Structure of PDB 1c7s Chain A Binding Site BS02

Receptor Information
>1c7s Chain A (length=858) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQQLVDQLSQLKLNVKMLDNRAGENGVDCAALGADWASCNRVLFTLSNDG
QAIDGKDWVIYFHSPRQTLRVDNDQFKIAHLTGDLYKLEPTAKFSGFPAG
KAVEIPVVAEYWQLFRNDFLPRWYATSGDAKPKMLANTDTENLDQFVAPF
TGDQWKRTKDDKNILMTPASRFVSNADLQTLPAGALRGKIVPTPMQVKVH
AQDADLRKGVALDLSTLVKPAADVVSQRFALLGVPVQTNGYPIKTDIQPG
KFKGAMAVSGAYELKIGKKEAQVIGFDQAGVFYGLQSILSLVPSDGSGKI
ATLDASDAPRFPYRGIFLDVARNFHKKDAVLRLLDQMAAYKLNKFHFHLS
DDEGWRIEIPGLPELTEVGGQRCHDLSETTCLLPQYGQGPDVYGGFFSRQ
DYIDIIKYAQARQIEVIPEIDMPAHARAAVVSMEARYKKLHAAGKEQEAN
EFRLVDQTDTSNTTSVQFFNRQSYLNPCLDSSQRFVDKVIGEIAQMHKEA
GQPIKTWHFGGAEAKNIRLGAGYTDKAKPEPGKGIIDQSNEDKPWAKSQV
CQTMIKEGKVADMEHLPSYFGQEVSKLVKAHGIDRMQAWQDGLKDAESSK
AFATSRVGVNFWDTLYWGGFDSVNDWANKGYEVVVSNPDYVYMDFPYEVN
PDERGYYWGTRFSDERKVFSFAPDNMPQNAETSVDRDGNHFNAKSDKPWP
GAYGLSAQLWSETQRTDPQMEYMIFPRALSVAERSWHRAGWEQDYRAGRE
YKGGETHFVDTQALEKDWLRFANILGQRELAKLDKGGVAYRLPVPGARVA
GGKLEANIALPGLGIEYSTDGGKQWQRYDAKAKPAVSGEVQVRSVSPDGK
RYSRAEKV
Ligand information
Ligand IDNAG
InChIInChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1
InChIKeyOVRNDRQMDRJTHS-FMDGEEDCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
CACTVS 3.370CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O
CACTVS 3.370CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
ACDLabs 12.01O=C(NC1C(O)C(O)C(OC1O)CO)C
OpenEye OEToolkits 1.7.6CC(=O)NC1C(C(C(OC1O)CO)O)O
FormulaC8 H15 N O6
Name2-acetamido-2-deoxy-beta-D-glucopyranose;
N-acetyl-beta-D-glucosamine;
2-acetamido-2-deoxy-beta-D-glucose;
2-acetamido-2-deoxy-D-glucose;
2-acetamido-2-deoxy-glucose;
N-ACETYL-D-GLUCOSAMINE
ChEMBLCHEMBL447878
DrugBank
ZINCZINC000003983907
PDB chain1c7s Chain B Residue 2 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1c7s Structures of chitobiase mutants complexed with the substrate Di-N-acetyl-d-glucosamine: the catalytic role of the conserved acidic pair, aspartate 539 and glutamate 540.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R349 W616 W639 Y669 D671 W685 W737 E739
Binding residue
(residue number reindexed from 1)		R322 W589 W612 Y642 D644 W658 W710 E712
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A539 E540
Catalytic site (residue number reindexed from 1) A512 E513
Enzyme Commision number 3.2.1.52: beta-N-acetylhexosaminidase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004563 beta-N-acetylhexosaminidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0030246 carbohydrate binding
GO:0030247 polysaccharide binding
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process
GO:0006032 chitin catabolic process
GO:0030203 glycosaminoglycan metabolic process
Cellular Component
GO:0016020 membrane
GO:0042597 periplasmic space

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1c7s, PDBe:1c7s, PDBj:1c7s
PDBsum1c7s
PubMed10884356
UniProtQ54468|CHB_SERMA Chitobiase (Gene Name=chb)

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