Structure of PDB 4d8f Chain A Binding Site BS01

Receptor Information
>4d8f Chain A (length=327) Species: 813 (Chlamydia trachomatis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LVPRGSHMQADILDGKQKRVNLNSKRLVNCNQVDVNQLVPIKYKWAWEHY
LNGCANNWLPTEIPMGKDIELWKSDRLSEDERRVILLNLGFFSTAESLVG
NNIVLAIFKHVTNPEARQYLLRQAFEEAVHTHTFLYICESLGLDEKEIFN
AYNERAAIKAKDDFQMEITGKVLDPNFRTDSVEGLQEFVKNLVGYYIIME
GIFFYSGFVMILSFHRQNKMIGIGEQYQYILRDETIHLNFGIDLINGIKE
ENPEIWTPELQQEIVELIKRAVDLEIEYAQDCLPRGILGLRASMFIDYVQ
HIADRRLERIGLKPIYHTKNPFPWMSE
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 chain4d8f Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d8f Evidence that the beta subunit of Chlamydia trachomatis ribonucleotide reductase is active with the manganese ion of its manganese(IV)/iron(III) cofactor in site 1.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		E120 E193 E227 H230
Binding residue
(residue number reindexed from 1)		E127 E200 E234 H237
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) F127 D226
Catalytic site (residue number reindexed from 1) F134 D233
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:4d8f, PDBe:4d8f, PDBj:4d8f
PDBsum4d8f
PubMed22242660
UniProtO84835|RIR2_CHLTR Ribonucleoside-diphosphate reductase subunit beta (Gene Name=nrdB)

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