eF-site ID 6p69-B
PDB Code 6p69
Chain B

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Title Crystal structure of FGFR1-Y563C (FGFR4 surrogate) covalently bound to compound 11.
Classification TRANSFERASE
Compound Fibroblast growth factor receptor 1
Source (FGFR1_HUMAN)
Sequence B:  SEYELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGL
PNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNI
INLLGACTQDGPLYVIVECASKGNLREYLQARRPPEEQLS
SKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNV
MKIADFGLARDIHHIDYYKKTTNGRLPVKWMAPEALFDRI
YTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEG
HRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDR
IVALTS
Description (1)  Fibroblast growth factor receptor 1 (E.C.2.7.10.1)


Functional site

1) chain B
residue 570
type
ligand
sequence R
description binding site for residue SO4 B 801
source : AC5

2) chain B
residue 627
type
ligand
sequence R
description binding site for residue SO4 B 801
source : AC5

3) chain B
residue 657
type
ligand
sequence T
description binding site for residue SO4 B 801
source : AC5

4) chain B
residue 659
type
ligand
sequence N
description binding site for residue SO4 B 801
source : AC5

5) chain B
residue 661
type
ligand
sequence R
description binding site for residue SO4 B 801
source : AC5

6) chain B
residue 574
type
ligand
sequence Q
description binding site for residue SO4 B 802
source : AC6

7) chain B
residue 659
type
ligand
sequence N
description binding site for residue SO4 B 802
source : AC6

8) chain B
residue 661
type
ligand
sequence R
description binding site for residue SO4 B 802
source : AC6

9) chain B
residue 699
type
ligand
sequence S
description binding site for residue SO4 B 802
source : AC6

10) chain B
residue 684
type
ligand
sequence W
description binding site for residue EDO B 803
source : AC7

11) chain B
residue 701
type
ligand
sequence Y
description binding site for residue EDO B 803
source : AC7

12) chain B
residue 713
type
ligand
sequence L
description binding site for residue EDO B 803
source : AC7

13) chain B
residue 718
type
ligand
sequence R
description binding site for residue EDO B 803
source : AC7

14) chain B
residue 719
type
ligand
sequence M
description binding site for residue EDO B 803
source : AC7

15) chain B
residue 737
type
ligand
sequence W
description binding site for residue EDO B 803
source : AC7

16) chain B
residue 484
type
ligand
sequence L
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

17) chain B
residue 492
type
ligand
sequence V
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

18) chain B
residue 494
type
ligand
sequence L
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

19) chain B
residue 510
type
ligand
sequence K
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

20) chain B
residue 514
type
ligand
sequence K
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

21) chain B
residue 531
type
ligand
sequence E
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

22) chain B
residue 535
type
ligand
sequence M
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

23) chain B
residue 559
type
ligand
sequence V
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

24) chain B
residue 561
type
ligand
sequence V
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

25) chain B
residue 562
type
ligand
sequence E
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

26) chain B
residue 564
type
ligand
sequence A
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

27) chain B
residue 565
type
ligand
sequence S
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

28) chain B
residue 630
type
ligand
sequence L
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

29) chain B
residue 640
type
ligand
sequence A
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

30) chain B
residue 641
type
ligand
sequence D
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

31) chain B
residue 642
type
ligand
sequence F
description binding site for Di-peptide O21 B 804 and CYS B 563
source : AC8

32) chain B
residue 484-485
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence LG
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

33) chain B
residue 492
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence V
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

34) chain B
residue 494
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence L
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

35) chain B
residue 510
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence K
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

36) chain B
residue 512-514
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence AVK
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

37) chain B
residue 528
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence L
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

38) chain B
residue 531
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence E
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

39) chain B
residue 535
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence M
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

40) chain B
residue 545
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence I
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

41) chain B
residue 559
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence V
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

42) chain B
residue 561-565
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence VECAS
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

43) chain B
residue 567
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence G
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

44) chain B
residue 571
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence E
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

45) chain B
residue 630
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence L
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

46) chain B
residue 640-643
type binding
ligand O21: N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide
sequence ADFG
description N-{2-[(6-{[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl][3-(4-methylpiperazin-1-yl)propyl]amino}pyrimidin-4-yl)amino]phenyl}prop-2-enamide binding site
source pdb_hetatom : O21_6p69_B_804

47) chain B
residue 665
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence K
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6p69_B_803

48) chain B
residue 684
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence W
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6p69_B_803

49) chain B
residue 688
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence V
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6p69_B_803

50) chain B
residue 701
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence Y
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6p69_B_803

51) chain B
residue 713
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence L
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6p69_B_803

52) chain B
residue 717-719
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence HRM
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6p69_B_803

53) chain B
residue 737
type binding
ligand EDO: 1,2-ETHANEDIOL
sequence W
description 1,2-ETHANEDIOL binding site
source pdb_hetatom : EDO_6p69_B_803


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