Structure of PDB 1vh3 Chain B Binding Site BS01

Receptor Information
>1vh3 Chain B (length=246) Species: 727 (Haemophilus influenzae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFTVIIPARFARLPGKPLADIKGKPMIQHVFEKALQSGASRVIIATDNEN
VADVAKSFGAEVCMTSVNHNSGTERLAEVVEKLAIPDNEIIVNIQGDEPL
IPPVIVRQVADNLAKFNVNMASLAVKIHDAEELFNPNAVKVLTDKDGYVL
YFSRSVIPYDRDQFMNLQDVQKVQLSDAYLRHIGIYAYRAGFIKQYVQWA
PTQLENLEKLEQLRVLYNGERIHVELAKEVPAVGVDTAEDLEKVRA
Ligand information
Ligand IDCMK
InChIInChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1
InChIKeyYWWJKULNWGRYAS-UOVSKDHASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1[C@H]([C@H]([C@H](O[C@@]1(C(=O)O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](CO)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[C@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@H]2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[C]3(C[CH](O)[CH](O)[CH](O3)[CH](O)CO)C(O)=O)[CH](O)[CH]2O
ACDLabs 10.04O=C(O)C1(OC(C(O)CO)C(O)C(O)C1)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O
OpenEye OEToolkits 1.5.0C1C(C(C(OC1(C(=O)O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)C(CO)O)O)O
FormulaC17 H26 N3 O15 P
NameCYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO-PYRANOSONIC ACID;
CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID
ChEMBL
DrugBankDB04482
ZINCZINC000030725157
PDB chain1vh3 Chain B Residue 263 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1vh3 Structural analysis of a set of proteins resulting from a bacterial genomics project
Resolution2.7 Å
Binding residue
(original residue number in PDB)		P8 A9 R10 N73 S74 G75 R78 Q98 G99 D100 V142 R157 H185 Y189 L213 E214 Q215
Binding residue
(residue number reindexed from 1)		P7 A8 R9 N70 S71 G72 R75 Q95 G96 D97 V139 R154 H182 Y186 L210 E211 Q212
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.38: 3-deoxy-manno-octulosonate cytidylyltransferase.
Gene Ontology
Molecular Function
GO:0008690 3-deoxy-manno-octulosonate cytidylyltransferase activity
GO:0016779 nucleotidyltransferase activity
Biological Process
GO:0009103 lipopolysaccharide biosynthetic process
GO:0033468 CMP-keto-3-deoxy-D-manno-octulosonic acid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1vh3, PDBe:1vh3, PDBj:1vh3
PDBsum1vh3
PubMed16021622
UniProtP44490|KDSB_HAEIN 3-deoxy-manno-octulosonate cytidylyltransferase (Gene Name=kdsB)

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