Structure of PDB 4m1i Chain A Binding Site BS01

Receptor Information

>4m1i Chain A (length=333) Species: 813 (Chlamydia trachomatis)

VPRGSHMQADILDGKQKRVNLNSKRLVNCNQVDVNQLVPIKYKWAWEHYL
NGCANNWLPTEIPMGKDIELWKSDRLSEDERRVILLNLGFFSTAESLVGN
NIVLAIFKHVTNPEARQYLLRQAFEEAVHTHTFLYICESLGLDEKEIFNA
YNERAAIKAKDDFQMEITGKVLDPNFRTDSVEGLQEFVKNLVGYYIIMEG
IFFYSGFVMILSFHRQNKMIGIGEQYQYILRDETIHLNFGIDLINGIKEE
NPEIWTPELQQEIVELIKRAVDLEIEYAQDCLPRGILGLRASMFIDYVQH
IADRRLERIGLKPIYHTKNPFPWMSETIDLNKE

Ligand information

• Ligand ID: MN
• InChI: InChI=1S/Mn/q+2
• InChIKey: WAEMQWOKJMHJLA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mn+2]
  CACTVS 3.341: [Mn++]
• Formula: Mn
• Name: MANGANESE (II) ION
• DrugBank: DB06757
• PDB chain: 4m1i Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4m1i Structural Basis for Assembly of the Mn(IV)/Fe(III) Cofactor in the Class Ic Ribonucleotide Reductase from Chlamydia trachomatis.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): E89 E120 H123 E227
• Binding residue (residue number reindexed from 1): E95 E126 H129 E233
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): F127 D226
• Catalytic site (residue number reindexed from 1): F133 D232
• Enzyme Commision number: 1.17.4.1: ribonucleoside-diphosphate reductase.

Gene Ontology

Molecular Function

• GO:0004748 ribonucleoside-diphosphate reductase activity, thioredoxin disulfide as acceptor
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0009263 deoxyribonucleotide biosynthetic process

External links

• PDB: RCSB:4m1i, PDBe:4m1i, PDBj:4m1i
• PDBsum: 4m1i
• PubMed: 23924396
• UniProt: O84835|RIR2_CHLTR Ribonucleoside-diphosphate reductase subunit beta (Gene Name=nrdB)