Structure of PDB 7ajo Chain A Binding Site BS01

Receptor Information
>7ajo Chain A (length=492) Species: 666 (Vibrio cholerae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFVELGWIDSTSPVNEQITNPALVEQIYHSNNDQLLWSDLATANHFEAQL
EVIHRASFSPLFSRQLFALKSYRQQDRWHEYDVLATDTLLQYLSYAEQAP
KVGIAWFFEGQLDQPLAPPSEEAQLALHMAIGNQSLARLMDEYTPQDPAY
QQLLQAYQSLSSIEFNEVALYEQMERLKRPGDPLSHREALVQRLALVNLD
TTSILNDVAYYDASLEKPIKQFQKMHGLQTDGVIGPQTMKWLNTSVTERL
ALLALNAERIRLWPTQQDSMIVVNVPGFDMKYWDAGREVFESKVVVGKTT
RPTPVMNTKLDSLIINPTWNVPHKIMVEDILPMVKRDSEYLANHHMEIIR
GWSDPEVIDPALIDWEAVEPETFPYRLRQQAGVQNALGTYKFNTPNSRAI
YLHDTPSKHLFNNASRAFSSGCIRVENAEKFAQTLLANQGITLDDFPVST
QAIALKKRIPVHIIYQTVWYEEGVLHYRDDIYHYDALALGNG
Ligand information
Ligand IDS2K
InChIInChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7+,8-/m0/s1
InChIKeyQIFGMZZTJRULMA-RNJXMRFFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385N[CH](CCC[CH](NC(=O)CC[CH](N)C(O)=O)C(O)=O)C(O)=O
CACTVS 3.385N[C@@H](CCC[C@H](NC(=O)CC[C@@H](N)C(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7C(CC(C(=O)O)N)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
OpenEye OEToolkits 2.0.7C(C[C@@H](C(=O)O)N)C[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N
FormulaC12 H21 N3 O7
Name(2~{S},6~{S})-2-azanyl-6-[[(4~{R})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]heptanedioic acid
ChEMBL
DrugBank
ZINCZINC000027077082
PDB chain7ajo Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ajo The X-ray Structure of L,D-transpeptidase LdtA from Vibrio cholerae in complex with the cross-linking reaction intermediate
Resolution1.85 Å
Binding residue
(original residue number in PDB)		W341 P344 H425 S441 S442 C444 R446
Binding residue
(residue number reindexed from 1)		W319 P322 H403 S419 S420 C422 R424
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003674 molecular_function
GO:0004180 carboxypeptidase activity
GO:0016740 transferase activity
Biological Process
GO:0000270 peptidoglycan metabolic process
GO:0008150 biological_process
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005575 cellular_component

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7ajo, PDBe:7ajo, PDBj:7ajo
PDBsum7ajo
PubMed
UniProtQ9KSI8

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