eF-site ID 4gja-AB PDB Code 4gja Chain A, B click to enlarge 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 B:  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 B residue 67 type ligand sequence N description BINDING SITE FOR RESIDUE NAG B 1000 source : AC5 31) chain B residue 100 type ligand sequence M description BINDING SITE FOR RESIDUE NAG B 1000 source : AC5 32) chain B residue 13 type ligand sequence Q description BINDING SITE FOR RESIDUE 0M3 B 1001 source : AC6 33) chain B residue 32 type ligand sequence D description BINDING SITE FOR RESIDUE 0M3 B 1001 source : AC6 34) chain B residue 34 type ligand sequence G description BINDING SITE FOR RESIDUE 0M3 B 1001 source : AC6 35) chain B residue 75 type ligand sequence Y description BINDING SITE FOR RESIDUE 0M3 B 1001 source : AC6 36) chain B residue 76 type ligand sequence S description BINDING SITE FOR RESIDUE 0M3 B 1001 source : AC6 37) chain B residue 77 type ligand sequence T description BINDING SITE FOR RESIDUE 0M3 B 1001 source : AC6 38) chain B residue 120 type ligand sequence V description BINDING SITE FOR RESIDUE 0M3 B 1001 source : AC6 39) chain B residue 215 type ligand sequence D description BINDING SITE FOR RESIDUE 0M3 B 1001 source : AC6 40) chain B residue 217 type ligand sequence G description BINDING SITE FOR RESIDUE 0M3 B 1001 source : AC6 41) chain B residue 291 type ligand sequence I description BINDING SITE FOR RESIDUE 0M3 B 1001 source : AC6 42) chain B residue 292 type ligand sequence P description BINDING SITE FOR RESIDUE 0M3 B 1001 source : AC6 43) chain B residue 12 type ligand sequence T description BINDING SITE FOR RESIDUE SO4 B 1002 source : AC7 44) chain B residue 13 type ligand sequence Q description BINDING SITE FOR RESIDUE SO4 B 1002 source : AC7 45) chain B residue 14 type ligand sequence Y description BINDING SITE FOR RESIDUE SO4 B 1002 source : AC7 46) chain B residue 30 type ligand sequence V description BINDING SITE FOR RESIDUE SO4 B 1002 source : AC7 47) chain B residue 216 type ligand sequence T description BINDING SITE FOR RESIDUE SO4 B 1002 source : AC7 48) chain B residue 217 type ligand sequence G description BINDING SITE FOR RESIDUE SO4 B 1002 source : AC7 49) chain B residue 218 type ligand sequence A description BINDING SITE FOR RESIDUE SO4 B 1002 source : AC7 50) chain A residue 38 type ACT_SITE ligand sequence V description source Swiss-Prot : SWS_FT_FI1 51) chain A residue 226 type ACT_SITE ligand sequence S description source Swiss-Prot : SWS_FT_FI1 52) chain B residue 38 type ACT_SITE ligand sequence V description source Swiss-Prot : SWS_FT_FI2 53) chain B residue 226 type ACT_SITE ligand sequence S description source Swiss-Prot : SWS_FT_FI2 54) 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 55) 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 56) 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 57) 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 58) 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 59) 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 60) 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 61) 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 62) 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 63) 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 64) 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 65) 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 66) 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 67) 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 68) 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 69) 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 70) 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 71) chain B 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_B_1001 72) chain B 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_B_1001 73) chain B 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_B_1001 74) chain B 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_B_1001 75) chain B 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_B_1001 76) chain B 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_B_1001 77) chain B 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_B_1001 78) chain B 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_B_1001 79) chain B 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_B_1001 80) chain B 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_B_1001 81) chain B 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_B_1001 82) chain B 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_B_1001 83) chain B 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_B_1001 84) chain B 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_B_1001 85) 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_4gja_B_1000 86) 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_4gja_B_1000 87) 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_4gja_B_1000

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