Structure of PDB 8beo Chain B Binding Site BS03

Receptor Information
>8beo Chain B (length=592) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKMRAVDAAMYVLEKEGITTAFGVPGAAINPFYSAMRKHGGIRHILARHV
EGASHMAEGYTRATAGNIGVCLGTSGPAGTDMITALYSASADSIPILCIT
GQAPRARLHKEDFQAVDIEAIAKPVSKMAVTVREAALVPRVLQQAFHLMR
SGRPGPVLVDLPFDVQVAEIEFDPDMYEPLPVYKPAASRMQIEKAVEMLI
QAERPVIVAGGGVINADAAALLQQFAELTSVPVIPTLMGWGCIPDDHELM
AGMVGLQTAHRYGNATLLASDMVFGIGNRFANRHTGSVEKYTEGRKIVHI
DIEPTQIGRVLCPDLGIVSDAKAALTLLVEVAQEMQKAGRLPCRKEWVAD
CQQRKRTLLRKTHFDNVPVKPQRVYEEMNKAFGRDVCYVTTAGLSQIAAA
QMLHVFKDRHWINCGQAGPLGWTIPAALGVCAADPKRNVVAISGDFDFQF
LIEELAVGAQFNIPYIHVLVNNAYLGLIRQSQRAFDMDYCVQLAFENINS
SEVNGYGVDHVKVAEGLGCKAIRVFKPEDIAPAFEQAKALMAQYRVPVVV
EVILERVTNISMGSELDNVMEFEDIADNAADAPTETCFMHYE
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 chain8beo Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8beo Glyoxylate carboligase lacks the canonical active site glutamate of thiamine-dependent enzymes.
Resolution1.96 Å
Binding residue
(original residue number in PDB)		R154 P155 G211 G212 G213 N216 T237 L238 M239 V255 G256 Q258 T259 G278 N279 R280 A282 R284 H285 D302 I303 Q307 D321 A322 G416
Binding residue
(residue number reindexed from 1)		R153 P154 G210 G211 G212 N215 T236 L237 M238 V254 G255 Q257 T258 G277 N278 R279 A281 R283 H284 D301 I302 Q306 D320 A321 G415
Annotation score1
Enzymatic activity
Enzyme Commision number 4.1.1.47: tartronate-semialdehyde synthase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0009028 tartronate-semialdehyde synthase activity
GO:0016829 lyase activity
GO:0030976 thiamine pyrophosphate binding
GO:0042802 identical protein binding
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0009097 isoleucine biosynthetic process
GO:0009099 L-valine biosynthetic process
GO:0009436 glyoxylate catabolic process
GO:0019752 carboxylic acid metabolic process
GO:0046296 glycolate catabolic process
Cellular Component
GO:0005948 acetolactate synthase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8beo, PDBe:8beo, PDBj:8beo
PDBsum8beo
PubMed
UniProtP0AEP7|GCL_ECOLI Glyoxylate carboligase (Gene Name=gcl)

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