Structure of PDB 1px0 Chain B Binding Site BS01

Receptor Information

>1px0 Chain B (length=252) Species: 358 (Agrobacterium tumefaciens)

STAIVTNVKHFGGMGSALRLSEAGHTVACHDESFKQKDELEAFAETYPQL
KPMSEQEPAELIEAVTSAYGQVDVLVSNDIFAPEFQPIDKYAVEDYRGAV
EALQIRPFALVNAVASQMKKRKSGHIIFITSATPFGPWKELSTYTSARAG
ACTLANALSKELGEYNIPVFAIGPNYLHSEDSPYFYPTEPWKTNPEHVAH
VKKVTALQRLGTQKELGELVAFLASGSCDYLTGQVFWLAGGFPMIERWPG
MP

Ligand information

• Ligand ID: RPN
• InChI: InChI=1S/C8H8N4O3/c9-11-10-5-8(13)6-1-3-7(4-2-6)12(14)15/h1-4,8,13H,5H2/t8-/m0/s1
• InChIKey: DHEGJYKMZJGYGW-QMMMGPOBSA-N
• SMILES:
  CACTVS 3.341: O[C@@H](CN=[N+]=[N-])c1ccc(cc1)[N+]([O-])=O
  CACTVS 3.341: O[CH](CN=[N+]=[N-])c1ccc(cc1)[N+]([O-])=O
  OpenEye OEToolkits 1.5.0: c1cc(ccc1C(CN=[N+]=[N-])O)[N+](=O)[O-]
  OpenEye OEToolkits 1.5.0: c1cc(ccc1[C@H](CN=[N+]=[N-])O)[N+](=O)[O-]
  ACDLabs 10.04: [O-][N+](=O)c1ccc(cc1)C(O)C/N=[N+]=[N-]
• Formula: C8 H8 N4 O3
• Name: (R)-1-PARA-NITRO-PHENYL-2-AZIDO-ETHANOL
• DrugBank: DB04472
• PDB chain: 1px0 Chain B Residue 1002

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1px0 Structure and Mechanism of a Bacterial Haloalcohol Dehalogenase: a new variation of the short-chain dehydrogenase/reductase fold without an NAD(P)H binding site
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): F12 F86 S132 W139 Y145 N176 L178 F186 Y187
• Binding residue (residue number reindexed from 1): F11 F85 S131 W138 Y144 N175 L177 F185 Y186
• Annotation score: 1

External links

• PDB: RCSB:1px0, PDBe:1px0, PDBj:1px0
• PDBsum: 1px0
• PubMed: 14517233
• UniProt: Q93D82