Structure of PDB 6aq4 Chain B Binding Site BS02

Receptor Information
>6aq4 Chain B (length=268) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNLRAAGPGWLFCPADRPERFAKAAAAADVVILDLEDGVAEAQKPAARNA
LRDTPLDPERTVVRINAGGTADQARDLEALAGTAYTTVMLPKAESAAQVI
ELAPRDVIALVETARGAVCAAEIAAADPTVGMMWGAEDLIATLGGSSSRR
ADGAYRDVARHVRSTILLAASAFGRLALDAVHLDILDVEGLQEEARDAAA
VGFDVTVCIHPSQIPVVRKAYRPSHEKLAWARRVLAASRSERGAFAFEGQ
MVDSPVLTHAETMLRRAG
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)		F20 P22 R28 K31 R72 E120 G143 E145 D146 I217 H218 P219
Binding residue
(residue number reindexed from 1)		F12 P14 R20 K23 R64 E112 G135 E137 D138 I209 H210 P211
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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