Structure of PDB 5c37 Chain A Binding Site BS01
Receptor Information
>5c37 Chain A (length=632) Species:
9606
(Homo sapiens) [
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EQQVPILEKFCFTPHTEEGCLSERAALQEELQLCKGLVQALQTKAQIPRD
PSQQELPRLLSAACRLQLNGNLQLELAQVLAQERPKLPEDPLLSGLLDSP
ALKACLDTAVENMPSLKMKVVEVLAGHGHLYSRIPGLLSPHPLLQLSYTA
TDRHPQALEAAQAELQQHDVAQGQWDPADPAPSALGSADLLVCNCAVAAL
GDPASALSNMVAALREGGFLLLHTLLRGHPLGDIVAFLTSGQGILSQDAW
ESLFSRVSLRLVGLKKSFYGSTLFLCRRPTPQDSPIFLPVDDTSFRWVES
LKGILADEDSSRPVWLKAINCATSGVVGLVNCLRREPGGNRLRCVLLSNL
SSTSHVPEVDPGSAELQKVLQGDLVMNVYRDGAWGAFRHFLLEEDSKTGC
PAHKSYIIAGGLGGFGLELAQWLIQRGVQKLVLTSRSGIRTGYQAKQVRR
WRRQGVQVQVSTSNISSLEGARGLIAEAAQLGPVGGVFNLAVVLRDGLLE
NQTPEFFQDVCKPKYSGTLNLDRVTREACPELDYFVVFSSVSCGRGNAGQ
SNYGFANSAMERICEKRRHEGLPGLAVQWGAIGDVGILVETMSTNDTIVS
GTLPQRMASCLEVLDLFLNQPHMVLSSFVLAE
Ligand information
Ligand ID
NDP
InChI
InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKey
ACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341
NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
CACTVS 3.341
NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
Formula
C21 H30 N7 O17 P3
Name
NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBL
CHEMBL407009
DrugBank
DB02338
ZINC
ZINC000008215411
PDB chain
5c37 Chain A Residue 2201 [
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Receptor-Ligand Complex Structure
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Structure summary
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PDB
5c37
Design and Synthesis of a Series of Bioavailable Fatty Acid Synthase (FASN) KR Domain Inhibitors for Cancer Therapy
Resolution
2.3 Å
Binding residue
(original residue number in PDB)
G1891 G1895 F1896 R1917 N1945 L1971 A1972 V1973 V1974 K1995 S2021 Y2034 W2060 I2063 G2067 I2068
Binding residue
(residue number reindexed from 1)
G410 G414 F415 R436 N464 L490 A491 V492 V493 K514 S540 Y553 W579 I582 G586 I587
Annotation score
4
Enzymatic activity
Enzyme Commision number
1.1.1.100
: 3-oxoacyl-[acyl-carrier-protein] reductase.
1.3.1.39
: enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific).
2.3.1.38
: [acyl-carrier-protein] S-acetyltransferase.
2.3.1.39
: [acyl-carrier-protein] S-malonyltransferase.
2.3.1.41
: beta-ketoacyl-[acyl-carrier-protein] synthase I.
2.3.1.85
: fatty-acid synthase system.
3.1.2.14
: oleoyl-[acyl-carrier-protein] hydrolase.
4.2.1.59
: 3-hydroxyacyl-[acyl-carrier-protein] dehydratase.
External links
PDB
RCSB:5c37
,
PDBe:5c37
,
PDBj:5c37
PDBsum
5c37
PubMed
29779975
UniProt
P49327
|FAS_HUMAN Fatty acid synthase (Gene Name=FASN)
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