eF-site ID 4crf-A PDB Code 4crf Chain A click to enlarge Title Creating novel F1 inhibitors through fragment based lead generation and structure aided drug design Classification HYDROLASE Compound Coagulation factor XIa light chain Source (FA11_HUMAN) Sequence A:  IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWIL TAAHCFYGVESPKILRVYSGILNQAEIAEDTSFFGVQEII IHDQYKMAESGYDIALLKLETTVNYADSQRPISLPSKGDR NVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQK RYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVW HLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV Description Functional site 1) chain A residue 83 type sequence F description BINDING SITE FOR RESIDUE GOL A 1435 source : AC1 2) chain A residue 113 type sequence N description BINDING SITE FOR RESIDUE GOL A 1435 source : AC1 3) chain A residue 118 type sequence Q description BINDING SITE FOR RESIDUE GOL A 1435 source : AC1 4) chain A residue 192 type sequence K description BINDING SITE FOR RESIDUE GOL A 1435 source : AC1 5) chain A residue 37 type sequence S description BINDING SITE FOR RESIDUE GOL A 1436 source : AC2 6) chain A residue 115 type sequence A description BINDING SITE FOR RESIDUE GOL A 1437 source : AC3 7) chain A residue 214 type sequence S description BINDING SITE FOR RESIDUE GOL A 1437 source : AC3 8) chain A residue 215 type sequence W description BINDING SITE FOR RESIDUE GOL A 1437 source : AC3 9) chain A residue 38 type sequence H description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 10) chain A residue 39 type sequence L description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 11) chain A residue 57 type sequence H description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 12) chain A residue 143 type sequence Y description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 13) chain A residue 151 type sequence I description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 14) chain A residue 189 type sequence D description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 15) chain A residue 190 type sequence A description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 16) chain A residue 191 type sequence C description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 17) chain A residue 192 type sequence K description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 18) chain A residue 193 type sequence G description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 19) chain A residue 194 type sequence D description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 20) chain A residue 195 type sequence S description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 21) chain A residue 213 type sequence T description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 22) chain A residue 214 type sequence S description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 23) chain A residue 215 type sequence W description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 24) chain A residue 216 type sequence G description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 25) chain A residue 218 type sequence G description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 26) chain A residue 219 type sequence C description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 27) chain A residue 227 type sequence V description BINDING SITE FOR RESIDUE R9B A 1438 source : AC4 28) chain A residue 20 type sequence T description BINDING SITE FOR RESIDUE SO4 A 1439 source : AC5 29) chain A residue 21 type sequence A description BINDING SITE FOR RESIDUE SO4 A 1439 source : AC5 30) chain A residue 48 type sequence Q description BINDING SITE FOR RESIDUE SO4 A 1439 source : AC5 31) chain A residue 86 type sequence Q description BINDING SITE FOR RESIDUE SO4 A 1439 source : AC5 32) chain A residue 202 type sequence K description BINDING SITE FOR RESIDUE SO4 A 1440 source : AC6 33) chain A residue 203 type sequence W description BINDING SITE FOR RESIDUE SO4 A 1440 source : AC6 34) chain A residue 127 type sequence K description BINDING SITE FOR RESIDUE SO4 A 1441 source : AC7 35) chain A residue 127 type sequence K description BINDING SITE FOR RESIDUE SO4 A 1441 source : AC7 36) chain A residue 127 type sequence K description BINDING SITE FOR RESIDUE SO4 A 1441 source : AC7 37) chain A residue 130 type sequence R description BINDING SITE FOR RESIDUE SO4 A 1441 source : AC7 38) chain A residue 130 type sequence R description BINDING SITE FOR RESIDUE SO4 A 1441 source : AC7 39) chain A residue 130 type sequence R description BINDING SITE FOR RESIDUE SO4 A 1441 source : AC7 40) chain A residue 25 type sequence G description BINDING SITE FOR RESIDUE SO4 A 1442 source : AC8 41) chain A residue 27 type sequence W description BINDING SITE FOR RESIDUE SO4 A 1442 source : AC8 42) chain A residue 28 type sequence P description BINDING SITE FOR RESIDUE SO4 A 1442 source : AC8 43) chain A residue 71 type sequence I description BINDING SITE FOR RESIDUE SO4 A 1442 source : AC8 44) chain A residue 117 type sequence S description BINDING SITE FOR RESIDUE SO4 A 1442 source : AC8 45) chain A residue 76 type sequence E description BINDING SITE FOR RESIDUE CL A 1443 source : AC9 46) chain A residue 172 type sequence Y description BINDING SITE FOR RESIDUE CL A 1443 source : AC9 47) chain A residue 173 type sequence R description BINDING SITE FOR RESIDUE CL A 1443 source : AC9 48) chain A residue 174 type sequence H description BINDING SITE FOR RESIDUE CL A 1443 source : AC9 49) chain A residue 224 type sequence R description BINDING SITE FOR RESIDUE CL A 1443 source : AC9 50) chain A residue 113 type CARBOHYD sequence N description N-linked (GlcNAc...) (complex) asparagine => ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:19159218, ECO:0000269|PubMed:1998667, ECO:0000269|PubMed:25092234 source Swiss-Prot : SWS_FT_FI4 51) chain A residue 73 type CARBOHYD sequence N description N-linked (GlcNAc...) (complex) asparagine => ECO:0000269|PubMed:16335952, ECO:0000269|PubMed:19159218, ECO:0000269|PubMed:25092234 source Swiss-Prot : SWS_FT_FI3 52) chain A residue 170 type BINDING sequence K description source Swiss-Prot : SWS_FT_FI2 53) chain A residue 53-58 type prosite sequence LTAAHC description TRYPSIN_HIS Serine proteases, trypsin family, histidine active site. LTAAHC source prosite : PS00134 54) chain A residue 189-198 type prosite sequence DACKGDSGGP description TRYPSIN_SER Serine proteases, trypsin family, serine active site. DAckGDSGGPLS source prosite : PS00135 55) chain A residue 57 type ACT_SITE sequence H description Charge relay system source Swiss-Prot : SWS_FT_FI1 56) chain A residue 102 type ACT_SITE sequence D description Charge relay system source Swiss-Prot : SWS_FT_FI1 57) chain A residue 195 type ACT_SITE sequence S description Charge relay system source Swiss-Prot : SWS_FT_FI1

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