Structure of PDB 3q2k Chain D Binding Site BS03

Receptor Information
>3q2k Chain D (length=343) Species: 257313 (Bordetella pertussis Tohama I) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DRKIRFGLVGCGRISKNHIGAIAQHGDRAELVEICDTNPEALQAAEAATG
ARPFSSLSDMLAQGNADALVLATPSGLHPWQAIEVAQAGRHVVSEKPMAT
RWEDGKRMVKACDEAGVRLFVVKQNRRNATLQLVKKAIEQGRFGRIYMVT
VNVFWTRPQEYYDAARWRGKWEWDGGAFMNQASHYVDLLDWLVGPVESVY
AYTATLARRIEAEDTGVAALRWRHGAMGSINVTMLTYPQNLEGSITILGE
KGTVRVGGVAVNRIDEWKFAEPHPDDDKIREANYETTSVYGFGHPLYYDN
VINCLRGDCEPETDGREGLQSLALLTAIYRSARDGVRIPLPLD
Ligand information
Ligand IDHP7
InChIInChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16-/m1/s1
InChIKeyDZOGQXKQLXAPND-HHKCBAECSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O
CACTVS 3.370CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O)C(O)=O
OpenEye OEToolkits 1.7.0CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O
ACDLabs 12.01O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(=O)O)C(O)C(O)C3NC(=O)C)O)O
CACTVS 3.370CC(=O)N[CH]1[CH](O)[CH](O)[CH](O[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)C(O)=O
FormulaC17 H25 N3 O18 P2
Name(2S,3S,4R,5R,6R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3,4-dihydroxy-oxane-2-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000024617040
PDB chain3q2k Chain M Residue 550 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3q2k Biochemical and Structural Characterization of WlbA from Bordetella pertussis and Chromobacterium violaceum: Enzymes Required for the Biosynthesis of 2,3-Diacetamido-2,3-dideoxy-d-mannuronic Acid.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		D284 R287
Binding residue
(residue number reindexed from 1)		D277 R280
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) K103 H191
Catalytic site (residue number reindexed from 1) K96 H184
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding

View graph for
Molecular Function
External links
PDB RCSB:3q2k, PDBe:3q2k, PDBj:3q2k
PDBsum3q2k
PubMed21241053
UniProtQ79H45

[Back to BioLiP]