Structure of PDB 8ph0 Chain A Binding Site BS03

Receptor Information
>8ph0 Chain A (length=232) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDE
LLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAA
GVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAH
STDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKH
YPEAEVVIPGHGLPGGLDLLQHTANVVKAHKN
Ligand information
Ligand IDYVO
InChIInChI=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
InChIKeyDKNKWPRCQALROS-SYMLIENRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc6NC(=O)Cc6c5
OpenEye OEToolkits 2.0.7CC(c1cccc2c1[nH]c(c2c3ccc4c(c3)CC(=O)N4)C(=O)O)N5CC6(CC(C6)CN)OC5=O
OpenEye OEToolkits 2.0.7C[C@@H](c1cccc2c1[nH]c(c2c3ccc4c(c3)CC(=O)N4)C(=O)O)N5CC6(CC(C6)CN)OC5=O
CACTVS 3.385C[C@H](N1C[C@@]2(C[C@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5ccc6NC(=O)Cc6c5
FormulaC26 H26 N4 O5
Name7-[(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 chain8ph0 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8ph0 Crystal structure of the metallo-beta-lactamase VIM1 with 3637
Resolution1.36 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 score1
External links