Structure of PDB 6uw3 Chain B Binding Site BS01

Receptor Information
>6uw3 Chain B (length=326) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKITVLVGGVGGARFLLGVQNLLGLGSFADGPSKHELTAVVNIGDDAWMH
GVRICPDLDTCMYTLGGGIDPDRGWGHRNETWNAKEELAAYGVQPDWFGL
GDRDLATHLVRSQMLRAGYPLSQVTEALCKRWQPGARLLPASDERSETHV
VITDPTDGERRAIHFQEWWVRYRAKVPTHSFAYVGADQATAGPGVVEAIG
DADIVLLAPSNPVVSIGPILQIPGIRGALRSTSAPVIGYSPIIAGKPLRG
MADECLKVIGVESTSQAVGEFFGARAGTGLLDGWLVHEGDHAQIEGVKVK
AVPLLMTDPEATAAMVRAGLDLAGVS
Ligand information
Ligand IDGDP
InChIInChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyQGWNDRXFNXRZMB-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.385NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
FormulaC10 H15 N5 O11 P2
NameGUANOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL384759
DrugBankDB04315
ZINCZINC000008215481
PDB chain6uw3 Chain B Residue 401 [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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PDB6uw3 Cellular and Structural Basis of Synthesis of the Unique Intermediate Dehydro-F420-0 in Mycobacteria.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		G8 G9 V10 G11 P209 S210 N211 S215 L248 R249 L304 L305 M306
Binding residue
(residue number reindexed from 1)		G8 G9 V10 G11 P209 S210 N211 S215 L248 R249 L304 L305 M306
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.8.28: 2-phospho-L-lactate transferase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016740 transferase activity
GO:0043743 LPPG:FO 2-phospho-L-lactate transferase activity

View graph for
Molecular Function
External links
PDB RCSB:6uw3, PDBe:6uw3, PDBj:6uw3
PDBsum6uw3
PubMed32430409
UniProtA0QTG2|FBIA_MYCS2 Phosphoenolpyruvate transferase (Gene Name=fbiA)

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