Structure of PDB 3any Chain C Binding Site BS02

Receptor Information
>3any Chain C (length=453) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKLKTTLFGNVYQFKDVKEVLAKANELRSGDVLAGVAAASSQERVAAKQV
LSEMTVADIRNNPVIAYEDDCVTRLIQDDVNETAYNQIKNWSISELREYV
LSDETSVDDIAFTRKGLTSEVVAAVAKICSNADLIYGAKKMPVIKKANTT
IGIPGTFSARLQPNDTRDDVQSIAAQIYEGLSFGVGDAVIGVNPVTDDVE
NLSRVLDTIYGVIDKFNIPTQGCVLAHVTTQIEAIRRGAPGGLIFQSICG
SEKGLKEFGVELAMLDEARAVGAEFNRIAGENCLYFETGQGSALSAGANF
GADQVTMEARNYGLARHYDPFIVNTVVGFIGPEYLYNDRQIIRAGLEDHF
MGKLSGISMGCDCCYTNHADADQNLNENLMILLATAGCNYIMGMPLGDDI
MLNYQTTAFHDTATVRQLLNLRPSPEFERWLESMGIMANGRLTKRAGDPS
LFF
Ligand information
Ligand IDB12
InChIInChI=1S/C62H90N13O14P.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;/h20-21,23,28,31,34-37,41,52-53,56-57,72,76,84H,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);/q;+2/b42-23-,50-32-,55-33-;/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1
InChIKeyLKVIQTCSMMVGFU-DWSMJLPVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=[N]6[Co+2]89[N]5=C4C(=C1[NH]8C(=CC2=[N]9C(=C7C)C(C2CCC(=O)N)(C)CC(=O)N)C(C1CCC(=O)N)(C)C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
CACTVS 3.370[Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N|2[C](C)([CH]8N|3=C(C(=C4[CH](CCC(N)=O)C5(C)C)C)[C](C)(CCC(=O)NC[CH](C)O[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(C)c(C)cc%10%11)[CH]8CC(N)=O)[C](C)(CC(N)=O)[CH]7CCC(N)=O)[C](C)(CC(N)=O)[CH]6CCC(N)=O
CACTVS 3.370[Co++]|1|2|3|N4C5=CC6=N|1C(=C(C)C7=N|2[C@@](C)([C@@H]8N|3=C(C(=C4[C@@H](CCC(N)=O)C5(C)C)C)[C@](C)(CCC(=O)NC[C@@H](C)O[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11cc(C)c(C)cc%10%11)[C@H]8CC(N)=O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O
FormulaC62 H89 Co N13 O14 P
NameCOBALAMIN
ChEMBL
DrugBank
ZINC
PDB chain3any Chain D Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3any How coenzyme B12-dependent ethanolamine ammonia-lyase deals with both enantiomers of 2-amino-1-propanol as substrates: structure-based rationalization.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		A226 Q246 S247 E257 F258 I330 M401 L402
Binding residue
(residue number reindexed from 1)		A226 Q246 S247 E257 F258 I330 M401 L402
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:0005829 cytosol
GO:0009350 ethanolamine ammonia-lyase complex
GO:0031469 bacterial microcompartment
GO:0031471 ethanolamine degradation polyhedral organelle

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3any, PDBe:3any, PDBj:3any
PDBsum3any
PubMed21142024
UniProtP0AEJ6|EUTB_ECOLI Ethanolamine ammonia-lyase large subunit (Gene Name=eutB)

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