Structure of PDB 3awi Chain B Binding Site BS01

Receptor Information
>3awi Chain B (length=628) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LEETRYVFLGGNQLEVRFPEHPHPLFVVAESGFGTGLNFLTLWQAFDQFR
EAHPQAQLQRLHFISFEKFPLTRADLALAHQHWPELAPWAEQLQAQWPMP
LPGCHRLLLDEGRVTLDLWFGDINELTSQLDDSLNQKVDAWFLDGFAPAK
NPDMWTQNLFNAMARLARPGGTLATFTSAGFVRRGLQDAGFTMQKRKGFG
RKREMLCGVMEQTLPLPCSAPWFNRTGSSKREAAIIGGGIASALLSLALL
RRGWQVTLYCADEAPALGASGNRQGALYPLLSKHDEALNRFFSNAFTFAR
RFYDQLPVKFDHDWCGVTQLGWDEKSQHKIAQMLSMDLPAELAVAVEANA
VEQITGVATNCSGITYPQGGWLCPAELTRNVLELAQQQGLQIYYQYQLQN
LSRKDDCWLLNFAGDQQATHSVVVLANGHQISRFSQTSTLPVYSVAGQVS
HIPTTPELAELKQVLCYDGYLTPQNPANQHHCIGASYHRGSEDTAYSEDD
QQQNRQRLIDCFPQAQWAKEVDVSDKEARCGVRCATRDHLPMVGNVPDYE
ATLVEYASLAEQKDEAVSAPVFDDLFMFAALGSRGLCSAPLCAEILAAQM
SDEPIPMDASTLAALNPNRLWVRKLLKG
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 chain3awi Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3awi Crystal structure of the bifunctional tRNA modification enzyme MnmC from Escherichia coli
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I270 G271 G272 G273 I274 A275 C294 A295 D296 A303 S304 N306 A310 Q431 L432 N461 Q464 Y504 G565 G616 S617 G619 L620
Binding residue
(residue number reindexed from 1)		I236 G237 G238 G239 I240 A241 C260 A261 D262 A269 S270 N272 A276 Q397 L398 N427 Q430 Y470 G531 G582 S583 G585 L586
Annotation score1
Enzymatic activity
Enzyme Commision number 1.5.-.-
2.1.1.61: tRNA 5-(aminomethyl)-2-thiouridylate-methyltransferase.
Gene Ontology
Molecular Function
GO:0004808 tRNA (5-methylaminomethyl-2-thiouridylate)(34)-methyltransferase activity
GO:0008168 methyltransferase activity
GO:0008757 S-adenosylmethionine-dependent methyltransferase activity
GO:0016491 oxidoreductase activity
GO:0016645 oxidoreductase activity, acting on the CH-NH group of donors
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0002097 tRNA wobble base modification
GO:0002098 tRNA wobble uridine modification
GO:0008033 tRNA processing
GO:0030488 tRNA methylation
GO:0032259 methylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3awi, PDBe:3awi, PDBj:3awi
PDBsum3awi
PubMed21574198
UniProtP77182|MNMC_ECOLI tRNA 5-methylaminomethyl-2-thiouridine biosynthesis bifunctional protein MnmC (Gene Name=mnmC)

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