Structure of PDB 1hvb Chain A Binding Site BS01

Receptor Information
>1hvb Chain A (length=346) Species: 31952 (Streptomyces sp. R61) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLPAPDDTGLQAVLHTALSQGAPGAMVRVDDNGTIHQLSEGVADRATGRA
ITTTDRFRVGSVTKSFSAVVLLQLVDEGKLDLDASVNTYLPGLLPDDRIT
VRQVMSHRSGLYDYTNDMFAQTVPGFESVRNKVFSYQDLITLSLKHGVTN
APGAAYSYSNTNFVVAGMLIEKLTGHSVATEYQNRIFTPLNLTDTFYVHP
DTVIPGTHANGYLTPDEAGGALVDSTEQTVSWAQSAGAVISSTQDLDTFF
SALMSGQLMSAAQLAQMQQWTTVNSTQGYGLGLRRRDLSCGISVYGHTGT
VQGYYTYAFASKDGKRSVTALANTSNNVNVLNTMARTLESAFCGKP
Ligand information
Ligand IDCEH
InChIInChI=1S/C32H42N6O13S/c1-15(26(42)34-16(2)29(44)45)33-27(43)20(36-22(40)12-11-21(30(46)47)35-17(3)39)10-9-19-14-52-28(38-24(19)31(48)49)25(32(50)51)37-23(41)13-18-7-5-4-6-8-18/h4-8,15-16,20-21,25,28,38H,9-14H2,1-3H3,(H,33,43)(H,34,42)(H,35,39)(H,36,40)(H,37,41)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/t15-,16-,20+,21-,25+,28-/m1/s1
InChIKeyPEUIVMLYMKXUBF-PULJXETJSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](NC(=O)[CH](C)NC(=O)[CH](CCC1=C(N[CH](SC1)[CH](NC(=O)Cc2ccccc2)C(O)=O)C(O)=O)NC(=O)CC[CH](NC(C)=O)C(O)=O)C(O)=O
CACTVS 3.341C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC1=C(N[C@H](SC1)[C@H](NC(=O)Cc2ccccc2)C(O)=O)C(O)=O)NC(=O)CC[C@@H](NC(C)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)NC(C)C(=O)O)NC(=O)C(CCC1=C(NC(SC1)C(C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)C
OpenEye OEToolkits 1.5.0C[C@H](C(=O)N[C@H](C)C(=O)O)NC(=O)[C@H](CCC1=C(N[C@H](SC1)[C@@H](C(=O)O)NC(=O)Cc2ccccc2)C(=O)O)NC(=O)CC[C@H](C(=O)O)NC(=O)C
ACDLabs 10.04O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)CCC(C(=O)O)NC(=O)C)CCC1=C(NC(SC1)C(NC(=O)Cc2ccccc2)C(=O)O)C(=O)O)C)C
FormulaC32 H42 N6 O13 S
Name5-{3-(S)-(4-(R)-ACETYLAMINO-4-CARBOXY-BUTYRYLAMINO)-3-[1-(R)-(1-(R)-CARBOXY-ETHYLCARBAMOYL)-ETHYLCARBAMOYL]-PROPYL}-2-( CARBOXY-PHENYLACETYLAMINO-METHYL)-3,6-DIHYDRO-2H-[1,3]THIAZINE-4-CARBOXYLIC ACID;
CEPHALOSPORIN ANALOG
ChEMBL
DrugBankDB02136
ZINCZINC000150342633
PDB chain1hvb Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1hvb A 1.2-A snapshot of the final step of bacterial cell wall biosynthesis.
Resolution1.17 Å
Binding residue
(original residue number in PDB)		S62 F120 Y159 N161 W233 N275 T299 G300 T301 Y306 N327
Binding residue
(residue number reindexed from 1)		S61 F119 Y158 N160 W232 N274 T298 G299 T300 Y305 N326
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S62 K65 D114 T116 V130 Y159 N161 V165 T227 H298 G304
Catalytic site (residue number reindexed from 1) S61 K64 D113 T115 V129 Y158 N160 V164 T226 H297 G303
Enzyme Commision number 3.4.16.4: serine-type D-Ala-D-Ala carboxypeptidase.
Gene Ontology
Molecular Function
GO:0004180 carboxypeptidase activity
GO:0009002 serine-type D-Ala-D-Ala carboxypeptidase activity
Biological Process
GO:0006508 proteolysis
GO:0008360 regulation of cell shape
GO:0009252 peptidoglycan biosynthetic process
GO:0071555 cell wall organization
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1hvb, PDBe:1hvb, PDBj:1hvb
PDBsum1hvb
PubMed11171967
UniProtP15555|DAC_STRSR D-alanyl-D-alanine carboxypeptidase

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