eF-site ID 4gja-A
PDB Code 4gja
Chain A

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Title Crystal structure of renin in complex with NVP-AYL747 (compound 5)
Classification HYDROLASE/HYDROLASE INHIBITOR
Compound Renin
Source Homo sapiens (Human) (RENI_HUMAN)
Sequence A:  LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTG
SSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELT
LRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFM
LAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSF
YYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQI
QMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLM
EALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSAD
YVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKF
YTEFDRRNNRIGFALAR
Description (1)  Renin (E.C.3.4.23.15)


Functional site

1) chain A
residue 67
type
ligand
sequence N
description BINDING SITE FOR RESIDUE NAG A 1000
source : AC1

2) chain A
residue 100
type
ligand
sequence M
description BINDING SITE FOR RESIDUE NAG A 1000
source : AC1

3) chain A
residue 13
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE 0M3 A 1001
source : AC2

4) chain A
residue 32
type
ligand
sequence D
description BINDING SITE FOR RESIDUE 0M3 A 1001
source : AC2

5) chain A
residue 34
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 0M3 A 1001
source : AC2

6) chain A
residue 75
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE 0M3 A 1001
source : AC2

7) chain A
residue 76
type
ligand
sequence S
description BINDING SITE FOR RESIDUE 0M3 A 1001
source : AC2

8) chain A
residue 77
type
ligand
sequence T
description BINDING SITE FOR RESIDUE 0M3 A 1001
source : AC2

9) chain A
residue 120
type
ligand
sequence V
description BINDING SITE FOR RESIDUE 0M3 A 1001
source : AC2

10) chain A
residue 215
type
ligand
sequence D
description BINDING SITE FOR RESIDUE 0M3 A 1001
source : AC2

11) chain A
residue 217
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 0M3 A 1001
source : AC2

12) chain A
residue 289
type
ligand
sequence M
description BINDING SITE FOR RESIDUE 0M3 A 1001
source : AC2

13) chain A
residue 291
type
ligand
sequence I
description BINDING SITE FOR RESIDUE 0M3 A 1001
source : AC2

14) chain A
residue 292
type
ligand
sequence P
description BINDING SITE FOR RESIDUE 0M3 A 1001
source : AC2

15) chain A
residue 12
type
ligand
sequence T
description BINDING SITE FOR RESIDUE SO4 A 1002
source : AC3

16) chain A
residue 13
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE SO4 A 1002
source : AC3

17) chain A
residue 14
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE SO4 A 1002
source : AC3

18) chain A
residue 30
type
ligand
sequence V
description BINDING SITE FOR RESIDUE SO4 A 1002
source : AC3

19) chain A
residue 216
type
ligand
sequence T
description BINDING SITE FOR RESIDUE SO4 A 1002
source : AC3

20) chain A
residue 217
type
ligand
sequence G
description BINDING SITE FOR RESIDUE SO4 A 1002
source : AC3

21) chain A
residue 218
type
ligand
sequence A
description BINDING SITE FOR RESIDUE SO4 A 1002
source : AC3

22) chain A
residue 11
type
ligand
sequence D
description BINDING SITE FOR RESIDUE SO4 A 1003
source : AC4

23) chain A
residue 272
type
ligand
sequence A
description BINDING SITE FOR RESIDUE SO4 A 1003
source : AC4

24) chain A
residue 273
type
ligand
sequence D
description BINDING SITE FOR RESIDUE SO4 A 1003
source : AC4

25) chain A
residue 274
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE SO4 A 1003
source : AC4

26) chain A
residue 275
type
ligand
sequence V
description BINDING SITE FOR RESIDUE SO4 A 1003
source : AC4

27) chain A
residue 276
type
ligand
sequence F
description BINDING SITE FOR RESIDUE SO4 A 1003
source : AC4

28) chain A
residue 285
type
ligand
sequence A
description BINDING SITE FOR RESIDUE SO4 A 1003
source : AC4

29) chain A
residue 307
type
ligand
sequence R
description BINDING SITE FOR RESIDUE SO4 A 1003
source : AC4

30) chain A
residue 38
type ACT_SITE
ligand
sequence V
description
source Swiss-Prot : SWS_FT_FI1

31) chain A
residue 226
type ACT_SITE
ligand
sequence S
description
source Swiss-Prot : SWS_FT_FI1

32) chain A
residue 13
type binding
ligand 0M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
sequence Q
description (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0M3_4gja_A_1001

33) chain A
residue 30
type binding
ligand 0M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
sequence V
description (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0M3_4gja_A_1001

34) chain A
residue 32
type binding
ligand 0M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
sequence D
description (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0M3_4gja_A_1001

35) chain A
residue 34-35
type binding
ligand 0M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
sequence GS
description (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0M3_4gja_A_1001

36) chain A
residue 74-77
type binding
ligand 0M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
sequence RYST
description (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0M3_4gja_A_1001

37) chain A
residue 111-112
type binding
ligand 0M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
sequence PF
description (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0M3_4gja_A_1001

38) chain A
residue 114-115
type binding
ligand 0M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
sequence LA
description (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0M3_4gja_A_1001

39) chain A
residue 117
type binding
ligand 0M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
sequence F
description (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0M3_4gja_A_1001

40) chain A
residue 120
type binding
ligand 0M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
sequence V
description (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0M3_4gja_A_1001

41) chain A
residue 213
type binding
ligand 0M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
sequence L
description (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0M3_4gja_A_1001

42) chain A
residue 215
type binding
ligand 0M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
sequence D
description (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0M3_4gja_A_1001

43) chain A
residue 217-219
type binding
ligand 0M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
sequence GAS
description (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0M3_4gja_A_1001

44) chain A
residue 289-292
type binding
ligand 0M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
sequence MDIP
description (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0M3_4gja_A_1001

45) chain A
residue 295
type binding
ligand 0M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
sequence T
description (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0M3_4gja_A_1001

46) chain A
residue 66-67
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence HN
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4gja_A_1000

47) chain A
residue 69
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence T
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4gja_A_1000

48) chain A
residue 100
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence M
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4gja_A_1000


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