Structure of PDB 4z2i Chain A Binding Site BS01

Receptor Information
>4z2i 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 IDM6B
InChIInChI=1S/C34H59N5O10/c1-12-17-45-26-21(5)25(47-31(42)38-16-14-15-37-29(35)39-30(41)36-11)22(6)28(40)46-23(13-2)34(10,44)27-20(4)24(48-32(7,8)49-27)19(3)18-33(26,9)43/h1,19-27,43-44H,13-18H2,2-11H3,(H,38,42)(H4,35,36,37,39,41)/t19-,20+,21+,22-,23-,24+,25+,26-,27-,33-,34-/m1/s1
InChIKeyDJXCCVYRAMGGTR-CTVLDKPJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC1C(C2C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)NCCCNC(=N)NC(=O)NC)C)OCC#C)(C)O)C)OC(O2)(C)C)C)(C)O
CACTVS 3.385CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCNC(=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
ACDLabs 12.01CNC(N\C(=N)NCCCNC(OC2C(C)C(OC(C(C)(O)C1C(C)C(OC(O1)(C)C)C(C)CC(C(C2C)OCC#C)(O)C)CC)=O)=O)=O
OpenEye OEToolkits 1.9.2[H]/N=C(\NCCCNC(=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)NCCCNC(=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
FormulaC34 H59 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 {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate
ChEMBL
DrugBank
ZINCZINC000263620355
PDB chain4z2i Chain A Residue 501 [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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PDB4z2i Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y10 F12 F51 Y98 D142 E144 M212 Y214 Y292 I339 W403
Binding residue
(residue number reindexed from 1)		Y9 F11 F50 Y97 D141 E143 M211 Y213 Y291 I338 W402
Annotation score1
Binding affinityMOAD: ic50=0.036uM
PDBbind-CN: -logKd/Ki=7.44,IC50=0.036uM
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:4z2i, PDBe:4z2i, PDBj:4z2i
PDBsum4z2i
PubMed26030312
UniProtP11797|CHIB_SERMA Chitinase B (Gene Name=chiB)

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