Structure of PDB 1jt1 Chain A Binding Site BS03

Receptor Information
>1jt1 Chain A (length=262) Species: 464 (Fluoribacter gormanii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIK
ASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVI
LSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTR
GCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIK
VLESMRCDIFLGSHAGMFDLKNKYVLLSKGQNNPFVDPTGCKNYIEQKAN
DFYTELKKQETG
Ligand information
Ligand IDMCO
InChIInChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m1/s1
InChIKeyFAKRSMQSSFJEIM-RNFRBKRXSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C1N(C(=O)C(C)CS)CCC1
CACTVS 3.385C[CH](CS)C(=O)N1CCC[CH]1C(O)=O
CACTVS 3.385C[C@H](CS)C(=O)N1CCC[C@@H]1C(O)=O
OpenEye OEToolkits 1.7.5CC(CS)C(=O)N1CCCC1C(=O)O
OpenEye OEToolkits 1.7.5C[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)O
FormulaC9 H15 N O3 S
Name1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID
ChEMBLCHEMBL434965
DrugBank
ZINCZINC000000020226
PDB chain1jt1 Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1jt1 Three-dimensional Structure of FEZ-1, a Monomeric Subclass B3 Metallo-[beta]-lactamase from Fluoribacter gormanii, in Native Form and in Complex with -Captopril
Resolution1.78 Å
Binding residue
(original residue number in PDB)		S221 G223 M266 Y293 K297 D300
Binding residue
(residue number reindexed from 1)		S173 G175 M217 Y244 K248 D251
Annotation score1
Binding affinityMOAD: Ki=400uM
PDBbind-CN: -logKd/Ki=3.40,Ki=400uM
Enzymatic activity
Catalytic site (original residue number in PDB) H116 H118 D120 H121 H196 Y228 H263
Catalytic site (residue number reindexed from 1) H70 H72 D74 H75 H148 Y180 H214
Enzyme Commision number 3.5.2.6: beta-lactamase.
External links