Structure of PDB 5eqf Chain A Binding Site BS02

Receptor Information
>5eqf Chain A (length=386) Species: 257309 (Corynebacterium diphtheriae NCTC 13129) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDFDLIVVGSGLFGLTVAERAASQLGKKVLIVEKRSHLGGNAYSEAEPET
GIEIHKYGAHLFHTSNKRVWDYVNQFTAFTGYQHRVFAMHNGTAYQFPMG
LGLINQFFGRYYTPDEARELIKEQSAEIDSKDATNLEEKAISLIGRPLYE
AFIRDYTAKQWQTDPKELPAGNITRLPVRYNFDNRYFNDTYEGLPVDGYA
QWLSNMADHENIEVRLDTDWFEVREDLRAQNPEAPVVYTGPLDRYFDYSE
GHLGWRTLDFETEVLNTGDFQGTPVMNYNDAEFPYTRIHEFRHFHPERED
RHPKDKTVIMKEYSRFAEEGDEPYYPINTPSDREMLFKYRELADAETESG
KVYFGGRLGTYQYLDMHMAIASALSMFDNKLVDALK
Ligand information
Ligand IDFAD
InChIInChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain5eqf Chain A Residue 402 [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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PDB5eqf Conformational Control of UDP-Galactopyranose Mutase Inhibition.
Resolution2.145 Å
Binding residue
(original residue number in PDB)		V9 G10 G12 F14 V33 E34 K35 R36 A60 H61 L62 D220 W221 F222 G357 R358 L365 D366 M367
Binding residue
(residue number reindexed from 1)		V8 G9 G11 F13 V32 E33 K34 R35 A59 H60 L61 D219 W220 F221 G356 R357 L364 D365 M366
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R176 R180 R257 R288 E313 Y364 D366
Catalytic site (residue number reindexed from 1) R175 R179 R256 R287 E312 Y363 D365
Enzyme Commision number 5.4.99.9: UDP-galactopyranose mutase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008767 UDP-galactopyranose mutase activity
GO:0016853 isomerase activity
GO:0050660 flavin adenine dinucleotide binding
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5eqf, PDBe:5eqf, PDBj:5eqf
PDBsum5eqf
PubMed28608671
UniProtQ6NER4

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