eF-site ID 3d6f-AB PDB Code 3d6f Chain A, B click to enlarge Title Crystal structure of human caspase-1 with a naturally-occurring Arg240->Gln substitution in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK) Classification HYDROLASE/HYDROLASE INHIBITOR Compound Caspase-1 Source Homo sapiens (Human) (3D6F) Sequence A:  TSSGSEGNVKLCSLEEAQRIWKQKSAEIYPIMDKSSRTRL ALIICNEEFDSIPRRTGAEVDITGMTMLLQNLGYSVDVKK NLTASDMTTELEAFAHRPEHKTSDSTFLVFMSHGIQEGIC GKKHSEQVPDILQLNAIFNMLNTKNCPSLKDKPKVIIIQA CRGDSPGVVWFKD B:  AIKKAHIEKDFIAFCSSTPDNVSWRHPTMGSVFIGRLIEH MQEYACSCDVEEIFRKVRFSFEQPDGRAQMPTTERVTLTR CFYLFPGH Description Functional site 1) chain A residue 179 type sequence R description BINDING SITE FOR CHAIN C OF N-[(BENZYLOXY)CARBONYL]-L-VALYL-N-[(2S)-1-CARBOXY-4-FLUORO- 3-OXOBUTAN-2-YL]-L-ALANINAMIDE source : AC1 2) chain A residue 237 type sequence H description BINDING SITE FOR CHAIN C OF N-[(BENZYLOXY)CARBONYL]-L-VALYL-N-[(2S)-1-CARBOXY-4-FLUORO- 3-OXOBUTAN-2-YL]-L-ALANINAMIDE source : AC1 3) chain A residue 238 type sequence G description BINDING SITE FOR CHAIN C OF N-[(BENZYLOXY)CARBONYL]-L-VALYL-N-[(2S)-1-CARBOXY-4-FLUORO- 3-OXOBUTAN-2-YL]-L-ALANINAMIDE source : AC1 4) chain A residue 283 type sequence Q description BINDING SITE FOR CHAIN C OF N-[(BENZYLOXY)CARBONYL]-L-VALYL-N-[(2S)-1-CARBOXY-4-FLUORO- 3-OXOBUTAN-2-YL]-L-ALANINAMIDE source : AC1 5) chain A residue 285 type sequence C description BINDING SITE FOR CHAIN C OF N-[(BENZYLOXY)CARBONYL]-L-VALYL-N-[(2S)-1-CARBOXY-4-FLUORO- 3-OXOBUTAN-2-YL]-L-ALANINAMIDE source : AC1 6) chain B residue 339 type sequence S description BINDING SITE FOR CHAIN C OF N-[(BENZYLOXY)CARBONYL]-L-VALYL-N-[(2S)-1-CARBOXY-4-FLUORO- 3-OXOBUTAN-2-YL]-L-ALANINAMIDE source : AC1 7) chain B residue 340 type sequence W description BINDING SITE FOR CHAIN C OF N-[(BENZYLOXY)CARBONYL]-L-VALYL-N-[(2S)-1-CARBOXY-4-FLUORO- 3-OXOBUTAN-2-YL]-L-ALANINAMIDE source : AC1 8) chain B residue 341 type sequence R description BINDING SITE FOR CHAIN C OF N-[(BENZYLOXY)CARBONYL]-L-VALYL-N-[(2S)-1-CARBOXY-4-FLUORO- 3-OXOBUTAN-2-YL]-L-ALANINAMIDE source : AC1 9) chain B residue 342 type sequence H description BINDING SITE FOR CHAIN C OF N-[(BENZYLOXY)CARBONYL]-L-VALYL-N-[(2S)-1-CARBOXY-4-FLUORO- 3-OXOBUTAN-2-YL]-L-ALANINAMIDE source : AC1 10) chain B residue 390 type catalytic sequence E description 718 source MCSA : MCSA1 11) chain A residue 238 type catalytic sequence G description 718 source MCSA : MCSA1 12) chain A residue 285 type catalytic sequence C description 718 source MCSA : MCSA1 13) chain A residue 286 type catalytic sequence R description 718 source MCSA : MCSA1 14) chain A residue 224-238 type prosite sequence HKTSDSTFLVFMSHG description CASPASE_HIS Caspase family histidine active site. HktsdStfLvFMSHG source prosite : PS01121 15) chain A residue 276-287 type prosite sequence KPKVIIIQACRG description CASPASE_CYS Caspase family cysteine active site. KPKVIIIQACRG source prosite : PS01122 16) chain A residue 237 type ACT_SITE sequence H description ACT_SITE => ECO:0000269|PubMed:1574116 source Swiss-Prot : SWS_FT_FI1 17) chain A residue 285 type ACT_SITE sequence C description ACT_SITE => ECO:0000269|PubMed:1574116, ECO:0000305|PubMed:32051255 source Swiss-Prot : SWS_FT_FI2 18) chain A residue 134 type CROSSLNK sequence K description Glycyl lysine isopeptide (Lys-Gly) (interchain with G-Cter in ubiquitin) => ECO:0000269|PubMed:30065070 source Swiss-Prot : SWS_FT_FI3

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