Structure of PDB 6uw7 Chain B Binding Site BS01

Receptor Information
>6uw7 Chain B (length=318) 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
DADIVLLAPSNPVVSIGPILQIPGIRGALRSTSAPVIGYSPIIADECLKV
IGVESTSQAVGEFFGARAGTGLLDGWLVHEGDHAQIEGVKVKAVPLLMTD
PEATAAMVRAGLDLAGVS
Ligand information
Ligand IDQMD
InChIInChI=1S/C19H20N3O12P/c1-8(18(28)29)34-35(31,32)33-7-14(25)15(26)13(24)6-22-12-5-10(23)3-2-9(12)4-11-16(22)20-19(30)21-17(11)27/h2-5,13-15,23-26H,1,6-7H2,(H,28,29)(H,31,32)(H,21,27,30)/t13-,14+,15-/m0/s1
InChIKeyQMXZMTIOXGWNQW-ZNMIVQPWSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[CH](CO[P](O)(=O)OC(=C)C(O)=O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13
ACDLabs 12.01C(C(O)C(CN2C=3C(=Cc1ccc(O)cc12)C(=O)NC(N=3)=O)O)(O)COP(O)(=O)O\C(=C)C(O)=O
OpenEye OEToolkits 2.0.7C=C(C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
OpenEye OEToolkits 2.0.7C=C(C(=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O
CACTVS 3.385O[C@H](CO[P](O)(=O)OC(=C)C(O)=O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13
FormulaC19 H20 N3 O12 P
Name2-[oxidanyl-[(2~{R},3~{S},4~{S})-2,3,4-tris(oxidanyl)-5-[2,4,8-tris(oxidanylidene)-1,9-dihydropyrimido[4,5-b]quinolin-10-yl]pentoxy]phosphoryl]oxyprop-2-enoic acid
ChEMBL
DrugBank
ZINC
PDB chain6uw7 Chain B Residue 502 [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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PDB6uw7 Cellular and Structural Basis of Synthesis of the Unique Intermediate Dehydro-F420-0 in Mycobacteria.
Resolution2.342 Å
Binding residue
(original residue number in PDB)		G8 G9 V10 D45 P56 W75 F98 G99 F165 Q166 W169 V170 R173 N211 S215
Binding residue
(residue number reindexed from 1)		G8 G9 V10 D45 P56 W75 F98 G99 F165 Q166 W169 V170 R173 N211 S215
Annotation score2
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:6uw7, PDBe:6uw7, PDBj:6uw7
PDBsum6uw7
PubMed32430409
UniProtA0QTG2|FBIA_MYCS2 Phosphoenolpyruvate transferase (Gene Name=fbiA)

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