Structure of PDB 3mtw Chain A Binding Site BS03

Receptor Information
>3mtw Chain A (length=403) Species: 155892 (Caulobacter vibrioides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEIKAVSAARLLDVASGKYVDNPLVIVTDGRITSIGKKGDAVPAGATAVD
LPGVTLLPGLIDMHVHLDSLAEVGGYNSLEYSDRFWSVVQTANAKKTLEA
GFTTVRNVGAADYDDVGLREAIDAGYVPGPRIVTAAISFGATGGHCDSTF
FPPSMDQKNPFNSDSPDEARKAVRTLKKYGAQVIKICATGGVFSRGNEPG
QQQLTYEEMKAVVDEAHMAGIKVAAHAHGASGIREAVRAGVDTIEHASLV
DDEGIKLAVQKGAYFSMDIYNTDYTQAEGKKNGVLEDNLRKDRDIGELQR
ENFRKALKAGVKMVYGTDAGIYPHGDNAKQFAVMVRYGATPLQAIQSATL
TAAEALGRSKDVGQVAVGRYGDMIAVAGDPLADVTTLEKPVFVMKGGAVV
KAP
Ligand information
Ligand IDM3R
InChIInChI=1S/C7H17N4O4P/c1-16(14,15)11-5(6(12)13)3-2-4-10-7(8)9/h5H,2-4H2,1H3,(H,12,13)(H4,8,9,10)(H2,11,14,15)/t5-/m0/s1
InChIKeyBJBJPERGZRNAQZ-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=C(N)NCCCC(C(=O)O)NP(=O)(C)O
CACTVS 3.341C[P@](O)(=O)N[C@@H](CCCNC(N)=N)C(O)=O
CACTVS 3.341C[P](O)(=O)N[CH](CCCNC(N)=N)C(O)=O
ACDLabs 10.04O=P(O)(NC(C(=O)O)CCCNC(=[N@H])N)C
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/NCCC[C@@H](C(=O)O)N[P@@](=O)(C)O
FormulaC7 H17 N4 O4 P
NameMethyl phosphonated L-Arginine;
(2S)-5-carbamimidamido-2-[(hydroxy-methyl-phosphoryl)amino]pentanoic acid
ChEMBL
DrugBank
ZINCZINC000058639145
PDB chain3mtw Chain A Residue 430 [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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PDB3mtw Functional Identification and Structure Determination of Two Novel Prolidases from cog1228 in the Amidohydrolase Superfamily
Resolution1.7 Å
Binding residue
(original residue number in PDB)		H171 K211 V218 F219 H252 H272 D294 N297 D318 I321 Q325 D344
Binding residue
(residue number reindexed from 1)		H145 K185 V192 F193 H226 H246 D268 N271 D292 I295 Q299 D318
Annotation score1
Binding affinityMOAD: Ki=92nM
PDBbind-CN: -logKd/Ki=7.04,Ki=92nM
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
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3mtw, PDBe:3mtw, PDBj:3mtw
PDBsum3mtw
PubMed20604542
UniProtQ9A4Z9

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