Structure of PDB 3chd Chain A Binding Site BS01

Receptor Information
>3chd Chain A (length=395) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ASSGYRSVVYFVNWAIYGRNHNPQDLPVERLTHVLYAFANVRPETGEVYM
TDSWADIEKHYPGDSWSDTGNNVYGCIKQLYLLKKQNRNLKVLLSIGGWT
YSPNFAPAASTDAGRKNFAKTAVKLLQDLGFDGLDIDWEYPENDQQANDF
VLLLKEVRTALDSYSAANAGGQHFLLTVASPAGPDKIKVLHLKDMDQQLD
FWNLMAYDYAGSFSSLSGHQANVYNDTSNPLSTPFNTQTALDLYRAGGVP
ANKIVLGMPLYGRSFANTDGPGKPYNGVGQGSWENGVWDYKALPQAGATE
HVLPDIMASYSYDATNKFLISYDNPQVANLKSGYIKSLGLGGAMWWDSSS
DKTGSDSLITTVVNALGGTGVFEQSQNELDYPVSQYDNLRNGMQT
Ligand information
Ligand IDWRG
InChIInChI=1S/C20H30N6O5/c1-13(27)24-15(10-7-11-23-19(21)25-20(31)22-2)17(28)26(3)16(18(29)30)12-14-8-5-4-6-9-14/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,24,27)(H,29,30)(H4,21,22,23,25,31)/t15-,16-/m0/s1
InChIKeyNXHZAKRRBAPHDQ-HOTGVXAUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)NC(=N)NCCC[C@H](NC(C)=O)C(=O)N(C)[C@@H](Cc1ccccc1)C(O)=O
ACDLabs 12.01O=C(NC)NC(=[N@H])NCCCC(NC(=O)C)C(=O)N(C(C(=O)O)Cc1ccccc1)C
OpenEye OEToolkits 1.7.5CC(=O)NC(CCCNC(=N)NC(=O)NC)C(=O)N(C)C(Cc1ccccc1)C(=O)O
OpenEye OEToolkits 1.7.5[H]/N=C(\NCCC[C@@H](C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)O)NC(=O)C)/NC(=O)NC
CACTVS 3.385CNC(=O)NC(=N)NCCC[CH](NC(C)=O)C(=O)N(C)[CH](Cc1ccccc1)C(O)=O
FormulaC20 H30 N6 O5
Name(2S)-2-[[(2S)-2-acetamido-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]pentanoyl]-methyl-amino]-3-phenyl-propanoic acid
ChEMBLCHEMBL493316
DrugBank
ZINCZINC000024974897
PDB chain3chd Chain A Residue 800 [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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PDB3chd Structure-based dissection of the natural product cyclopentapeptide chitinase inhibitor argifin.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y48 W137 D175 E177 M243 Y245 D246 F251 R301 E322 W384
Binding residue
(residue number reindexed from 1)		Y10 W99 D137 E139 M205 Y207 D208 F213 R263 E284 W346
Annotation score1
Binding affinityMOAD: ic50=12uM
PDBbind-CN: -logKd/Ki=4.92,IC50=12uM
BindingDB: IC50=1.2e+4nM
Enzymatic activity
Catalytic site (original residue number in PDB) D173 D175 E177 Y245
Catalytic site (residue number reindexed from 1) D135 D137 E139 Y207
Enzyme Commision number 3.2.1.14: chitinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008061 chitin binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3chd, PDBe:3chd, PDBj:3chd
PDBsum3chd
PubMed18355729
UniProtQ873X9|CHIB1_ASPFM Endochitinase B1 (Gene Name=chiB1)

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