Structure of PDB 8eip Chain C Binding Site BS01

Receptor Information

>8eip Chain C (length=364) Species: 62977 (Acinetobacter baylyi ADP1)

TSACENFLLPADQDGIQRQVTIFRYGQENSAPKAYLQAGLHADEFPGMLA
LKYLRDLLDEAARRNRIKGEIVIIPQANPIGLSQWKDGFLLGRFDHQTGT
NFNRDYPDLCQLTVEKLDGQLTENAEHNIDVIRKTMRSALSELKPEQAVD
VLRHKLISESCDADLVLDLHADNQAQCHMYTLTPLWPAMHDVAAEIDARA
VLLAEESGGHPFDEACSAPWMNLSRAFPDYPIPLACQSATFALGSNDEVD
LRLAQDQAEALFRILIRRGFIEDVHVGELPQLACEGTLLEAMQQLKAPCQ
GLIVYHNRLGDFVRSGDKVVSIVDPIGETVDILAHTDGVLFARHSQTYAY
PNKVIGKIAGKEPL

Ligand information

• Ligand ID: 7ID
• InChI: InChI=1S/C10H19N5O5/c11-5(8(17)18)4-7(16)15-6(9(19)20)2-1-3-14-10(12)13/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1
• InChIKey: QCGCETFHYOEVAI-WDSKDSINSA-N
• SMILES:
  CACTVS 3.385: N[CH](CC(=O)N[CH](CCCNC(N)=N)C(O)=O)C(O)=O
  OpenEye OEToolkits 2.0.7: [H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)N
  CACTVS 3.385: N[C@@H](CC(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C(O)=O
  OpenEye OEToolkits 2.0.7: C(CC(C(=O)O)NC(=O)CC(C(=O)O)N)CNC(=N)N
  ACDLabs 12.01: O=C(NC(CCCNC(=N)N)C(=O)O)CC(N)C(=O)O
• Formula: C10 H19 N5 O5
• Name: (2~{S})-4-[[(2~{S})-5-[[azanyl($l^{4}-azanylidene)methyl]amino]-1-$l^{1}-oxidanyl-1-oxidanylidene-pentan-2-yl]amino]-2-$l^{2}-azanyl-4-oxidanylidene-butanoic acid
• ZINC: ZINC000050026817
• PDB chain: 8eip Chain C Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8eip Discovery of cyanophycin dipeptide hydrolase enzymes suggests widespread utility of the natural biopolymer cyanophycin.
• Resolution: 2.24 Å
• Binding residue (original residue number in PDB): H50 E53 R102 N112 H179 A180 D181 Y189 S216 D222 T249
• Binding residue (residue number reindexed from 1): H41 E44 R93 N103 H170 A171 D172 Y180 S207 D213 T240
• Annotation score: 1

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0016788 hydrolase activity, acting on ester bonds
• GO:0046872 metal ion binding

External links

• PDB: RCSB:8eip, PDBe:8eip, PDBj:8eip
• PDBsum: 8eip
• PubMed: 36800389
• UniProt: Q6FCQ4