 4.2.1.40: glucarate dehydratase.

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:3p0w, PDBe:3p0w, PDBj:3p0w
• PDBsum: 3p0w
• UniProt: B2UIZ1