Structure of PDB 3fv7 Chain A Binding Site BS01

Receptor Information
>3fv7 Chain A (length=244) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HISSQQHEKAIKSYFDEAQTQGVIIIKEGKNLSTYGNALARANKEYVPAS
TFKMLNALIGLENHKATTNEIFKWDGKKRTYPMWEKDMTLGEAMALSAVP
VYQELARRTGLELMQKEVKRVNFGNTNIGTQVDNFWLVGPLKITPVQEVN
FADDLAHNRLPFKLETQEEVKKMLLIKEVNGSKIYAKSGWGMGVTPQVGW
LTGWVEQANGKKIPFSLNLEMKEGMSGSIRNEITYKSLENLGII
Ligand information
Ligand IDMXS
InChIInChI=1S/C16H19N3O7S/c1-16(2,27(24)25)12(14(21)22)18-13-9(8-20)6-11-7-10(4-5-19(11)13)17-15(23)26-3/h4-8,12,18H,1-3H3,(H,17,23)(H,21,22)(H,24,25)/t12-/m0/s1
InChIKeyNSEWARQIMLZRTO-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COC(=O)Nc1ccn2c(N[CH](C(O)=O)C(C)(C)[S](O)=O)c(C=O)cc2c1
CACTVS 3.341COC(=O)Nc1ccn2c(N[C@@H](C(O)=O)C(C)(C)[S@@](O)=O)c(C=O)cc2c1
ACDLabs 10.04O=C(O)C(Nc2c(cc1cc(ccn12)NC(=O)OC)C=O)C(S(=O)O)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C(C(=O)O)Nc1c(cc2n1ccc(c2)NC(=O)OC)C=O)S(=O)O
OpenEye OEToolkits 1.5.0CC(C)([C@H](C(=O)O)Nc1c(cc2n1ccc(c2)NC(=O)OC)C=O)[S@](=O)O
FormulaC16 H19 N3 O7 S
Name(2S)-2-[[2-methanoyl-7-(methoxycarbonylamino)indolizin-3-yl]amino]-3-methyl-3-sulfino-butanoic acid
ChEMBL
DrugBank
ZINCZINC000058650899
PDB chain3fv7 Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fv7 Design, synthesis, and crystal structures of 6-alkylidene-2'-substituted penicillanic acid sulfones as potent inhibitors of Acinetobacter baumannii OXA-24 carbapenemase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		S81 Y112 W115 S128 V130 S219 G220 W221 R261
Binding residue
(residue number reindexed from 1)		S50 Y81 W84 S97 V99 S188 G189 W190 R230
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.64,Ki=2.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) S81 K84 S128 Y133 W167 W221
Catalytic site (residue number reindexed from 1) S50 K53 S97 Y102 W136 W190
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008658 penicillin binding
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0071555 cell wall organization

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3fv7, PDBe:3fv7, PDBj:3fv7
PDBsum3fv7
PubMed20822105
UniProtQ8RLA6

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