Structure of PDB 5c37 Chain C Binding Site BS01

Receptor Information

>5c37 Chain C (length=624) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EQQVPILEKFCFTPHTEEGCLSERAALQEELQLCKGLVQALGAQIPRDPS
QQELPRLLSAACRLQLNGNLQLELAQVLAQERPKLPEDPLLSGLLDSPAL
KACLDTAVENMPSLKMKVVEVLAGHGHLYSRIPGLLSPHPLLQLSYTATD
RHPQALEAAQAELQQHDVAQGQWDPADPAPSALGSADLLVCNCAVAALGD
PASALSNMVAALREGGFLLLHTLLRGHPLGDIVAFLTGQGILSQDAWESL
FSRVSLRLVGLKKSFYGSTLFLCRRPTPQDSPIFLPVDDTSFRWVESLKG
ILADEDSSRPVWLKAINCATSGVVGLVNCLRREPGGNRLRCVLLSNLSST
SHVPEVDPGSAELQKVLQGDLVMNVYRDGAWGAFRHFLLEEDSKTGCPAH
KSYIIAGGLGGFGLELAQWLIQRGVQKLVLTSRSGIRTGYQAKQVRRWRR
QGVQVQVSTSNISSLEGARGLIAEAAQLGPVGGVFNLAVVLRDGLLENQT
PEFFQDVCKPKYSGTLNLDRVTREACPELDYFVVFSSVSCGRGNAGQSNY
GFANSAMERICEKRRHEGLPGLAVQWGAIGDVGILVETIVSGTLPQRMAS
CLEVLDLFLNQPHMVLSSFVLAEK

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

PDB chain

5c37 Chain C Residue 2201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

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 G1894 G1895 F1896 S1916 R1917 S1918 N1945 L1971 A1972 V1973 K1995 S2021 Y2034 W2060 I2063 G2067 I2068
Binding residue (residue number reindexed from 1)	G407 G410 G411 F412 S432 R433 S434 N461 L487 A488 V489 K511 S537 Y550 W576 I579 G583 I584
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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