Structure of PDB 7eir Chain A Binding Site BS01

Receptor Information
>7eir Chain A (length=966) Species: 585 (Proteus vulgaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATSNPAFDPKNLMQSEIYHFAQNNPLADFSSDKNSILTLSDKRSIMGNQS
LLWKWKGGSSFTLHKKLIVPTDKEASKAWGRSSTPVFSFWLYNEKPIDGY
LTIDFGEKLISTSQAGFKVKLDFTGWRAVGVSLNNDLELGAKVDSIRFKA
PSNVSQGEIYIDRIMFSVDDARYQWSDYQVKTRLSEPEIQFHNVKPQLPV
TPENLAAIDLIRQRLINEFVGKETNLALEENISKLKSDFDALNIHTLANG
GTQGRHLITDKQIIIYQPENLNSQDKQLFDNYVILGNYTTLMFNISRAYV
LEKDPTQKAQLKQMYLLMTKHLLDQGFVKGSALVTTHHWGYSSRWWYIST
LLMSDALKEANLQTQVYDSLLWYSREFKSSFDMKVSADSSDLDYFNTLSR
QHLALLLLEPDDQKRINLVNTFSHYITGALTQVPPGGKDGLRPDGTAWRH
EGNYPGYSFPAFKNASQLIYLLRDTPFSVGESGWNNLKKAMVSAWIYSNP
EVGLPLAGRHPFNSPSLKSVAQGYYWLAMSAKSSPDKTLASIYLAISDKT
QNESTAIFGETITPASLPQGFYAFNGGAFGIHRWQDKMVTLKAYNTNVWS
SEIYNKDNRYGRYQSHGVAQIVSNGSQLSQGYQQEGWDWNRMQGATTIHL
PLKDLDSPKPHTLMQRGERGFSGTSSLEGQYGMMAFDLIYPANLERFDPN
FTAKKSVLAADNHLIFIGSNINSSDKNKNVETTLFQHAITPTLNTLWING
QKIENMPYQTTLQQGDWLIDSNGNGYLITQAEKVNVSRQHQVSAENKNRQ
PTEGNFSSAWIDHSTRPKDASYEYMVFLDATPEKMGEMAQKFRENNGLYQ
VLRKDKDVHIILDKLSNVTGYAFYQPASIEDKWIKKVNKPAIVMTHRQKD
TLIVSAVTPDLNMTRQKAATPVTINVTINGKWQSSEVKYQVSGDNTELTF
TSYFGIPQEIKLSPLP
Ligand information
Ligand IDNG6
InChIInChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1
InChIKeyWJFVEEAIYIOATH-JAJWTYFOSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(O)OCC1OC(O)C(NC(=O)C)C(O)C1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)O)O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O
CACTVS 3.341CC(=O)N[CH]1[CH](O)O[CH](CO[S](O)(=O)=O)[CH](O)[CH]1O
CACTVS 3.341CC(=O)N[C@H]1[C@H](O)O[C@H](CO[S](O)(=O)=O)[C@H](O)[C@@H]1O
FormulaC8 H15 N O9 S
Name2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactopyranose;
N-ACETYL-D-GALACTOSAMINE 6-SULFATE;
N-acetyl-6-O-sulfo-beta-D-galactosamine;
2-acetamido-2-deoxy-6-O-sulfo-beta-D-galactose;
2-acetamido-2-deoxy-6-O-sulfo-D-galactose;
2-acetamido-2-deoxy-6-O-sulfo-galactose
ChEMBL
DrugBankDB02186
ZINCZINC000004096360
PDB chain7eir Chain B Residue 1 [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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PDB7eir Substrate specificity of Chondroitinase ABC I based on analyses of biochemical reactions and crystal structures in complex with disaccharides.
Resolution1.92 Å
Binding residue
(original residue number in PDB)		H501 Y655
Binding residue
(residue number reindexed from 1)		H450 Y604
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.2.20: chondroitin-sulfate-ABC endolyase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016829 lyase activity
GO:0030246 carbohydrate binding
GO:0034000 chondroitin-sulfate-ABC endolyase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006027 glycosaminoglycan catabolic process
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:7eir, PDBe:7eir, PDBj:7eir
PDBsum7eir
PubMed34392362
UniProtP59807|CABC1_PROVU Chondroitin sulfate ABC endolyase

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