Structure of PDB 2z86 Chain D Binding Site BS02

Receptor Information
>2z86 Chain D (length=594) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AVIDIDAATKIMCSNAKAISLNEVEKNEIISKYREITAKKSERAELKEVE
PIPLDWPSDLTLPPLPESTNDYVWAGKRKELIIDGLSIVIPTYNRAKILA
ITLACLCNQKTIYDYEVIVADDGSKENIEEIVREFESLLNIKYVRQKDYG
YQLCAVRNLGLRAAKYNYVAILDCDMAPNPLWVQSYMELLAVDDNVALIG
PRKYIDTSKHTYLDFLSQKSLINEIPEIITNNQVAGKVEQNKSVDWRIEH
FKNTDNLRLCNTPFRFFSGGNVAFAKKWLFRAGWFDEEFTHWGGEDNEFG
YRLYREGCYFRSVEGAMAYHQEPPGTVQLLQQKVPYFYRKKEKIESATLK
RVPLVSIYIPAYNCSKYIVRCVESALNQTITDLEVCICDDGSTDDTLRIL
QEHYANHPRVRFISQKNKGIGSASNTAVRLCRGFYIGQLDSDDFLEPDAV
ELCLDEFRKDLSLACVYTTNRNIDREGNLISNGYNWPIYSREKLTSAMIC
HHFRMFTARAWNLTEGFNESISNAVDYDMYLKLSEVGPFKHINKICYNRV
LHDIQKENHFKVVNESLSRLGIKKYKYSPLTNLNECRKYTWEKI
Ligand information
Ligand IDUGA
InChIInChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1
InChIKeyHDYANYHVCAPMJV-LXQIFKJMSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)C3OC(OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O)C(O)C(O)C3O
CACTVS 3.341O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O
CACTVS 3.341O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)C(O)=O)O[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O)O
FormulaC15 H22 N2 O18 P2
NameURIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID;
UDP-GLUCURONIC ACID
ChEMBLCHEMBL228057
DrugBankDB03041
ZINCZINC000008215691
PDB chain2z86 Chain D Residue 684 [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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PDB2z86 Crystal structure of chondroitin polymerase from Escherichia coli K4.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		P439 Y441 D469 G498 I499 D519 S520 H581 N602 A603 V604 D605 R628
Binding residue
(residue number reindexed from 1)		P360 Y362 D390 G419 I420 D440 S441 H502 N523 A524 V525 D526 R549
Annotation score4
Enzymatic activity
Enzyme Commision number 2.4.1.175: glucuronosyl-N-acetylgalactosaminyl-proteoglycan 4-beta-N- acetylgalactosaminyltransferase.
2.4.1.226: N-acetylgalactosaminyl-proteoglycan 3-beta-glucuronosyltransferase.
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity
GO:0046872 metal ion binding
GO:0047238 glucuronosyl-N-acetylgalactosaminyl-proteoglycan 4-beta-N-acetylgalactosaminyltransferase activity
GO:0050510 N-acetylgalactosaminyl-proteoglycan 3-beta-glucuronosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:2z86, PDBe:2z86, PDBj:2z86
PDBsum2z86
PubMed18771653
UniProtQ8L0V4|CHS_ECOLX Chondroitin synthase (Gene Name=kfoC)

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