Structure of PDB 4z2j Chain A Binding Site BS02

Receptor Information
>4z2j Chain A (length=498) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
STRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSF
LDINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSN
DLGVSHANYVNAVKTPAARTKFAQSCVRIMKDYGFDGVDIDWEYPQAAEV
DGFIAALQEIRTLLNQQTIADGRQALPYQLTIAGAGGAFFLSRYYSKLAQ
IVAPLDYINLMTYDLAGPWEKITNHQAALFGDAAGPTFYNALREANLGWS
WEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSG
GNGGQYSSHSTPGEDPYPNADYWLVGCDECVRDKDPRIASYRQLEQMLQG
NYGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVM
FWHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIM
TAPAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRLA
Ligand information
Ligand IDM6G
InChIInChI=1S/C36H63N5O10/c1-12-19-47-28-23(5)27(49-33(44)40-18-16-14-15-17-39-31(37)41-32(43)38-11)24(6)30(42)48-25(13-2)36(10,46)29-22(4)26(50-34(7,8)51-29)21(3)20-35(28,9)45/h1,21-29,45-46H,13-20H2,2-11H3,(H,40,44)(H4,37,38,39,41,43)/t21-,22+,23+,24-,25-,26+,27+,28-,29-,35-,36-/m1/s1
InChIKeyJESMGDFXUFCWJZ-DREZOQDVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2[H]/N=C(\NCCCCCNC(=O)O[C@H]1[C@@H]([C@H]([C@](C[C@H]([C@H]2[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]1C)CC)(C)O)OC(O2)(C)C)C)C)(C)O)OCC#C)C)/NC(=O)NC
CACTVS 3.385CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)NCCCCCNC(=N)NC(=O)NC)[C@H](C)[C@@H](OCC#C)[C@](C)(O)C[C@@H](C)[C@@H]2OC(C)(C)O[C@H]([C@H]2C)[C@]1(C)O
CACTVS 3.385CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCCCNC(=N)NC(=O)NC)[CH](C)[CH](OCC#C)[C](C)(O)C[CH](C)[CH]2OC(C)(C)O[CH]([CH]2C)[C]1(C)O
OpenEye OEToolkits 1.9.2CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O
ACDLabs 12.01C2(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C(C(C2C)OC(=O)NCCCCCNC(/NC(=O)NC)=N)C)OCC#C)(O)C)CC)=O
FormulaC36 H63 N5 O10
Name(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {5-[N'-(methylcarbamoyl)carbamimidamido]pentyl}carbamate
ChEMBL
DrugBank
ZINCZINC000263620597
PDB chain4z2j Chain A Residue 502 [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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PDB4z2j Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase
Resolution2.6 Å
Binding residue
(original residue number in PDB)		W97 D102 F190 F191 W220 E221
Binding residue
(residue number reindexed from 1)		W96 D101 F189 F190 W219 E220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.43,IC50=0.374uM
Enzymatic activity
Catalytic site (original residue number in PDB) D140 D142 E144 Y214
Catalytic site (residue number reindexed from 1) D139 D141 E143 Y213
Enzyme Commision number 3.2.1.14: chitinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008061 chitin binding
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic 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:4z2j, PDBe:4z2j, PDBj:4z2j
PDBsum4z2j
PubMed26030312
UniProtP11797|CHIB_SERMA Chitinase B (Gene Name=chiB)

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