Structure of PDB 4m1i Chain D Binding Site BS01

Receptor Information
>4m1i Chain D (length=330) Species: 813 (Chlamydia trachomatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMQADILDGKQKRVNLNSKRLVNCNQVDVNQLVPIKYKWAWEHYLNGCA
NNWLPTEIPMGKDIELWKSDRLSEDERRVILLNLGFFSTAESLVGNNIVL
AIFKHVTNPEARQYLLRQAFEEAVHTHTFLYICESLGLDEKEIFNAYNER
AAIKAKDDFQMEITGKVLDPNFRTDSVEGLQEFVKNLVGYYIIMEGIFFY
SGFVMILSFHRQNKMIGIGEQYQYILRDETIHLNFGIDLINGIKEENPEI
WTPELQQEIVELIKRAVDLEIEYAQDCLPRGILGLRASMFIDYVQHIADR
RLERIGLKPIYHTKNPFPWMSETIDLNKEK
Ligand information
Ligand IDFE
InChIInChI=1S/Fe/q+3
InChIKeyVTLYFUHAOXGGBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341
OpenEye OEToolkits 1.5.0		[Fe+3]
FormulaFe
NameFE (III) ION
ChEMBL
DrugBankDB13949
ZINC
PDB chain4m1i Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m1i Structural Basis for Assembly of the Mn(IV)/Fe(III) Cofactor in the Class Ic Ribonucleotide Reductase from Chlamydia trachomatis.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		E120 E193 E227 H230
Binding residue
(residue number reindexed from 1)		E122 E195 E229 H232
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F127 D226
Catalytic site (residue number reindexed from 1) F129 D228
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

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Molecular Function
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Biological Process
External links
PDB RCSB:4m1i, PDBe:4m1i, PDBj:4m1i
PDBsum4m1i
PubMed23924396
UniProtO84835|RIR2_CHLTR Ribonucleoside-diphosphate reductase subunit beta (Gene Name=nrdB)

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