Structure of PDB 3d6g Chain B Binding Site BS02

Receptor Information
>3d6g Chain B (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVH
NAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKT
ISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNG
QPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNH
YTQKSLSLS
Ligand information
Ligand IDX12
InChIInChI=1S/C96H153N31O25/c1-50(128)74(124-78(138)62(97)15-11-41-112-93(101)102)89(149)120-69(45-54-22-30-58(132)31-23-54)84(144)110-39-9-5-19-66(118-87(147)71(47-56-26-34-60(134)35-27-56)122-91(151)76(52(3)130)126-80(140)64(99)17-13-43-114-95(105)106)82(142)109-38-8-6-20-67(83(143)116-49-73(136)137)117-86(146)68(119-88(148)72(48-57-28-36-61(135)37-29-57)123-92(152)77(53(4)131)127-81(141)65(100)18-14-44-115-96(107)108)21-7-10-40-111-85(145)70(46-55-24-32-59(133)33-25-55)121-90(150)75(51(2)129)125-79(139)63(98)16-12-42-113-94(103)104/h22-37,50-53,62-72,74-77,128-135H,5-21,38-49,97-100H2,1-4H3,(H,109,142)(H,110,144)(H,111,145)(H,116,143)(H,117,146)(H,118,147)(H,119,148)(H,120,149)(H,121,150)(H,122,151)(H,123,152)(H,124,138)(H,125,139)(H,126,140)(H,127,141)(H,136,137)(H4,101,102,112)(H4,103,104,113)(H4,105,106,114)(H4,107,108,115)/t50-,51-,52-,53-,62-,63-,64-,65-,66+,67+,68+,69-,70-,71-,72-,74-,75-,76-,77-/m1/s1
InChIKeyGFRBISAVUSZQEP-GABXEQJVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7[H]/N=C(\N)/NCCC[C@H](C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](Cc1ccc(cc1)O)C(=O)NCCCC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCCCNC(=O)[C@@H](Cc2ccc(cc2)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN/C(=N/[H])/N)N)NC(=O)[C@@H](Cc3ccc(cc3)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN/C(=N\[H])/N)N)NC(=O)[C@@H](Cc4ccc(cc4)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN/C(=N\[H])/N)N)N
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(Cc1ccc(cc1)O)C(=O)NCCCCC(C(=O)NCCCCC(C(=O)NCC(=O)O)NC(=O)C(CCCCNC(=O)C(Cc2ccc(cc2)O)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(Cc3ccc(cc3)O)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(Cc4ccc(cc4)O)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(CCCNC(=N)N)N)O
CACTVS 3.385C[C@@H](O)[C@@H](NC(=O)[C@H](N)CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCC[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)NC(=O)[C@@H](Cc4ccc(O)cc4)NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)NCC(O)=O
CACTVS 3.385C[CH](O)[CH](NC(=O)[CH](N)CCCNC(N)=N)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCCCC[CH](NC(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCCCC[CH](NC(=O)[CH](CCCCNC(=O)[CH](Cc3ccc(O)cc3)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCC(O)=O
FormulaC96 H153 N31 O25
Name2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain3d6g Chain B Residue 446 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3d6g Structural characterization of a Protein A mimetic peptide dendrimer bound to human IgG.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		T250 L251 I253 H310 H435
Binding residue
(residue number reindexed from 1)		T15 L16 I18 H75 H200
Annotation score1
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:3d6g, PDBe:3d6g, PDBj:3d6g
PDBsum3d6g
PubMed19924842
UniProtP01857|IGHG1_HUMAN Immunoglobulin heavy constant gamma 1 (Gene Name=IGHG1)

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