Structure of PDB 6hr9 Chain A Binding Site BS02

Receptor Information
>6hr9 Chain A (length=491) Species: 208964 (Pseudomonas aeruginosa PAO1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVRHIAIPAHRGLITDRNGEPLAVSTPVTTLWANPKELMTAKERWPQLAA
ALGQDTKLFADRIEQNAEREFIYLVRGLTPEQGEGVIALKVPGVYSIEEF
RRFYPAGEVVAHAVGFTDVDDRGREGIELAFDEWLAGVPGKRQVLKDRRG
RVIKDVQVTKNAKPGKTLALSIDLRLQYLAHRELRNALLENGAKAGSLVI
MDVKTGEILAMTNQPTYNPNNRRNLQPAAMRNRAMIDVFEPGSTVKPFSM
SAALASGRWKPSDIVDVYPGTLQIGRYTIRDVSRNSRQLDLTGILIKSSN
VGISKIAFDIGAESIYSVMQQVGLGQDTGLGFPGERVGNLPNHRKWPKAE
TATLAYGAGLSVTAIQLAHAYAALANDGKSVPLSMTRVDRVPDGVQVISP
EVASTVQGMLQQVVEAQGGVAQVPGYHAAGKSGTAAYRSLFAGFAPATDP
RIAMVVVIDEPSKAGLVSAPVFSKVMAGALRLMNVPPDNLP
Ligand information
Ligand IDNEF
InChIInChI=1S/C21H18N4O9S2/c26-16(9-14-2-1-7-35-14)22-18(21(29)30)19-23-17(20(27)28)12(10-36-19)4-3-11-5-6-13(24(31)32)8-15(11)25(33)34/h1-8,18-19,23H,9-10H2,(H,22,26)(H,27,28)(H,29,30)/b4-3+/t18-,19+/m0/s1
InChIKeyPYBZXZZHQKFSGC-CZHQAMEJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)[CH](NC(=O)Cc1sccc1)[CH]2NC(=C(CS2)C=Cc3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(sc1)CC(=O)NC(C2NC(=C(CS2)C=Cc3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7c1cc(sc1)CC(=O)N[C@@H]([C@@H]2NC(=C(CS2)/C=C/c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-])C(=O)O)C(=O)O
CACTVS 3.385OC(=O)[C@@H](NC(=O)Cc1sccc1)[C@@H]2NC(=C(CS2)\C=C\c3ccc(cc3[N+]([O-])=O)[N+]([O-])=O)C(O)=O
FormulaC21 H18 N4 O9 S2
NameNitrocefin - open form;
(2R)-5-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-[(1R)-2-oxidanyl-2-oxidanylidene-1-(2-thiophen-2-ylethanoylamino)ethyl]-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6hr9 Chain A Residue 1202 [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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PDB6hr9 Nitrocefin acylation of both catalytic serines of penicillin-binding protein 3 from P. aeruginosa
Resolution1.99 Å
Binding residue
(original residue number in PDB)		L346 I347 S349 V464 V465 Q468 G469 G470 V471 A474 Q475 K484 S485 G535 L536
Binding residue
(residue number reindexed from 1)		L295 I296 S298 V413 V414 Q417 G418 G419 V420 A421 Q422 K431 S432 G465 L466
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase.
Gene Ontology
Molecular Function
GO:0004180 carboxypeptidase activity
GO:0008658 penicillin binding
GO:0008955 peptidoglycan glycosyltransferase activity
GO:0009002 serine-type D-Ala-D-Ala carboxypeptidase activity
Biological Process
GO:0000917 division septum assembly
GO:0006508 proteolysis
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0043093 FtsZ-dependent cytokinesis
GO:0051301 cell division
GO:0071555 cell wall organization
Cellular Component
GO:0005886 plasma membrane

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6hr9, PDBe:6hr9, PDBj:6hr9
PDBsum6hr9
PubMed
UniProtG3XD46|FTSI_PSEAE Peptidoglycan D,D-transpeptidase FtsI (Gene Name=ftsI)

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