eF-site ID 3iej-AB PDB Code 3iej Chain A, B click to enlarge Title Pyrazole-based Cathepsin S Inhibitors with Arylalkynes as P1 Binding Elements Classification HYDROLASE Compound Cathepsin S Source Homo sapiens (Human) (CATS_HUMAN) Sequence A:  AALPDSVDWREKGCVTEVKYQGSCGASWAFSAVGALEAQL KLKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYI IDNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPY GREDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSC TQNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRM ARNKGNHCGIASFPSYPEILQ B:  ALPDSVDWREKGCVTEVKYQGSCGASWAFSAVGALEAQLK LKTGKLVSLSAQNLVDCSTEKYGNKGCNGGFMTTAFQYII DNKGIDSDASYPYKAMDQKCQYDSKYRAATCSKYTELPYG REDVLKEAVANKGPVSVGVDARHPSFFLYRSGVYYEPSCT QNVNHGVLVVGYGDLNGKEYWLVKNSWGHNFGEEGYIRMA RNKGNHCGIASFPSYPEILQG Description Functional site 1) chain A residue 23 type sequence G description BINDING SITE FOR RESIDUE 599 A 221 source : AC1 2) chain A residue 67 type sequence N description BINDING SITE FOR RESIDUE 599 A 221 source : AC1 3) chain A residue 68 type sequence G description BINDING SITE FOR RESIDUE 599 A 221 source : AC1 4) chain A residue 70 type sequence F description BINDING SITE FOR RESIDUE 599 A 221 source : AC1 5) chain A residue 71 type sequence M description BINDING SITE FOR RESIDUE 599 A 221 source : AC1 6) chain A residue 118 type sequence Y description BINDING SITE FOR RESIDUE 599 A 221 source : AC1 7) chain A residue 161 type sequence N description BINDING SITE FOR RESIDUE 599 A 221 source : AC1 8) chain A residue 162 type sequence V description BINDING SITE FOR RESIDUE 599 A 221 source : AC1 9) chain A residue 163 type sequence N description BINDING SITE FOR RESIDUE 599 A 221 source : AC1 10) chain A residue 164 type sequence H description BINDING SITE FOR RESIDUE 599 A 221 source : AC1 11) chain A residue 165 type sequence G description BINDING SITE FOR RESIDUE 599 A 221 source : AC1 12) chain A residue 211 type sequence F description BINDING SITE FOR RESIDUE 599 A 221 source : AC1 13) chain A residue 219 type sequence Q description BINDING SITE FOR RESIDUE 599 A 221 source : AC1 14) chain B residue 25 type sequence S description BINDING SITE FOR RESIDUE 599 B 221 source : AC2 15) chain B residue 67 type sequence N description BINDING SITE FOR RESIDUE 599 B 221 source : AC2 16) chain B residue 68 type sequence G description BINDING SITE FOR RESIDUE 599 B 221 source : AC2 17) chain B residue 70 type sequence F description BINDING SITE FOR RESIDUE 599 B 221 source : AC2 18) chain B residue 71 type sequence M description BINDING SITE FOR RESIDUE 599 B 221 source : AC2 19) chain B residue 118 type sequence Y description BINDING SITE FOR RESIDUE 599 B 221 source : AC2 20) chain B residue 161 type sequence N description BINDING SITE FOR RESIDUE 599 B 221 source : AC2 21) chain B residue 162 type sequence V description BINDING SITE FOR RESIDUE 599 B 221 source : AC2 22) chain B residue 163 type sequence N description BINDING SITE FOR RESIDUE 599 B 221 source : AC2 23) chain B residue 164 type sequence H description BINDING SITE FOR RESIDUE 599 B 221 source : AC2 24) chain B residue 165 type sequence G description BINDING SITE FOR RESIDUE 599 B 221 source : AC2 25) chain B residue 211 type sequence F description BINDING SITE FOR RESIDUE 599 B 221 source : AC2 26) chain B residue 219 type sequence Q description BINDING SITE FOR RESIDUE 599 B 221 source : AC2 27) chain B residue 220 type sequence G description BINDING SITE FOR RESIDUE 599 B 221 source : AC2 28) chain A residue 25 type ACT_SITE sequence S description ACT_SITE => ECO:0000250 source Swiss-Prot : SWS_FT_FI1 29) chain A residue 164 type ACT_SITE sequence H description ACT_SITE => ECO:0000250 source Swiss-Prot : SWS_FT_FI1 30) chain A residue 184 type ACT_SITE sequence N description ACT_SITE => ECO:0000250 source Swiss-Prot : SWS_FT_FI1 31) chain B residue 25 type ACT_SITE sequence S description ACT_SITE => ECO:0000250 source Swiss-Prot : SWS_FT_FI1 32) chain B residue 164 type ACT_SITE sequence H description ACT_SITE => ECO:0000250 source Swiss-Prot : SWS_FT_FI1 33) chain B residue 184 type ACT_SITE sequence N description ACT_SITE => ECO:0000250 source Swiss-Prot : SWS_FT_FI1 34) chain A residue 162-172 type prosite sequence VNHGVLVVGYG description THIOL_PROTEASE_HIS Eukaryotic thiol (cysteine) proteases histidine active site. VNHGVLVVGYG source prosite : PS00639 35) chain A residue 179-198 type prosite sequence YWLVKNSWGHNFGEEGYIRM description THIOL_PROTEASE_ASN Eukaryotic thiol (cysteine) proteases asparagine active site. YWLvKNSWghnFGeeGYIrM source prosite : PS00640 36) chain A residue 25 type catalytic sequence S description 814 source MCSA : MCSA1 37) chain A residue 19 type catalytic sequence Q description 814 source MCSA : MCSA1 38) chain A residue 164 type catalytic sequence H description 814 source MCSA : MCSA1 39) chain A residue 184 type catalytic sequence N description 814 source MCSA : MCSA1 40) chain B residue 25 type catalytic sequence S description 814 source MCSA : MCSA2 41) chain B residue 19 type catalytic sequence Q description 814 source MCSA : MCSA2 42) chain B residue 164 type catalytic sequence H description 814 source MCSA : MCSA2 43) chain B residue 184 type catalytic sequence N description 814 source MCSA : MCSA2

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