Structure of PDB 7km3 Chain J Binding Site BS01

Receptor Information
>7km3 Chain J (length=187) Species: 272561 (Chlamydia trachomatis D/UW-3/CX) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKRYVVGISGASGIVLAVTLVSELARLGHHIDVIISPSAQKTLYYELDTK
SFLSTIPQNFHNQIVLHHISSIESSVSSGSNTIDATIIVPCSVATVAAIS
CGLADNLLRRVADVALKEKRPLILVPREAPLSAIHLENLLKLAQNGAVIL
PPMPIWYFKPQTAEDIANDIVGKILAILQLDSPLIKR
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain7km3 Chain J Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7km3 Functional and structural validation of CT220 as the UbiX-like flavin prenyltransferase from Chlamydial menaquinone biosynthesis
Resolution2.26 Å
Binding residue
(original residue number in PDB)		S9 G10 A11 S12 S36 S38 S92 V93 T95 R127 E128
Binding residue
(residue number reindexed from 1)		S9 G10 A11 S12 S36 S38 S92 V93 T95 R127 E128
Annotation score2
Enzymatic activity
Enzyme Commision number 2.5.1.129: flavin prenyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004659 prenyltransferase activity
GO:0016831 carboxy-lyase activity
GO:0106141 flavin prenyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7km3, PDBe:7km3, PDBj:7km3
PDBsum7km3
PubMed
UniProtO84222|UBIX_CHLTR Flavin prenyltransferase UbiX (Gene Name=ubiX)

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