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Receptor Information

>5ysr 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 ID

B12

InChI

InChI=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

InChIKey

LKVIQTCSMMVGFU-DWSMJLPVSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1cc2c(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

Formula

C62 H89 Co N13 O14 P

Name

COBALAMIN

ChEMBL

DrugBank

ZINC

PDB chain

5ysr Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5ysr Direct Participation of a Peripheral Side Chain of a Corrin Ring in Coenzyme B12Catalysis.
Resolution	2.05 Å
Binding residue (original residue number in PDB)	L169 R206 V207 K208 E228 R229 Y241 E253 R256 C258 S260 N261
Binding residue (residue number reindexed from 1)	L126 R163 V164 K165 E185 R186 Y198 E210 R213 C215 S217 N218
Annotation score	1

Enzyme Commision number

4.3.1.7: ethanolamine ammonia-lyase.

	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

PDB	RCSB:5ysr, PDBe:5ysr, PDBj:5ysr
PDBsum	5ysr
PubMed	29797764
UniProt	P19636\|EUTC_ECOLI Ethanolamine ammonia-lyase small subunit (Gene Name=eutC)

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Structure of PDB 5ysr Chain B Binding Site BS01