Structure of PDB 8i05 Chain E Binding Site BS03

Receptor Information
>8i05 Chain E (length=594) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GMAKMRAVDAAMYVLEKEGITTAFGVPGAAINPFYSAMRKHGGIRHILAR
HVEGASHMAEGYTRATAGNIGVCLGTSGPAGTDMITALYSASADSIPILC
ITGQAPRARLHKEDFQAVDIEAIAKPVSKMAVTVREAALVPRVLQQAFHL
MRSGRPGPVLVDLPFDVQVAEIEFDPDMYEPLPVYKPAASRMQIEKAVEM
LIQAERPVIVAGGGVINADAAALLQQFAELTSVPVIPTLMGWGCIPDDHE
LMAGMVGLQTAHRYGNATLLASDMVFGIGNRFAQRHTGSVEKYTEGRKIV
HIDIEPTQIGRVLCPDLGIVSDAKAALTLLVEVAQEMQKAGRLPCRKEWV
ADCQQRKRTLLRKTHFDNVPVKPQRVYEEMNKAFGRDVCYVTTIGLSQIA
AAQMLHVFKDRHWINCGQAGPLGWTIPAALGVCAADPKRNVVAISGDFDF
QFLIEELAVGAQFNIPYIHVLVNNAYLGLIRQSQMAFDMDYCVQLAFENI
NSSEVNGYGVDHVKVAEGLGCKAIRVFKPEDIAPAFEQAKALMAQYRVPV
VVEVILERVTNISMGSELDNVMEFEDIADNAADAPTETCFMHYE
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 chain8i05 Chain E Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8i05 Engineering of two thiamine diphosphate-dependent enzymes for the regioselective condensation of C1-formaldehyde into C4-erythrulose
Resolution2.09 Å
Binding residue
(original residue number in PDB)		R154 G211 G212 G213 N216 T237 L238 M239 V255 G256 Q258 T259 G278 N279 R280 R284 H285 D302 I303 Q307 D321 A322 I398 G416
Binding residue
(residue number reindexed from 1)		R155 G212 G213 G214 N217 T238 L239 M240 V256 G257 Q259 T260 G279 N280 R281 R285 H286 D303 I304 Q308 D322 A323 I399 G417
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:8i05, PDBe:8i05, PDBj:8i05
PDBsum8i05
PubMed37890751
UniProtP0AEP7|GCL_ECOLI Glyoxylate carboligase (Gene Name=gcl)

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