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3DQS

Structure of endothelial NOS heme domain in complex with a inhibitor (+-)-N1-{cis-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(4'-chlorobenzyl)ethane-1,2-diamine

Functional Information from GO Data
ChainGOidnamespacecontents
A0004517molecular_functionnitric-oxide synthase activity
A0006809biological_processnitric oxide biosynthetic process
A0020037molecular_functionheme binding
B0004517molecular_functionnitric-oxide synthase activity
B0006809biological_processnitric oxide biosynthetic process
B0020037molecular_functionheme binding
Functional Information from PDB Data
site_idAC1
Number of Residues4
DetailsBINDING SITE FOR RESIDUE CAC A 850
ChainResidue
ATRP324
ACYS384
AARG440
AGLY441

site_idAC2
Number of Residues7
DetailsBINDING SITE FOR RESIDUE ACT A 860
ChainResidue
AHOH1049
AHOH1123
AGLY188
ATRP358
AVAL420
ASER428
AHOH1040

site_idAC3
Number of Residues4
DetailsBINDING SITE FOR RESIDUE ZN A 900
ChainResidue
ACYS96
ACYS101
BCYS96
BCYS101

site_idAC4
Number of Residues3
DetailsBINDING SITE FOR RESIDUE CAC B 850
ChainResidue
BTYR83
BTRP324
BCYS384

site_idAC5
Number of Residues5
DetailsBINDING SITE FOR RESIDUE ACT B 860
ChainResidue
BTRP358
BVAL420
BSER428
BHOH1098
BHOH1099

site_idAC6
Number of Residues16
DetailsBINDING SITE FOR RESIDUE HEM A 700
ChainResidue
ATRP180
AARG185
ACYS186
AVAL187
ASER228
AMET341
APHE355
ASER356
ATRP358
ATRP449
ATYR477
AH4B760
AJI3800
AHOH919
AHOH1007
AHOH1057

site_idAC7
Number of Residues12
DetailsBINDING SITE FOR RESIDUE H4B A 760
ChainResidue
ASER104
AARG367
AALA448
ATRP449
AHEM700
AGOL880
AHOH919
AHOH941
AHOH1054
BTRP447
BPHE462
BHOH890

site_idAC8
Number of Residues16
DetailsBINDING SITE FOR RESIDUE JI3 A 800
ChainResidue
ALEU107
AGLN249
APRO336
AVAL338
APHE355
AGLY357
ATRP358
ATYR359
AGLU363
ATRP449
ATYR477
AHEM700
AGOL880
AHOH901
AHOH1133
BTRP76

site_idAC9
Number of Residues16
DetailsBINDING SITE FOR RESIDUE HEM B 700
ChainResidue
BTRP180
BARG185
BCYS186
BSER228
BMET341
BPHE355
BSER356
BTRP358
BGLU363
BTRP449
BTYR477
BH4B760
BJI3800
BHOH941
BHOH988
BHOH992

site_idBC1
Number of Residues12
DetailsBINDING SITE FOR RESIDUE H4B B 760
ChainResidue
ATRP447
APHE462
AGLU465
AHOH967
BSER104
BARG367
BALA448
BTRP449
BHEM700
BGOL880
BHOH919
BHOH988

site_idBC2
Number of Residues12
DetailsBINDING SITE FOR RESIDUE JI3 B 800
ChainResidue
BGLY357
BTRP358
BTYR359
BGLU363
BTYR477
BHEM700
BGOL880
BHOH881
ATRP76
BLEU107
BPRO336
BPHE355

site_idBC3
Number of Residues6
DetailsBINDING SITE FOR RESIDUE GOL A 880
ChainResidue
AARG367
AHIS373
ATRP449
AH4B760
AJI3800
BHOH890

site_idBC4
Number of Residues7
DetailsBINDING SITE FOR RESIDUE GOL B 880
ChainResidue
AHOH967
BVAL106
BARG367
BHIS373
BTRP449
BH4B760
BJI3800

Functional Information from PROSITE/UniProt
site_idPS60001
Number of Residues8
DetailsNOS Nitric oxide synthase (NOS) signature. RCVGRIqW
ChainResidueDetails
AARG185-TRP192

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues4
DetailsBINDING: BINDING => ECO:0000250|UniProtKB:P35228
ChainResidueDetails
ACYS96
ACYS101
BCYS96
BCYS101

site_idSWS_FT_FI2
Number of Residues20
DetailsBINDING: BINDING => ECO:0000250|UniProtKB:P29474
ChainResidueDetails
ATRP358
ATYR359
AGLU363
AASN368
AALA448
ATRP449
APHE462
ATYR477
BSER104
BGLN249
BTRP358
BTYR359
BGLU363
BASN368
BALA448
BTRP449
BPHE462
BTYR477
ASER104
AGLN249

site_idSWS_FT_FI3
Number of Residues2
DetailsBINDING: axial binding residue => ECO:0000250|UniProtKB:P29474
ChainResidueDetails
ACYS186
BCYS186

site_idSWS_FT_FI4
Number of Residues2
DetailsMOD_RES: Phosphoserine; by CDK5 => ECO:0000250|UniProtKB:P29474
ChainResidueDetails
ASER116
BSER116

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PDB entries from 2024-05-15

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