Structure of PDB 6p7u Chain C Binding Site BS01

Receptor Information
>6p7u Chain C (length=410) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDPRDPLLRLSNFFDDGSVELLHERDRSGVLAAAGTVNGVRTIAFCTDGT
VMGGAMGVEGCTHIVNAYDTAIEDQSPIVGIWHSGGARLAEGVRALHAVG
QVFEAMIRASGYIPQISVVVGFAAGGAAYGPALTDVVVMAPESSGVCHIV
ADDELDAYDRGRRLVGLFCQQGHFDRSKAEAGDTDIHALLPESSRRAYDV
RPIVTAILDADTPFDEFQANWAPSMVVGLGRLSGRTVGVLANNPLRLGGC
LNSESAEKAARFVRLCDAFGIPLVVVVDVPGYLPGVDQEWGGVVRRGAKL
LHAFGECTVPRVTLVTRKTYGGAYIAMNSRSLNATKVFAWPDAEVAVMGA
KAAVGILHKKKLAQLAAEHERIAGGVDSALDIGVVDEKIDPAHTRSKLTE
ALAQAPARRG
Ligand information
Ligand IDFTJ
InChIInChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1
InChIKeyABOOPXYCKNFDNJ-SNVBAGLBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H](C(=O)O)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl
CACTVS 3.385C[CH](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O
OpenEye OEToolkits 2.0.6CC(C(=O)O)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl
ACDLabs 12.01OC(=O)C(Oc3ccc(Oc2nc1c(cc(cc1)Cl)nc2)cc3)C
CACTVS 3.385C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O
FormulaC17 H13 Cl N2 O4
Name(2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
ChEMBL
DrugBank
ZINCZINC000001484896
PDB chain6p7u Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6p7u Structure, Activity, and Inhibition of the Carboxyltransferase beta-Subunit of Acetyl Coenzyme A Carboxylase (AccD6) from Mycobacterium tuberculosis
Resolution2.198 Å
Binding residue
(original residue number in PDB)		G98 A99 F115 G137 G138 Y141
Binding residue
(residue number reindexed from 1)		G86 A87 F103 G125 G126 Y129
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A99 G137 G138 Y326 G366 A367
Catalytic site (residue number reindexed from 1) A87 G125 G126 Y282 G322 A323
Enzyme Commision number 2.1.3.-
2.1.3.15: acetyl-CoA carboxytransferase.
Gene Ontology
Molecular Function
GO:0003989 acetyl-CoA carboxylase activity
GO:0004658 propionyl-CoA carboxylase activity
GO:0005515 protein binding
GO:0016740 transferase activity
GO:0016874 ligase activity
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0019367 fatty acid elongation, saturated fatty acid
Cellular Component
GO:0009274 peptidoglycan-based cell wall
GO:0009317 acetyl-CoA carboxylase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6p7u, PDBe:6p7u, PDBj:6p7u
PDBsum6p7u
PubMed
UniProtP9WQH5|ACCD6_MYCTU Biotin-dependent acetyl-/propionyl-coenzyme A carboxylase beta6 subunit (Gene Name=accD6)

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