Structure of PDB 4jmd Chain B Binding Site BS01

Receptor Information
>4jmd Chain B (length=262) Species: 1912 (Streptomyces hygroscopicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PGSAGPVGYSLPLSPTGESAMLTPPPWHFSGEVVMVDYRVDPDAARRFLP
PGLEPGADPGAAAAVFATWQWCSQDGAELTDPGRCQFGEFLILLSCEFEG
RPMARCPYAWVDQAVPMMRGWVQGMPKQFGVIHQSRPVTVGKAGSRLAPG
GRFDGALSVHGRRVVEASVTVDRSTDQPPALHDVPLAHTLVFPEWVPPRP
RLVASEVSDVEFSPIWTGSGDLTFFDGLGDDFGALAPLEVGSGHVFSYGE
TLHGGRLLSDYS
Ligand information
Ligand ID4IC
InChIInChI=1S/C7H8N2O2/c10-7(11)3-1-2-6-4-8-5-9-6/h1-2,4-5H,3H2,(H,8,9)(H,10,11)/b2-1+
InChIKeyKGQDUHSSIRUHKI-OWOJBTEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)CC=Cc1c[nH]cn1
CACTVS 3.370OC(=O)C\C=C\c1c[nH]cn1
ACDLabs 12.01O=C(O)C/C=C/c1ncnc1
OpenEye OEToolkits 1.7.6c1c(nc[nH]1)/C=C/CC(=O)O
OpenEye OEToolkits 1.7.6c1c(nc[nH]1)C=CCC(=O)O
FormulaC7 H8 N2 O2
Name(3E)-4-(1H-imidazol-4-yl)but-3-enoic acid
ChEMBL
DrugBank
ZINC
PDB chain4jmd Chain B Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jmd Structural and Functional Characterization of MppR, an Enduracididine Biosynthetic Enzyme from Streptomyces hygroscopicus: Functional Diversity in the Acetoacetate Decarboxylase-like Superfamily.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		F58 F116 E118 P145 R148 K156 E283
Binding residue
(residue number reindexed from 1)		F29 F87 E89 P116 R119 K127 E250
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:4jmd, PDBe:4jmd, PDBj:4jmd
PDBsum4jmd
PubMed23758195
UniProtQ643B8

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