Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T96079 | Target Info | |||
| Target Name | C-X-C chemokine receptor type 4 (CXCR4) | ||||
| Synonyms | Stromal cell-derived factor 1 receptor; SDF-1 receptor; NPYRL; Lipopolysaccharide-associated protein 3; Leukocyte-derived seven transmembrane domain receptor; LPS-associated protein 3; LESTR; LCR1; LAP-3; HM89; Fusin; FB22; Chemokine receptor CXCR4; CXCR-4; CXC-R4; CD184 antigen; CD184 | ||||
| Target Type | Successful Target | ||||
| Gene Name | CXCR4 | ||||
| Biochemical Class | GPCR rhodopsin | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Isothiourea-1t | Ligand Info | |||
| Canonical SMILES | CC1(CN2C(=CSC2=N1)CSC(=NC3CCCCC3)NC4CCCCC4)C | ||||
| InChI | 1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23) | ||||
| InChIKey | OOSUDWRRWZVFEB-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 25147749 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3OE9 Crystal structure of the chemokine CXCR4 receptor in complex with a small molecule antagonist IT1t in P1 spacegroup | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
CFRNFNKIFL
41 PTIYSIIFLT51 GIVGNGLVIL61 VMGYQKKLRS71 MTDKYRLHLS81 VADLLFVITL 91 PFWAVDAVAN101 WYFGNFLCKA111 VHVIYTVNLY121 SSVWILAFIS131 LDRYLAIVHA 141 TNSQRPRKLL151 AEKVVYVGVW161 IPALLLTIPD171 FIFANVSEAD181 DRYICDRFYP 191 NDLWVVVFQF201 QHIMVGLILP211 GIVILSCYCI221 IISKLSHNIF1004 EMLRIDEGLR 1014 LKIYKGYYTI1027 GIGHLLTKSP1037 SLNAAKSELD1047 KAIGRNTNGV1057 ITKDEAEKLF 1067 NQDVDAAVRG1077 ILRNAKLKPV1087 YDSLDAVRRA1097 ALINMVFQMG1107 ETGVAGFTNS 1117 LRMLQQKRWD1127 EAAVNLAKSR1137 WYNQTPNRAK1147 RVITTFRTGT1157 WDAYKALKPT 241 VILILAFFAC251 WLPYYIGISI261 DSFILLEIIK271 CEFENTVHKW283 ISITEALAFF 293 HCCLNPILYA303
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| PDB ID: 3ODU The 2.5 A structure of the CXCR4 chemokine receptor in complex with small molecule antagonist IT1t | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [1] |
| PDB Sequence |
PCFREENANF
36 NKIFLPTIYS46 IIFLTGIVGN56 GLVILVMGYQ66 KKLRSMTDKY76 RLHLSVADLL 86 FVITLPFWAV96 DAVANWYFGN106 FLCKAVHVIY116 TVNLYSSVWI126 LAFISLDRYL 136 AIVHATNSQR146 PRKLLAEKVV156 YVGVWIPALL166 LTIPDFIFAN176 VSEADDRYIC 186 DRFYPNDLWV196 VVFQFQHIMV206 GLILPGIVIL216 SCYCIIISKL226 SHSGSNIFEM 1006 LRIDEGLRLK1016 IYKDTEGYYT1026 IGIGHLLTKS1036 PSLNAAKSEL1046 DKAIGRNTNG 1056 VITKDEAEKL1066 FNQDVDAAVR1076 GILRNAKLKP1086 VYDSLDAVRR1096 AALINMVFQM 1106 GETGVAGFTN1116 SLRMLQQKRW1126 DEAAVNLAKS1136 RWYNQTPNRA1146 KRVITTFRTG 1156 TWDAYGSKGH232 QKRKALKTTV242 ILILAFFACW252 LPYYIGISID262 SFILLEIIKQ 272 GCEFENTVHK282 WISITEALAF292 FHCCLNPILY302 AFLGAKFKTS312 AQHALTSGRP 322 LEVLFQ
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| PDB ID: 3OE8 Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in P1 spacegroup | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | Yes | [1] |
| PDB Sequence |
PCNFNKIFLP
42 TIYSIIFLTG52 IVGNGLVILV62 MGYQKKLRSM72 TDKYRLHLSV82 ADLLFVITLP 92 FWAVDAVANW102 YFGNFLCKAV112 HVIYTVNLYS122 SVWILAFISL132 DRYLAIVHAT 142 NSQRPRKLLA152 EKVVYVGVWI162 PALLLTIPDF172 IFANVSEADD182 RYICDRFYPN 192 DLWVVVFQFQ202 HIMVGLILPG212 IVILSCYCII222 ISKLSHSGSN1002 IFEMLRIDEG 1012 LRLKIYKDTE1022 GYYTIGIGHL1032 LTKSPSLNAA1042 KSELDKAIGR1052 NTNGVITKDE 1062 AEKLFNQDVD1072 AAVRGILRNA1082 KLKPVYDSLD1092 AVRRAALINM1102 VFQMGETGVA 1112 GFTNSLRMLQ1122 QKRWDEAAVN1132 LAKSRWYNQT1142 PNRAKRVITT1152 FRTGTWDAYH 232 QKRKALKTTV242 ILILAFFACW252 LPYYIGISID262 SFILLEIIKQ272 GCEFENTVHK 282 WISITEALAF292 FHCCLNPILY302 AFL
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| PDB ID: 3OE6 Crystal structure of the CXCR4 chemokine receptor in complex with a small molecule antagonist IT1t in I222 spacegroup | ||||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
NFNKIFLPTI
44 YSIIFLTGIV54 GNGLVILVMG64 YQKKLRSMTD74 KYRLHLSVAD84 LLFVITLPFW 94 AVDAVANWYF104 GNFLCKAVHV114 IYTVNLYSSV124 WILAFISLDR134 YLAIVHATNS 144 QRPRKLLAEK154 VVYVGVWIPA164 LLLTIPDFIF174 ANVSEADDRY184 ICDRFYPNDL 194 WVVVFQFQHI204 MVGLILPGIV214 ILSCYCIIIS224 KLDEGLRLKI1017 YKDTEGYYTI 1027 GIGHLLTKSP1037 SLNAAKSELD1047 KAIGRNTNGV1057 ITKDEAEKLF1067 NQDVDAAVRG 1077 ILRNAKLKPV1087 YDSLDAVRRA1097 ALINMVFQMG1107 ETGVAGFSLR1119 MLQQKRWDEA 1129 AVNLAKSRWY1139 NQTPNRAKRV1149 ITTFRTGTWD1159 RKALKTTVIL244 ILAFFACWLP 254 YYIGISIDSF264 ILLEIIKQGC274 EFENTVHKWI284 SITEALAFFH294 CCLNPILYAF 304 LGAKFKTS
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Click to Show 3D Structure of This Binding Site
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| References | Top | ||||
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| REF 1 | Structures of the CXCR4 chemokine GPCR with small-molecule and cyclic peptide antagonists. Science. 2010 Nov 19;330(6007):1066-71. | ||||
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