4GJA

Crystal structure of renin in complex with NVP-AYL747 (compound 5)

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Functional Information from GO Data

ChainGOidnamespacecontents
A0045177cellular_componentapical part of cell
A0005737cellular_componentcytoplasm
A0005576cellular_componentextracellular region
A0005615cellular_componentextracellular space
A0005886cellular_componentplasma membrane
A0004190molecular_functionaspartic-type endopeptidase activity
A0005159molecular_functioninsulin-like growth factor receptor binding
A0008233molecular_functionpeptidase activity
A0005102molecular_functionsignaling receptor binding
A0050435biological_processamyloid-beta metabolic process
A0002003biological_processangiotensin maturation
A0048469biological_processcell maturation
A0035690biological_processcellular response to drug
A0042756biological_processdrinking behavior
A0009755biological_processhormone-mediated signaling pathway
A0001822biological_processkidney development
A0008584biological_processmale gonad development
A0001823biological_processmesonephros development
A0006508biological_processproteolysis
A0008217biological_processregulation of blood pressure
A0043408biological_processregulation of MAPK cascade
A0002018biological_processrenin-angiotensin regulation of aldosterone production
A0051591biological_processresponse to cAMP
A0070305biological_processresponse to cGMP
A0035902biological_processresponse to immobilization stress
A0032496biological_processresponse to lipopolysaccharide
B0045177cellular_componentapical part of cell
B0005737cellular_componentcytoplasm
B0005576cellular_componentextracellular region
B0005615cellular_componentextracellular space
B0005886cellular_componentplasma membrane
B0004190molecular_functionaspartic-type endopeptidase activity
B0005159molecular_functioninsulin-like growth factor receptor binding
B0008233molecular_functionpeptidase activity
B0005102molecular_functionsignaling receptor binding
B0050435biological_processamyloid-beta metabolic process
B0002003biological_processangiotensin maturation
B0048469biological_processcell maturation
B0035690biological_processcellular response to drug
B0042756biological_processdrinking behavior
B0009755biological_processhormone-mediated signaling pathway
B0001822biological_processkidney development
B0008584biological_processmale gonad development
B0001823biological_processmesonephros development
B0006508biological_processproteolysis
B0008217biological_processregulation of blood pressure
B0043408biological_processregulation of MAPK cascade
B0002018biological_processrenin-angiotensin regulation of aldosterone production
B0051591biological_processresponse to cAMP
B0070305biological_processresponse to cGMP
B0035902biological_processresponse to immobilization stress
B0032496biological_processresponse to lipopolysaccharide
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Functional Information from PDB Data

site_idNumber of ResiduesDetails
AC15BINDING SITE FOR RESIDUE NAG A 1000
ChainResidue
AASN67
AMET100
AHOH1168
AHOH1180
AHOH1197

AC214BINDING SITE FOR RESIDUE 0M3 A 1001
ChainResidue
AGLN13
AASP32
AGLY34
ATYR75
ASER76
ATHR77
AVAL120
AASP215
AGLY217
AMET289
AILE291
APRO292
AHOH1102
AHOH1202

AC37BINDING SITE FOR RESIDUE SO4 A 1002
ChainResidue
ATHR12
AGLN13
ATYR14
AVAL30
ATHR216
AGLY217
AALA218

AC49BINDING SITE FOR RESIDUE SO4 A 1003
ChainResidue
AASP11
AALA272
AASP273
ATYR274
AVAL275
APHE276
AALA285
AARG307
AHOH1111

AC52BINDING SITE FOR RESIDUE NAG B 1000
ChainResidue
BASN67
BMET100

AC613BINDING SITE FOR RESIDUE 0M3 B 1001
ChainResidue
BGLN13
BASP32
BGLY34
BTYR75
BSER76
BTHR77
BVAL120
BASP215
BGLY217
BILE291
BPRO292
BHOH1151
BHOH1198

AC77BINDING SITE FOR RESIDUE SO4 B 1002
ChainResidue
BTHR12
BGLN13
BTYR14
BVAL30
BTHR216
BGLY217
BALA218

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Functional Information from PDB atom coordinates for the "HETATM" binding sites

site_idNumber of ResiduesDetails
0M3_4gja_A_100125(3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
ChainResidueligand
AGLN130M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
AVAL300M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
AASP320M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
AGLY34-SER350M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
AARG74-THR770M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
APRO111-PHE1120M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
ALEU114-ALA1150M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
APHE1170M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
AVAL1200M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
ALEU2130M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
AASP2150M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
AGLY217-SER2190M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
AMET289-PRO2920M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
ATHR2950M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE

NAG_4gja_A_10004N-ACETYL-D-GLUCOSAMINE binding site
ChainResidueligand
AHIS66-ASN67NAG: N-ACETYL-D-GLUCOSAMINE
ATHR69NAG: N-ACETYL-D-GLUCOSAMINE
AMET100NAG: N-ACETYL-D-GLUCOSAMINE

0M3_4gja_B_100125(3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE binding site
ChainResidueligand
BGLN130M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
BVAL300M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
BASP320M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
BGLY34-SER350M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
BARG74-THR770M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
BPRO111-PHE1120M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
BLEU114-ALA1150M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
BPHE1170M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
BVAL1200M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
BLEU2130M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
BASP2150M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
BGLY217-SER2190M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
BMET289-PRO2920M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE
BTHR2950M3: (3S,5R)-N-(2,2-DIPHENYLETHYL)-5-{[(4-METHYLPHENYL)SULFONYL]AMINO}PIPERIDINE-3-CARBOXAMIDE

NAG_4gja_B_10004N-ACETYL-D-GLUCOSAMINE binding site
ChainResidueligand
BHIS66-ASN67NAG: N-ACETYL-D-GLUCOSAMINE
BTHR69NAG: N-ACETYL-D-GLUCOSAMINE
BMET100NAG: N-ACETYL-D-GLUCOSAMINE

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Functional Information from PROSITE/UniProt

site_idNumber of ResiduesDetails
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Functional Information from SwissProt/UniProt

site_idNumber of ResiduesDetails
SWS_FT_FI12
ChainResidueDetails
AASP38
AASP226

SWS_FT_FI22
ChainResidueDetails
BASP38
BASP226

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Catalytic Information from CSA

site_idNumber of ResiduesDetails