Table 6 Amino acids which involved in interactions between FGFR3 protein and candidate ligands before and after molecular dynamics using Ligplot

Drug

Ponatininb

− 5.20

–

Leu⁵¹⁰,Asp⁵¹⁸,Leu⁵²²,Phe⁴⁸³,Lys⁶⁴⁹,Thr⁶⁵¹,Lys⁶⁵⁰,Pro⁶⁵⁷,Val⁶⁵⁸,Asp⁶⁴⁶,Tyr⁶⁴⁷,Met⁶⁶¹,Leu⁶⁴⁵,Tyr⁶⁷¹,Asn⁶⁴⁴,Asp⁶⁴¹,Met⁵⁰⁹,Gly⁴⁸⁴

⁻

− 8.97

Asn⁶⁴⁴(2.96)

Lys⁵¹⁷,Phe⁴⁸³,Cys⁴⁸²,Asp⁶⁴¹,Val⁶⁴²,Met⁶⁶¹,Val⁶⁵⁸,Asp⁶⁴⁶,Lys⁶⁵⁰,Lys⁶⁴⁹

⁻

Pemigatinib

− 5.18

–

Leu⁵²², Phe⁴⁸³, Leu⁵¹⁰, Gly⁴⁸⁴, Asp⁵¹⁸, Asp⁵²¹, Leu⁶³⁸, Asp⁶⁴¹, Ala⁶³⁹, Arg⁶⁴⁰, Arg⁶¹⁶, Asn⁶⁴⁴, Lys⁵⁰⁸, Gln⁴⁸⁵

Asp⁶¹⁷,Leu⁶²⁴,His⁶¹⁵,Arg⁶¹⁶

− 9.35

–

Pro⁶⁵⁷,Asp⁶¹⁷,Asp⁶³⁵,Ala⁶³⁴,Asn⁶²²,Leu⁶²⁴,Leu⁴⁷⁸,His⁶¹⁵,Cys⁴⁸²,Leu⁶³⁸,Asn⁶⁴⁴,Arg⁶¹⁶,Tyr⁶⁷¹

Asp⁶¹⁷,Leu⁶²⁴,His⁶¹⁵,Arg⁶¹⁶

Infigratinib

− 5.15

–

Met⁵⁰⁹, Leu⁵¹⁰, Phe⁴⁸³, Asp⁵¹⁸, Leu⁵²², Gly⁴⁸⁴, Asp⁵²¹, Leu⁶³⁸, His⁶¹⁵, Asp⁶³⁵, Asp⁶¹⁷, Met⁶⁶¹, Leu⁶⁴⁵, Tyr⁶⁷¹, Arg⁶¹⁶, Arg⁶⁴⁰

Leu⁶²⁴

− 8.32

–

Glu⁵⁵⁶,Ala⁵⁰⁶,Leu⁴⁷⁸,Gly⁴⁷⁹,Glu⁴⁸⁰,Glu⁴⁸⁵,Gly⁴⁸¹,Cys⁴⁸²,Asp⁵¹⁸,Asp⁵²¹,Gly⁴⁸⁴,Val⁴⁸⁶,Lys⁵⁰⁸,Val⁵⁵⁵,Leu⁶²⁴

Leu⁶²⁴

Nintedanib

− 5.21

Asp⁶³⁵(3.18), Lys⁵⁰⁸(3.22), Glu⁵⁵⁶(2.88), Ala⁵⁵⁸(3.06)

Val⁵⁵⁵, Ile⁵³⁹, Gly⁴⁷⁹, Leu⁴⁷⁸, Val⁴⁸⁶, Asn⁵⁶²,Glu⁵⁶⁵, Gly⁵⁶¹, Leu⁶²⁴, Ala⁵⁰⁶, Tyr⁵⁵⁷, Glu⁵²⁵, Met⁵²⁹, Ala⁶³⁴

⁻

− 9.82

Ala⁵⁵⁸(3.20),Glu⁵⁵⁶(3.07)

Met⁵²⁹,Ile⁵³⁹,Ala⁶³⁴,Val⁴⁸⁶,Gly⁴⁷⁹,Leu⁴⁷⁸,Gly⁵⁶¹,Lys⁵⁶⁰,Arg⁵⁷⁰,Ala⁵⁰⁶,Tyr⁵⁵⁷,Val⁵⁵⁵

⁻

Final selected ligands

Zinc00668789

− 5.11

Thr⁶⁵²(2.97)

