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3N84

Crystal Structure of the Grb2 SH2 Domain in Complex with a 23-Membered Macrocyclic Ligand Having the Sequence pYVNVP

Functional Information from PDB Data
site_idAC1
Number of Residues5
DetailsBINDING SITE FOR RESIDUE CL A 9
ChainResidue
ATRP121
AVAL122
AVAL123
AARG142
AHOH326

site_idAC2
Number of Residues1
DetailsBINDING SITE FOR RESIDUE CL A 10
ChainResidue
ASER139

site_idAC3
Number of Residues5
DetailsBINDING SITE FOR RESIDUE GOL B 6
ChainResidue
BHOH716
DLYS69
BGLU54
BMET55
BHOH247

site_idAC4
Number of Residues5
DetailsBINDING SITE FOR RESIDUE MG C 8
ChainResidue
CTRP121
CVAL122
CVAL123
CARG142
CHOH727

site_idAC5
Number of Residues10
DetailsBINDING SITE FOR RESIDUE GOL D 3
ChainResidue
DASP80
DGLY102
DHOH164
DHOH183
EHOH47
EARG112
EASP113
EPHE119
EHOH179
EHOH521

site_idAC6
Number of Residues9
DetailsBINDING SITE FOR RESIDUE GOL E 1
ChainResidue
APHE95
AARG112
ATYR118
AHOH214
EGLY93
EPHE95
EVAL110
EARG112
EHOH415

site_idAC7
Number of Residues8
DetailsBINDING SITE FOR RESIDUE GOL F 2
ChainResidue
BASP80
BGLY102
BHOH170
BHOH200
FHOH48
FARG112
FASP113
FPHE119

site_idAC8
Number of Residues9
DetailsBINDING SITE FOR RESIDUE GOL F 4
ChainResidue
CPHE95
CARG112
CTYR118
CHOH483
FGLY93
FPHE95
FVAL110
FARG112
FHOH538

site_idAC9
Number of Residues6
DetailsBINDING SITE FOR RESIDUE GOL F 7
ChainResidue
EHOH189
FARG67
FSER90
FHOH282
FHOH288
LPTR1

site_idBC1
Number of Residues6
DetailsBINDING SITE FOR RESIDUE GOL K 7
ChainResidue
EARG67
ESER90
EHOH343
FHOH301
KPTR1
KHOH335

site_idBC2
Number of Residues22
DetailsBINDING SITE FOR CHAIN G OF 23-MEMBERED PEPTIDE-LIKE MACROCYCLIC LIGAND
ChainResidue
AHOH42
AARG67
AARG86
ASER88
ASER90
ASER96
AGLN106
AHIS107
APHE108
ALYS109
ALEU120
ATRP121
AASN143
AHOH165
FGLN144
GHOH67
GHOH82
GHOH114
GHOH226
GHOH227
GHOH613
LVAL2

site_idBC3
Number of Residues23
DetailsBINDING SITE FOR CHAIN H OF 23-MEMBERED PEPTIDE-LIKE MACROCYCLIC LIGAND
ChainResidue
BLEU120
BTRP121
BASN143
EMET52
HHOH84
HHOH94
HHOH256
HHOH294
HHOH546
LPRO5
AGLN144
AGLN162
AHOH179
AHOH457
BARG67
BARG86
BSER88
BSER90
BSER96
BGLN106
BHIS107
BPHE108
BLYS109

site_idBC4
Number of Residues21
DetailsBINDING SITE FOR CHAIN I OF 23-MEMBERED PEPTIDE-LIKE MACROCYCLIC LIGAND
ChainResidue
CHOH32
CARG67
CARG86
CSER88
CSER90
CSER96
CGLN106
CHIS107
CPHE108
CLYS109
CLEU120
CTRP121
CSER141
EGLN144
EHOH177
IHOH7
IHOH134
IHOH151
IHOH159
IHOH185
IHOH400

site_idBC5
Number of Residues21
DetailsBINDING SITE FOR CHAIN J OF 23-MEMBERED PEPTIDE-LIKE MACROCYCLIC LIGAND
ChainResidue
CGLN144
DARG67
DARG86
DSER88
DSER90
DSER96
DHIS107
DPHE108
DLYS109
DLEU120
DTRP121
DASN143
DHOH410
JHOH41
JHOH87
JHOH138
JHOH396
JHOH406
JHOH428
JHOH430
KPRO5

site_idBC6
Number of Residues22
DetailsBINDING SITE FOR CHAIN K OF 23-MEMBERED PEPTIDE-LIKE MACROCYCLIC LIGAND
ChainResidue
DGLN144
DHOH188
EHOH8
EARG67
EARG86
ESER88
ESER90
ESER96
EGLN106
EHIS107
EPHE108
ELYS109
ELEU120
ETRP121
EHOH631
EHOH691
JVAL2
KGOL7
KHOH131
KHOH512
KHOH514
KHOH606

site_idBC7
Number of Residues25
DetailsBINDING SITE FOR CHAIN L OF 23-MEMBERED PEPTIDE-LIKE MACROCYCLIC LIGAND
ChainResidue
BGLN106
BGLN144
BHOH168
BHOH557
BHOH661
FGOL7
FHOH28
FARG67
FARG86
FSER88
FSER90
FSER96
FGLN106
FHIS107
FPHE108
FLYS109
FLEU120
FTRP121
FASN143
FHOH185
GPRO5
HVAL2
HHOH550
LHOH152
LHOH292

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues552
DetailsDomain: {"description":"SH2","evidences":[{"source":"PROSITE-ProRule","id":"PRU00191","evidenceCode":"ECO:0000255"}]}
ChainResidueDetails

site_idSWS_FT_FI2
Number of Residues6
DetailsModified residue: {"description":"N6-acetyllysine","evidences":[{"source":"PubMed","id":"19608861","evidenceCode":"ECO:0007744"}]}
ChainResidueDetails

site_idSWS_FT_FI3
Number of Residues12
DetailsCross-link: {"description":"Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin)","evidences":[{"source":"PubMed","id":"34348893","evidenceCode":"ECO:0000269"}]}
ChainResidueDetails

246704

PDB entries from 2025-12-24

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