Structure of PDB 2vzz Chain B Binding Site BS01

Receptor Information
>2vzz Chain B (length=210) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRHWPLFDLRITTPRLQLQLPTEELCDQLIDTILEGVHDPDRMPFSVPWT
RASREDLPFNTLSHLWQQLAGFKRDDWSLPLAVLVDGRAVGVQALSSKDF
PITRQVDSGSWLGLRYQGHGYGTEMRAAVLYFAFAELEAQVATSRSFVDN
PASIAVSRRNGYRDNGLDRVAREGAMAEALLFRLTRDDWQRHRTVEVRVD
GFDRCRPLFG
Ligand information
Ligand IDSCA
InChIInChI=1S/C25H40N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,34,35)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/t13-,18-,19-,20+,24-/m1/s1
InChIKeyVNOYUJKHFWYWIR-ITIYDSSPSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)CCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O
CACTVS 3.341CC(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)CCC(O)=O
CACTVS 3.341CC(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)CCC(O)=O
OpenEye OEToolkits 1.5.0CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O)O
FormulaC25 H40 N7 O19 P3 S
NameSUCCINYL-COENZYME A
ChEMBL
DrugBankDB03699
ZINCZINC000008551116
PDB chain2vzz Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vzz Rv0802C from Mycobacterium Tuberculosis: The First Structure of a Succinyltransferase with the Gnat Fold.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		P45 F46 S109 G110 S111 W112 L113 Q118 G119 G121 G123 T124 R127 S145 R146 N151 P152 A153 S154 A156 R160
Binding residue
(residue number reindexed from 1)		P44 F45 S108 G109 S110 W111 L112 Q117 G118 G120 G122 T123 R126 S144 R145 N150 P151 A152 S153 A155 R159
Annotation score3
Enzymatic activity
Enzyme Commision number 2.8.1.-
Gene Ontology
Molecular Function
GO:0008999 peptide-alanine-alpha-N-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0061733 peptide-lysine-N-acetyltransferase activity
GO:1990189 peptide-serine-alpha-N-acetyltransferase activity
Biological Process
GO:0006104 succinyl-CoA metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2vzz, PDBe:2vzz, PDBj:2vzz
PDBsum2vzz
PubMed18997321
UniProtP9WQG7|Y802_MYCTU Acetyl- and succinyl-CoA transferase Rv0802c (Gene Name=Rv0802c)

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