Structure of PDB 4rpk Chain C Binding Site BS02

Receptor Information
>4rpk Chain C (length=391) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TARFDLFVVGSGFFGLTIAERVATQLDKRVLVLERRPHIGGNAYSEAEPQ
TGIEVHKYGAHLFHTSNKRVWDYVRQFTDFTDYRHRVFAMHNGQAYQFPM
GLGLVSQFFGKYFTPEQARQLIAEQAAEIDTADAQNLEEKAISLIGRPLY
EAFVKGYTAKQWQTDPKELPAANITRLPVRYTFDNRYFSDTYEGLPTDGY
TAWLQNMAADHRIEVRLNTDWFDVRGQLRPGSPAAPVVYTGPLDRYFDYA
EGRLGWRTLDFEVEVLPIGDFQGTAVMNYNDLDVPYTRIHEFRHFHPERD
YRTDKTVIMREYSRFAEDDDEPYYPINTEADRALLATYRARAKSETASSK
VLFGGRLGTYQYLDMHMAIASALNMYDNVLAPHLRDGVPLL
Ligand information
Ligand ID3UA
InChIInChI=1S/C15H20F4N2O15P2/c16-14(17)10(5(23)3-22)34-12(15(14,18)19)35-38(30,31)36-37(28,29)32-4-6-8(25)9(26)11(33-6)21-2-1-7(24)20-13(21)27/h1-2,5-6,8-12,22-23,25-26H,3-4H2,(H,28,29)(H,30,31)(H,20,24,27)/t5-,6-,8-,9-,10+,11-,12-/m1/s1
InChIKeyQGSSIXQRPAELEQ-UMEAPJPCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O[C@@H]3C(C([C@@H](O3)[C@@H](CO)O)(F)F)(F)F)O)O
CACTVS 3.385OC[CH](O)[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(F)(F)C1(F)F
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(O3)C(CO)O)(F)F)(F)F)O)O
CACTVS 3.385OC[C@@H](O)[C@@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(F)(F)C1(F)F
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(F)(F)C3(F)F)C(O)CO)O)O
FormulaC15 H20 F4 N2 O15 P2
Name
ChEMBLCHEMBL4637799
DrugBank
ZINCZINC000222802935
PDB chain4rpk Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rpk Structural Basis of Ligand Binding to UDP-Galactopyranose Mutase from Mycobacterium tuberculosis Using Substrate and Tetrafluorinated Substrate Analogues.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		H89 V91 F102 V158 Y161 T162 W166 N177 I178 R180 L181 Y191 N282 R292 Y328 Y366
Binding residue
(residue number reindexed from 1)		H85 V87 F98 V154 Y157 T158 W162 N173 I174 R176 L177 Y187 N278 R288 Y324 Y362
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) R180 R184 R261 R292 E315 Y366 D368
Catalytic site (residue number reindexed from 1) R176 R180 R257 R288 E311 Y362 D364
Enzyme Commision number 5.4.99.9: UDP-galactopyranose mutase.
Gene Ontology
Molecular Function
GO:0008767 UDP-galactopyranose mutase activity
GO:0016853 isomerase activity
GO:0050660 flavin adenine dinucleotide binding
Biological Process
GO:0045227 capsule polysaccharide biosynthetic process
GO:0071555 cell wall organization
GO:0071766 Actinobacterium-type cell wall biogenesis
Cellular Component
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4rpk, PDBe:4rpk, PDBj:4rpk
PDBsum4rpk
PubMed25562380
UniProtP9WIQ1|GLF_MYCTU UDP-galactopyranose mutase (Gene Name=glf)

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