Structure of PDB 7fd6 Chain A Binding Site BS01

Receptor Information
>7fd6 Chain A (length=538) Species: 615 (Serratia marcescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAPGKPTIAWGNTKFAIVEVDQAATAYNNLVKVKNAADVSVSWNLWNGDT
GTTAKILLNGKEAWSGPSTGSSGTANFKVNKGGRYQMQVALCNADGCTAS
DATEIVVADTDGSHLAPLKEPLLEKNKPYKQNSGKVVGSYFVEWGVYGRN
FTVDKIPAQNLTHLLYGFIPICGGNGINDSLKEIEGSFQALQRSCQGRED
FKVSIHDPFAALQKAQKGVTAWDDPYKGNFGQLMALKQAHPDLKILPSIG
GWTLSDPFFFMGDKVKRDRFVGSVKEFLQTWKFFDGVDIDWEFPGGKGAN
PNLGSPQDGETYVLLMKELRAMLDQLSAETGRKYELTSAISAGKDKIDKV
AYNVAQNSMDHIFLMSYDFYGAFDLKNLGHQTALNAPAWKPDTAYTTVNG
VNALLTQGVKPGKIVVGTAMYGRGWTGVNGYQNNIPFTGTATGPVKGTWE
NGIVDYRQIASQFMSGEWQYTYDATAEAPYVFKPSTGDLITFDDARSVQA
KGKYVLDKQLGGLFSWEIDADNGDILNSMNASLGNSAG
Ligand information
Ligand ID4QU
InChIInChI=1S/C20H14N6O2/c1-12-4-3-7-26-18(12)24-17-15(20(26)28)8-14-16(23-17)22-11-25(19(14)27)10-13-5-2-6-21-9-13/h2-9,11H,10H2,1H3
InChIKeyBFJYZGRLIJMXES-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=CC=CN2C(=O)c3cc4C(=O)N(Cc5cccnc5)C=Nc4nc3N=C12
OpenEye OEToolkits 2.0.7CC1=CC=CN2C1=Nc3c(cc4c(n3)N=CN(C4=O)Cc5cccnc5)C2=O
FormulaC20 H14 N6 O2
Name11-methyl-3-(pyridin-3-ylmethyl)-4H-pyrimido[5'',4'':5',6']pyrido[2',3':4,5]pyrimido[1,2-b]pyridine-4,6(3H)-dione
ChEMBL
DrugBank
ZINC
PDB chain7fd6 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7fd6 Discovery of Conformation Constrained Tetracyclic Compounds as potent Chitinase OfChi-h inhibitor with novel binding mode
Resolution1.79 Å
Binding residue
(original residue number in PDB)		Y163 W167 F191 G274 W275 E315 M388 Y390 W539
Binding residue
(residue number reindexed from 1)		Y140 W144 F168 G251 W252 E292 M365 Y367 W516
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.14: chitinase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0004568 chitinase activity
GO:0008061 chitin binding
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process
GO:0006032 chitin catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7fd6, PDBe:7fd6, PDBj:7fd6
PDBsum7fd6
PubMed
UniProtP07254|CHIA_SERMA Chitinase A (Gene Name=chiA)

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