eF-site ID 2v7a-A
PDB Code 2v7a
Chain A

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Title Crystal structure of the T315I Abl mutant in complex with the inhibitor PHA-739358
Classification TRANSFERASE
Compound PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1
Source (ABL1_HUMAN)
Sequence A:  DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKT
LKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFY
IIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAME
YLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDT
XTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEI
ATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELM
RACWQWNPSDRPSFAEIHQAFETMFQESSIS
Description (1)  PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1 (E.C.2.7.10.2)


Functional site

1) chain A
residue 248
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 627 A 1504
source : AC1

2) chain A
residue 250
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 627 A 1504
source : AC1

3) chain A
residue 269
type
ligand
sequence A
description BINDING SITE FOR RESIDUE 627 A 1504
source : AC1

4) chain A
residue 271
type
ligand
sequence K
description BINDING SITE FOR RESIDUE 627 A 1504
source : AC1

5) chain A
residue 316
type
ligand
sequence E
description BINDING SITE FOR RESIDUE 627 A 1504
source : AC1

6) chain A
residue 317
type
ligand
sequence F
description BINDING SITE FOR RESIDUE 627 A 1504
source : AC1

7) chain A
residue 318
type
ligand
sequence M
description BINDING SITE FOR RESIDUE 627 A 1504
source : AC1

8) chain A
residue 319
type
ligand
sequence T
description BINDING SITE FOR RESIDUE 627 A 1504
source : AC1

9) chain A
residue 321
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 627 A 1504
source : AC1

10) chain A
residue 367
type
ligand
sequence R
description BINDING SITE FOR RESIDUE 627 A 1504
source : AC1

11) chain A
residue 370
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 627 A 1504
source : AC1

12) chain A
residue 368
type
ligand
sequence N
description BINDING SITE FOR RESIDUE MG A 1505
source : AC3

13) chain A
residue 381
type
ligand
sequence D
description BINDING SITE FOR RESIDUE MG A 1505
source : AC3

14) chain A
residue 359-371
type prosite
ligand
sequence FIHRDLAARNCLV
description Tyrosine protein kinases specific active-site signature. [LIVMFYC]-{A}-[HY]-x-D-[LIVMFY]-[RSTAC]-{D}-{PF}-N-[LIVMFYC](3)
source prosite : PS00109

15) chain A
residue 248-271
type prosite
ligand
sequence LGGGQYGEVYEGVWKKYSLTVAVK
description Protein kinases ATP-binding region signature. [LIV]-G-{P}-G-{P}-[FYWMGSTNH]-[SGA]-{PW}-[LIVCAT]-{PD}-x-[GSTACLIVMFY]
source prosite : PS00107

16) chain A
residue 248
type binding
ligand 627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
sequence L
description N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE binding site
source pdb_hetatom : 627_2v7a_A_1504

17) chain A
residue 250-252
type binding
ligand 627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
sequence GGQ
description N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE binding site
source pdb_hetatom : 627_2v7a_A_1504

18) chain A
residue 256
type binding
ligand 627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
sequence V
description N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE binding site
source pdb_hetatom : 627_2v7a_A_1504

19) chain A
residue 269
type binding
ligand 627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
sequence A
description N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE binding site
source pdb_hetatom : 627_2v7a_A_1504

20) chain A
residue 271
type binding
ligand 627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
sequence K
description N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE binding site
source pdb_hetatom : 627_2v7a_A_1504

21) chain A
residue 286
type binding
ligand 627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
sequence E
description N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE binding site
source pdb_hetatom : 627_2v7a_A_1504

22) chain A
residue 299
type binding
ligand 627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
sequence V
description N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE binding site
source pdb_hetatom : 627_2v7a_A_1504

23) chain A
residue 315-322
type binding
ligand 627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
sequence IEFMTYGN
description N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE binding site
source pdb_hetatom : 627_2v7a_A_1504

24) chain A
residue 329
type binding
ligand 627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
sequence E
description N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE binding site
source pdb_hetatom : 627_2v7a_A_1504

25) chain A
residue 367-370
type binding
ligand 627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
sequence RNCL
description N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE binding site
source pdb_hetatom : 627_2v7a_A_1504

26) chain A
residue 380-381
type binding
ligand 627: N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE
sequence AD
description N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE binding site
source pdb_hetatom : 627_2v7a_A_1504

27) chain A
residue 363
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA1

28) chain A
residue 367
type catalytic
ligand
sequence R
description Annotated By Reference To The Literature 1ir3
source CSA : CSA1

29) chain A
residue 363
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA3

30) chain A
residue 365
type catalytic
ligand
sequence A
description Annotated By Reference To The Literature 1ir3
source CSA : CSA3

31) chain A
residue 368
type catalytic
ligand
sequence N
description Annotated By Reference To The Literature 1ir3
source CSA : CSA5

32) chain A
residue 363
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA5

33) chain A
residue 365
type catalytic
ligand
sequence A
description Annotated By Reference To The Literature 1ir3
source CSA : CSA5


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