eF-site ID 4gjc-B
PDB Code 4gjc
Chain B

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Title Crystal structure of renin in complex with NVP-BCH965 (compound 9)
Classification HYDROLASE/HYDROLASE INHIBITOR
Compound Renin
Source Homo sapiens (Human) (RENI_HUMAN)
Sequence B:  LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTG
SSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELT
LRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFM
LAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSF
YYNRDSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQI
QMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLM
EALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSAD
YVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKF
YTEFDRRNNRIGFALAR
Description (1)  Renin (E.C.3.4.23.15)


Functional site

1) chain B
residue 67
type
ligand
sequence N
description BINDING SITE FOR RESIDUE NAG B 1000
source : AC5

2) chain B
residue 100
type
ligand
sequence M
description BINDING SITE FOR RESIDUE NAG B 1000
source : AC5

3) chain B
residue 13
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE 0MJ B 1001
source : AC6

4) chain B
residue 32
type
ligand
sequence D
description BINDING SITE FOR RESIDUE 0MJ B 1001
source : AC6

5) chain B
residue 34
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 0MJ B 1001
source : AC6

6) chain B
residue 75
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE 0MJ B 1001
source : AC6

7) chain B
residue 76
type
ligand
sequence S
description BINDING SITE FOR RESIDUE 0MJ B 1001
source : AC6

8) chain B
residue 77
type
ligand
sequence T
description BINDING SITE FOR RESIDUE 0MJ B 1001
source : AC6

9) chain B
residue 120
type
ligand
sequence V
description BINDING SITE FOR RESIDUE 0MJ B 1001
source : AC6

10) chain B
residue 215
type
ligand
sequence D
description BINDING SITE FOR RESIDUE 0MJ B 1001
source : AC6

11) chain B
residue 217
type
ligand
sequence G
description BINDING SITE FOR RESIDUE 0MJ B 1001
source : AC6

12) chain B
residue 291
type
ligand
sequence I
description BINDING SITE FOR RESIDUE 0MJ B 1001
source : AC6

13) chain B
residue 292
type
ligand
sequence P
description BINDING SITE FOR RESIDUE 0MJ B 1001
source : AC6

14) chain B
residue 12
type
ligand
sequence T
description BINDING SITE FOR RESIDUE SO4 B 1002
source : AC7

15) chain B
residue 13
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE SO4 B 1002
source : AC7

16) chain B
residue 14
type
ligand
sequence Y
description BINDING SITE FOR RESIDUE SO4 B 1002
source : AC7

17) chain B
residue 30
type
ligand
sequence V
description BINDING SITE FOR RESIDUE SO4 B 1002
source : AC7

18) chain B
residue 216
type
ligand
sequence T
description BINDING SITE FOR RESIDUE SO4 B 1002
source : AC7

19) chain B
residue 217
type
ligand
sequence G
description BINDING SITE FOR RESIDUE SO4 B 1002
source : AC7

20) chain B
residue 218
type
ligand
sequence A
description BINDING SITE FOR RESIDUE SO4 B 1002
source : AC7

21) chain B
residue 38
type ACT_SITE
ligand
sequence V
description
source Swiss-Prot : SWS_FT_FI2

22) chain B
residue 226
type ACT_SITE
ligand
sequence S
description
source Swiss-Prot : SWS_FT_FI2

23) chain B
residue 13
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence Q
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

24) chain B
residue 30
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence V
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

25) chain B
residue 32
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence D
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

26) chain B
residue 34-35
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence GS
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

27) chain B
residue 39
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence W
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

28) chain B
residue 74-77
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence RYST
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

29) chain B
residue 111-112
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence PF
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

30) chain B
residue 114-115
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence LA
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

31) chain B
residue 117
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence F
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

32) chain B
residue 120
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence V
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

33) chain B
residue 213
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence L
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

34) chain B
residue 215
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence D
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

35) chain B
residue 217-218
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence GA
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

36) chain B
residue 289-292
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence MDIP
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

37) chain B
residue 295
type binding
ligand 0MJ: (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE
sequence T
description (3S,5R)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}-N-(9H-XANTHEN-9-YLMETHYL)PIPERIDINE-3-CARBOXAMIDE binding site
source pdb_hetatom : 0MJ_4gjc_B_1001

38) chain B
residue 66-67
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence HN
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4gjc_B_1000

39) chain B
residue 69
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence T
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4gjc_B_1000

40) chain B
residue 100
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence M
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4gjc_B_1000

41) chain B
residue 131
type binding
ligand NAG: N-ACETYL-D-GLUCOSAMINE
sequence G
description N-ACETYL-D-GLUCOSAMINE binding site
source pdb_hetatom : NAG_4gjc_B_1000


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