Structure of PDB 6aq4 Chain A Binding Site BS03

Receptor Information
>6aq4 Chain A (length=267) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLRAAGPGWLFCPADRPERFAKAAAAADVVILDLEDGVAEAQKPAARNAL
RDTPLDPERTVVRINAGGTADQARDLEALAGTAYTTVMLPKAESAAQVIE
LAPRDVIALVETARGAVCAAEIAAADPTVGMMWGAEDLIATLGGSSSRRA
DGAYRDVARHVRSTILLAASAFGRLALDAVHLDILDVEGLQEEARDAAAV
GFDVTVCIHPSQIPVVRKAYRPSHEKLAWARRVLAASRSERGAFAFEGQM
VDSPVLTHAETMLRRAG
Ligand information
Ligand IDCQM
InChIInChI=1S/C26H42N7O20P3S/c1-25(2,19(37)22(38)29-5-4-14(34)28-6-7-57-15(35)8-26(3,41)24(39)40)10-50-56(47,48)53-55(45,46)49-9-13-18(52-54(42,43)44)17(36)23(51-13)33-12-32-16-20(27)30-11-31-21(16)33/h11-13,17-19,23,36-37,41H,4-10H2,1-3H3,(H,28,34)(H,29,38)(H,39,40)(H,45,46)(H,47,48)(H2,27,30,31)(H2,42,43,44)/t13-,17-,18-,19+,23-,26+/m1/s1
InChIKeyXYGOWHUIVNMEIA-XBVYHAPZSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(C(SCCNC(CCNC(C(C(COP(OP(=O)(O)OCC1OC(C(C1OP(O)(O)=O)O)n2cnc3c2ncnc3N)(O)=O)(C)C)O)=O)=O)=O)C(C(O)=O)(C)O
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@](C)(O)C(O)=O
OpenEye OEToolkits 2.0.6C[C@](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)(C(=O)O)O
CACTVS 3.385CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C[C](C)(O)C(O)=O
OpenEye OEToolkits 2.0.6CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CC(C)(C(=O)O)O)O
FormulaC26 H42 N7 O20 P3 S
NameCitramalyl-CoA
ChEMBL
DrugBank
ZINCZINC000096077636
PDB chain6aq4 Chain B Residue 302 [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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PDB6aq4 An essential bifunctional enzyme inMycobacterium tuberculosisfor itaconate dissimilation and leucine catabolism.
Resolution1.825 Å
Binding residue
(original residue number in PDB)		A252 M259 D261
Binding residue
(residue number reindexed from 1)		A243 M250 D252
Annotation score4
Enzymatic activity
Enzyme Commision number 4.1.-.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0046872 metal ion binding
Biological Process
GO:0006107 oxaloacetate metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:6aq4, PDBe:6aq4, PDBj:6aq4
PDBsum6aq4
PubMed31320588
UniProtP9WPE1|CITEL_MYCTU Citrate lyase subunit beta-like protein (Gene Name=citE)

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