Structure of PDB 5c5h Chain B Binding Site BS02

Receptor Information
>5c5h Chain B (length=448) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMIFSDWPWRHWRQVRGETIALRLNDEQLNWRELCARVDELASGFAVQGV
VEGSGVMLRAWNTPQTLLAWLALLQCGARVLPVNPQLPQPLLEELLPNLT
LQFALVPDGENTFPALTSLHIQLVEGAHAATWQPTRLCSMTLTSGGLPKA
AVHTYQAHLASAQGVLSLIPFGDHDDWLLSLPLFHVSGQGIMWKWLYAGA
RMTVRDKQPLEQMLAGCTHASLVPTQLWRLLVNRSSVSLKAVLLGGAAIP
VELTEQAREQGIRCFCGYGLTEFASTVCAKEADGLADVGSPLPGREVKIV
NNEVWLRAASMAEGYWRNGQLVSLVNDEGWYATRDRGEMHNGKLTIVGRL
DNLFFSGGEGIQPEEVERVIAAHPAVLQVFIVPVADKEFGHRPVAVMEYD
HESVDLSEWVKDKLARFQQPVRWLTLPPELKGIKISRQALKEWVQRQQ
Ligand information
Ligand ID4YB
InChIInChI=1S/C21H22N6O10S/c22-18-15-19(24-8-23-18)27(9-25-15)20-17(31)16(30)13(37-20)7-36-38(34,35)26-14(29)6-5-12(28)10-3-1-2-4-11(10)21(32)33/h1-4,8-9,13,16-17,20,30-31H,5-7H2,(H,26,29)(H,32,33)(H2,22,23,24)/t13-,16-,17-,20-/m1/s1
InChIKeyJRKRGBFWNBVHHH-AEVYOOLXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)CCC(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C(=O)O
OpenEye OEToolkits 1.9.2c1ccc(c(c1)C(=O)CCC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C(=O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)CCC(=O)c4ccccc4C(O)=O)[CH](O)[CH]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)CCC(=O)c4ccccc4C(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01c12ncnc(c1ncn2C4OC(COS(NC(CCC(c3c(C(=O)O)cccc3)=O)=O)(=O)=O)C(O)C4O)N
FormulaC21 H22 N6 O10 S
Name5'-O-{[4-(2-carboxyphenyl)-4-oxobutanoyl]sulfamoyl}adenosine
ChEMBL
DrugBank
ZINCZINC000200180122
PDB chain5c5h Chain B Residue 503 [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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PDB5c5h Mechanism of MenE Inhibition by Acyl-Adenylate Analogues and Discovery of Novel Antibacterial Agents.
Resolution2.401 Å
Binding residue
(original residue number in PDB)		H186 S188 L244 G246 G247 A248 A249 G270 L271 T272 T277 D336 K437
Binding residue
(residue number reindexed from 1)		H185 S187 L243 G245 G246 A247 A248 G269 L270 T271 T276 D335 K434
Annotation score2
Binding affinityMOAD: Kd=394nM
Enzymatic activity
Catalytic site (original residue number in PDB) T142 S162 H186 G270 E273 F356 G361
Catalytic site (residue number reindexed from 1) T143 S161 H185 G269 E272 F355 G360
Enzyme Commision number 6.2.1.26: o-succinylbenzoate--CoA ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0008756 o-succinylbenzoate-CoA ligase activity
GO:0016874 ligase activity
GO:0016877 ligase activity, forming carbon-sulfur bonds
GO:0042802 identical protein binding
Biological Process
GO:0009234 menaquinone biosynthetic process
Cellular Component
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5c5h, PDBe:5c5h, PDBj:5c5h
PDBsum5c5h
PubMed26394156
UniProtP37353|MENE_ECOLI 2-succinylbenzoate--CoA ligase (Gene Name=menE)

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