Structure of PDB 8ph0 Chain A Binding Site BS03
Receptor Information
>8ph0 Chain A (length=232) Species:
287
(Pseudomonas aeruginosa) [
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SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN
Ligand information
Ligand ID
YVO
InChI
InChI=1S/C26H26N4O5/c1-13(30-12-26(35-25(30)34)9-14(10-26)11-27)17-3-2-4-18-21(23(24(32)33)29-22(17)18)15-5-6-19-16(7-15)8-20(31)28-19/h2-7,13-14,29H,8-12,27H2,1H3,(H,28,31)(H,32,33)/t13-,14-,26-/m0/s1
InChIKey
DKNKWPRCQALROS-SYMLIENRSA-N
SMILES
Software
SMILES
CACTVS 3.385
C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc6NC(=O)Cc6c5
OpenEye OEToolkits 2.0.7
CC(c1cccc2c1[nH]c(c2c3ccc4c(c3)CC(=O)N4)C(=O)O)N5CC6(CC(C6)CN)OC5=O
OpenEye OEToolkits 2.0.7
C[C@@H](c1cccc2c1[nH]c(c2c3ccc4c(c3)CC(=O)N4)C(=O)O)N5CC6(CC(C6)CN)OC5=O
CACTVS 3.385
C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc6NC(=O)Cc6c5
Formula
C26 H26 N4 O5
Name
7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-(2-oxidanylidene-1,3-dihydroindol-5-yl)-1~{H}-indole-2-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain
8ph0 Chain A Residue 303 [
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Receptor-Ligand Complex Structure
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PDB
8ph0
Crystal structure of the metallo-beta-lactamase VIM1 with 3637
Resolution
1.36 Å
Binding residue
(original residue number in PDB)
F62 Y67 W87 H116 H179 C198 G209 N210 H240
Binding residue
(residue number reindexed from 1)
F33 Y38 W58 H87 H150 C169 G180 N181 H211
Annotation score
1
External links
PDB
RCSB:8ph0
,
PDBe:8ph0
,
PDBj:8ph0
PDBsum
8ph0
PubMed
UniProt
Q9XAY4
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