Structure of PDB 3hk8 Chain B Binding Site BS01

Receptor Information

>3hk8 Chain B (length=409) Species: 272558 (Halalkalibacterium halodurans C-125)

SREVLAEKVKNAVNNQPVTDMHTHLFSPNFGEILLWDIDELLTYHYLVAE
VMRWTDVSIEAFWAMSKREQADLIWEELFIKRSPVSEACRGVLTCLQGLG
LDPATRDLQVYREYFAKKTSEEQVDTVLQLANVSDVVMTNDPFDDNERIS
WLEGKQPDSRFHAALRLDPLLNEYEQTKHRLRDWGYKVNDEWNEGSIQEV
KRFLTDWIERMDPVYMAVSLPPTFSFPEESNRGRIIRDCLLPVAEKHNIP
FAMMIGVKKRVHPALGDAGDFVGKASMDGVEHLLREYPNNKFLVTMLSRE
NQHELVVLARKFSNLMIFGCWWFMNNPEIINEMTRMRMEMLGTSFIPQHS
DARVLEQLIYKWHHSKSIIAEVLIDKYDDILQAGWEVTEEEIKRDVADLF
SRNFWRFVG

Ligand information

• Ligand ID: HDL
• InChI: InChI=1S/C5H9NO7/c7-1(3(9)5(11)12)2(8)4(10)6-13/h1-3,7-9,13H,(H,6,10)(H,11,12)/t1-,2+,3+/m1/s1
• InChIKey: DMGBHBFPSRKPBV-LAMMAJBHSA-N
• SMILES:
  CACTVS 3.341: ONC(=O)[CH](O)[CH](O)[CH](O)C(O)=O
  CACTVS 3.341: ONC(=O)[C@@H](O)[C@@H](O)[C@H](O)C(O)=O
  ACDLabs 10.04: O=C(NO)C(O)C(O)C(O)C(=O)O
  OpenEye OEToolkits 1.5.0: C(C(C(=O)NO)O)(C(C(=O)O)O)O
  OpenEye OEToolkits 1.5.0: [C@@H]([C@@H](C(=O)NO)O)([C@@H](C(=O)O)O)O
• Formula: C5 H9 N O7
• Name: D-arabinohydroxamic acid;
  D-arabinohydroxamate
• ZINC: ZINC000006416219
• PDB chain: 3hk8 Chain B Residue 428

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3hk8 The mechanism of the reaction catalyzed by uronate isomerase illustrates how an isomerase may have evolved from a hydrolase within the amidohydrolase superfamily.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): H28 H49 Y50 R170 W325 W326 D355 R357
• Binding residue (residue number reindexed from 1): H24 H45 Y46 R166 W321 W322 D351 R353
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0046872 metal ion binding

External links

• PDB: RCSB:3hk8, PDBe:3hk8, PDBj:3hk8
• PDBsum: 3hk8
• PubMed: 19678710
• UniProt: Q9KFI6