Structure of PDB 8ihs Chain E Binding Site BS03

Receptor Information
>8ihs Chain E (length=399) Species: 128780 (Stenotrophomonas acidaminiphila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVAVQCGRLFDARSGQLKGPHTLLVADGRIRQVLPGARVVDLGDKVCLPG
WTDLHVHLGSQSSPQSYSEDFRLDPVDHAFRAVGYAEKTLMAGFTSVRDL
GGEVSPHLRDAINQGLVRGPRIFAAGKSIATTGGHADPTNGWNERLAHLV
GAPGPAEGVVNSVDEARQAVRQRYKEGSDLIKITATGGVLSYARSGDAPQ
FTVDEIKAVVDTARDYGFRVAAHAHGTEGMKRAVQAGVTSIEHGTYMDDE
VMRLMKQHGTWYVPTFYAGRFVTEKAAIDGYFPEVVRPKAARIGALISQT
AAKAYRNGVRIAFGTNQGVGPHGDNAREFVYMVEAGIPAAYALQAATVHA
AQVLGVDDQGVLEPGKRADVIALAGNPLEDINAVLDVRFVMKDGVIYKQ
Ligand information
Ligand ID97U
InChIInChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
InChIKeyRWQKHEORZBHNRI-BMIGLBTASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1Cc2c(cc(c(c2C(=O)O1)O)C(=O)NC(Cc3ccccc3)C(=O)O)Cl
CACTVS 3.385C[C@@H]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[C@@H](Cc3ccccc3)C(O)=O
CACTVS 3.385C[CH]1Cc2c(Cl)cc(c(O)c2C(=O)O1)C(=O)N[CH](Cc3ccccc3)C(O)=O
OpenEye OEToolkits 2.0.7C[C@@H]1Cc2c(cc(c(c2C(=O)O1)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)Cl
FormulaC20 H18 Cl N O6
Name(2~{S})-2-[[(3~{R})-5-chloranyl-3-methyl-8-oxidanyl-1-oxidanylidene-3,4-dihydroisochromen-7-yl]carbonylamino]-3-phenyl-propanoic acid
ChEMBLCHEMBL589366
DrugBank
ZINCZINC000003861782
PDB chain8ihs Chain E Residue 503 [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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PDB8ihs Cryo-EM structure and rational engineering of a superefficient ochratoxin A-detoxifying amidohydrolase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H85 K210 V217 L218 H251 H253 H271 N344
Binding residue
(residue number reindexed from 1)		H57 K182 V189 L190 H223 H225 H243 N316
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0016810 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds

View graph for
Molecular Function
External links
PDB RCSB:8ihs, PDBe:8ihs, PDBj:8ihs
PDBsum8ihs
PubMed37331057
UniProtA0A0S1B1B6

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