Structure of PDB 3abs Chain B Binding Site BS01

Receptor Information
>3abs Chain B (length=252) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALDLGSAEAKAWIGVENPHRADVLTELRRSTVARVCTGRAGPRPRTQALL
RFLADHSRSKDTVLKEVPEEWVKAQGLLEVRSEISDKNLYLTRPDMGRRL
CAEAVEALKAQCVANPDVQVVISDGLSTDAITVNYEEILPPLMAGLKQAG
LKVGTPFFVRYGRVKIEDQIGEILGAKVVILLVGERPGLGQSESLSCYAV
YSPRMATTVEADRTCISNIHQGGTPPVEAAAVIVDLAKRMLEQKASGINM
TR
Ligand information
Ligand IDCOY
InChIInChI=1S/C62H92N13O14P.C10H14N5.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)15;/h20-21,23,28,31,34-37,41-42,52-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);6-7H,1-5H2,(H2,11,12,13);/q-4;;+5/b38-23-,50-32-,51-33-;;/t31-,34-,35-,36-,37+,41-,42+,52-,53-,54+,55+,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKeyKWGNLVVAVJCVFN-OGKXECBZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O[P@@](=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C7=C([C@H]8[C@@]([C@@H](C9=CC1C([C@@H](C2=C(C4[N-]5[Co+2](N89)(N12)(N76)CCCCCn1cnc2c1ncnc2N)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
CACTVS 3.385C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N-][CH]1C(=C3[CH](CCC(N)=O)C(C)(C)[CH]4C=C5[CH](CCC(N)=O)[C](C)(CC(N)=O)[CH]6[N]5[Co++](CCCCCn7cnc8c(N)ncnc78)([N]34)[N]9C(=C6C)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]29C)C)O[P](O)(=O)O[CH]%10[CH](O)[CH](O[CH]%10CO)n%11cnc%12cc(C)c(C)cc%11%12
OpenEye OEToolkits 2.0.7Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8C(C(C9=CC1C(C(C2=C(C4[N-]5[Co+2](N12)(N89)(N76)CCCCCn1cnc2c1ncnc2N)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
CACTVS 3.385C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N-][C@H]1C(=C3[C@@H](CCC(N)=O)C(C)(C)[C@@H]4C=C5[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@H]6[N@@]5[Co++](CCCCCn7cnc8c(N)ncnc78)([N@@]34)[N@@]9C(=C6C)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10CO)n%11cnc%12cc(C)c(C)cc%11%12
FormulaC72 H106 Co N18 O14 P
NameCO-(ADENIN-9-YL-PENTYL)-COBALAMIN
ChEMBL
DrugBank
ZINC
PDB chain3abs Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3abs Crystal structures of ethanolamine ammonia-lyase complexed with coenzyme B12 analogs and substrates.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		R141 R206 V207 E228 R229 Y241 E253 R256 C258 S260
Binding residue
(residue number reindexed from 1)		R98 R163 V164 E185 R186 Y198 E210 R213 C215 S217
Annotation score1
Enzymatic activity
Enzyme Commision number 4.3.1.7: ethanolamine ammonia-lyase.
Gene Ontology
Molecular Function
GO:0008851 ethanolamine ammonia-lyase activity
GO:0016829 lyase activity
GO:0031419 cobalamin binding
Biological Process
GO:0006520 amino acid metabolic process
GO:0046336 ethanolamine catabolic process
Cellular Component
GO:0009350 ethanolamine ammonia-lyase complex
GO:0031469 bacterial microcompartment
GO:0031471 ethanolamine degradation polyhedral organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3abs, PDBe:3abs, PDBj:3abs
PDBsum3abs
PubMed20519496
UniProtP19636|EUTC_ECOLI Ethanolamine ammonia-lyase small subunit (Gene Name=eutC)

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