Structure of PDB 7eiq Chain A Binding Site BS02

Receptor Information
>7eiq 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 IDASG
InChIInChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1
InChIKeyWHCJUIFHMJFEFZ-UIAUGNHASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O
ACDLabs 10.04O=S(=O)(O)OC1C(OC(O)C(NC(=O)C)C1O)CO
CACTVS 3.341CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[S](O)(=O)=O)[CH]1O
CACTVS 3.341CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O[S](O)(=O)=O)[C@@H]1O
OpenEye OEToolkits 1.5.0CC(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)O
FormulaC8 H15 N O9 S
Name2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose;
2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE-4-SULFATE;
N-acetyl-4-O-sulfo-beta-D-galactosamine;
2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactose;
2-acetamido-2-deoxy-4-O-sulfo-D-galactose;
2-acetamido-2-deoxy-4-O-sulfo-galactose
ChEMBL
DrugBankDB01872
ZINCZINC000013513371
PDB chain7eiq Chain C 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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PDB7eiq Substrate specificity of Chondroitinase ABC I based on analyses of biochemical reactions and crystal structures in complex with disaccharides.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N276 G507 Y508 H561
Binding residue
(residue number reindexed from 1)		N225 G456 Y457 H510
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:7eiq, PDBe:7eiq, PDBj:7eiq
PDBsum7eiq
PubMed34392362
UniProtP59807|CABC1_PROVU Chondroitin sulfate ABC endolyase

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