Phe⁶³⁶, Ala⁶³⁴, Ile⁵³⁹, Asp⁶³⁵, Val⁵⁵⁵, Leu⁶²⁴, Tyr⁵⁵⁷, Ala⁵⁵⁸, Leu⁴⁷⁸, Glu⁵⁶⁵, Asn⁵⁶², Arg⁵⁶⁴, Gly⁴⁷⁹, Thr⁶⁵¹, Glu⁵²⁵, Lys⁵⁰⁸

Leu⁶²⁴

− 10.26

Asp⁶³⁵(2.83)

Phe⁶³⁶,Gly⁶³⁷,Ala⁶³⁴,Gly⁴⁷⁹,Glu⁴⁸⁰,Thr⁶⁵²,Asn⁶⁵³,Leu⁴⁷⁸,Asn⁵⁶²,Leu⁶²⁴,Glu⁵⁵⁶,Ile⁵³⁹

Leu⁶²⁴

Zinc00702764

− 5.09

–

Tyr⁶⁷¹, Arg⁶⁴⁰, Arg⁶¹⁶, Leu⁶³⁸, Lys⁶⁴⁹, Asp⁶¹⁷, Asp⁶⁴⁶, Tyr⁶⁴⁷, Val⁶⁵⁸, Asn⁶⁴⁴, Pro⁶⁵⁷, Met⁶⁶¹, Leu⁶⁴⁵

Asp⁶¹⁷,Asn⁶²²,His⁶¹⁵,Arg⁶¹⁶

-10.69

–

Ala⁶³⁹,Cys⁴⁸²,Asp⁶¹⁷,Asn⁶²²,His⁶¹⁵,Thr⁶⁵¹,Lys⁶⁴⁹,Lys⁶⁵⁰,Asn⁶⁴⁴,Leu⁶⁴⁵,Tyr⁶⁷¹,Asp⁶⁴¹,Arg⁶¹⁶

Asp⁶¹⁷,Asn⁶²²,His⁶¹⁵,Arg⁶¹⁶

Zinc00710252

− 5.06

–

Leu⁵¹⁰, Asp⁵¹⁸, Gly⁴⁸⁴, Phe⁴⁸³, Lys⁵⁰⁸, Leu⁶³⁸, Asn⁶²², His⁶¹⁵, Asp⁶¹⁷, Asp⁶³⁵, Asn⁶⁴⁴, Ala⁶³⁹, Asp⁵²¹, Leu⁵²²

Asp⁶¹⁷,Arg⁶¹⁶

− 10.53

Asn⁶⁴⁴(2.94)

Val⁶⁴²,Asp⁶⁴¹,Phe⁴⁸³,Ala⁶³⁹,Asp⁵¹⁸,Leu⁵²²,Asp⁵²¹,Cys⁴⁸²,Leu⁶⁴⁵,Pro⁶⁵⁷,Asp⁶¹⁷,Leu⁶³⁸,Arg⁶¹⁶

Asp⁶¹⁷,Arg⁶¹⁶

Zinc08433190

− 5.03

Asp⁶³⁵(2.85)

Leu⁵²², Leu⁵¹⁰, Leu⁶³⁸, Lys⁵⁰⁸, Val⁴⁸⁶, Tyr⁵⁵⁷, Leu⁴⁷⁸, Ala⁵⁵⁸, Ala⁵⁰⁶, Leu⁶²⁴,Val⁵⁵⁵, Asp⁵¹⁸, Gly⁴⁸⁴, Asp⁵²¹, Phe⁴⁸³

Leu⁶²⁴

− 9.69

–

Ala⁵⁵⁸,Leu⁴⁷⁸,Leu⁶²⁴,Gly⁴⁸¹,Leu⁵²²,Met⁵⁰⁹,Gly⁴⁸⁴,Gln⁴⁸⁵,Val⁴⁸⁶,Glu⁴⁸⁰,Gly⁴⁷⁹,Leu⁶³⁸,Tyr⁵⁵⁷

Leu⁶²⁴

Zinc09045651

− 5.15

–

Met⁶⁶¹, Pro⁶⁵⁷, Arg⁶¹⁶, Asp⁶¹⁷, Ala⁶³⁹, Leu⁶³⁸, Asn⁶⁴⁴, Tyr⁶⁷¹, Asp⁶⁴⁶, Leu⁶⁴⁵

Asp⁶¹⁷,Asn⁶²²,Arg⁶¹⁶

− 10.04

–

Asp⁶⁴¹,Leu⁶⁴⁵,Ala⁶³⁹,Leu⁶³⁸,Asn⁶²²,Asp⁶¹⁷,Arg⁶⁴⁰,Arg⁶¹⁶,Met⁶⁶¹,Tyr⁶⁷¹

Asp⁶¹⁷,Asn⁶²²,Arg⁶¹⁶