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

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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 B:  KWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTL
KEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYI
IIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEY
LEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTX
TAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIA
TYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMR
ACWQWNPSDRPSFAEIHQAFETMFQESSIS
Description (1)  PROTO-ONCOGENE TYROSINE-PROTEIN KINASE ABL1 (E.C.2.7.10.2)


Functional site

1) chain B
residue 248
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 627 B 1504
source : AC2

2) chain B
residue 250
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 627 B 1504
source : AC2

3) chain B
residue 269
type
ligand
sequence A
description BINDING SITE FOR RESIDUE 627 B 1504
source : AC2

4) chain B
residue 271
type
ligand
sequence K
description BINDING SITE FOR RESIDUE 627 B 1504
source : AC2

5) chain B
residue 316
type
ligand
sequence E
description BINDING SITE FOR RESIDUE 627 B 1504
source : AC2

6) chain B
residue 317
type
ligand
sequence F
description BINDING SITE FOR RESIDUE 627 B 1504
source : AC2

7) chain B
residue 318
type
ligand
sequence M
description BINDING SITE FOR RESIDUE 627 B 1504
source : AC2

8) chain B
residue 319
type
ligand
sequence T
description BINDING SITE FOR RESIDUE 627 B 1504
source : AC2

9) chain B
residue 321
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 627 B 1504
source : AC2

10) chain B
residue 367
type
ligand
sequence R
description BINDING SITE FOR RESIDUE 627 B 1504
source : AC2

11) chain B
residue 370
type
ligand
sequence L
description BINDING SITE FOR RESIDUE 627 B 1504
source : AC2

12) chain B
residue 381
type
ligand
sequence D
description BINDING SITE FOR RESIDUE 627 B 1504
source : AC2

13) chain B
residue 368
type
ligand
sequence N
description BINDING SITE FOR RESIDUE MG B 1505
source : AC4

14) chain B
residue 381
type
ligand
sequence D
description BINDING SITE FOR RESIDUE MG B 1505
source : AC4

15) chain B
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

16) chain B
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

17) chain B
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_B_1504

18) chain B
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_B_1504

19) chain B
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_B_1504

20) chain B
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_B_1504

21) chain B
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_B_1504

22) chain B
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_B_1504

23) chain B
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_B_1504

24) chain B
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_B_1504

25) chain B
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_B_1504

26) chain B
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_B_1504

27) chain B
residue 363
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA2

28) chain B
residue 367
type catalytic
ligand
sequence R
description Annotated By Reference To The Literature 1ir3
source CSA : CSA2

29) chain B
residue 363
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA4

30) chain B
residue 365
type catalytic
ligand
sequence A
description Annotated By Reference To The Literature 1ir3
source CSA : CSA4

31) chain B
residue 368
type catalytic
ligand
sequence N
description Annotated By Reference To The Literature 1ir3
source CSA : CSA6

32) chain B
residue 363
type catalytic
ligand
sequence D
description Annotated By Reference To The Literature 1ir3
source CSA : CSA6

33) chain B
residue 365
type catalytic
ligand
sequence A
description Annotated By Reference To The Literature 1ir3
source CSA : CSA6


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