eF-site ID 3rqp-AB PDB Code 3rqp Chain A, B click to enlarge Title Structure of the endothelial nitric oxide synthase heme domain in complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine Classification OXIDOREDUCTASE/INHIBITOR Compound Nitric oxide synthase, endothelial Source null (NOS3_BOVIN) Sequence A:  GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLV LPRPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEA EVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQV FDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRA PGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCI QHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPL EHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSG WYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWK DKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQ KARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRY QPDPW B:  KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLP RPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEV ASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFD ARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPG RGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQH GWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEH PTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWY MSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDK AAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKA RGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQP DPW Description Functional site 1) chain A residue 180 type sequence W description BINDING SITE FOR RESIDUE HEM A 500 source : AC1 2) chain A residue 185 type sequence R description BINDING SITE FOR RESIDUE HEM A 500 source : AC1 3) chain A residue 186 type sequence C description BINDING SITE FOR RESIDUE HEM A 500 source : AC1 4) chain A residue 228 type sequence S description BINDING SITE FOR RESIDUE HEM A 500 source : AC1 5) chain A residue 355 type sequence F description BINDING SITE FOR RESIDUE HEM A 500 source : AC1 6) chain A residue 356 type sequence S description BINDING SITE FOR RESIDUE HEM A 500 source : AC1 7) chain A residue 358 type sequence W description BINDING SITE FOR RESIDUE HEM A 500 source : AC1 8) chain A residue 363 type sequence E description BINDING SITE FOR RESIDUE HEM A 500 source : AC1 9) chain A residue 475 type sequence F description BINDING SITE FOR RESIDUE HEM A 500 source : AC1 10) chain A residue 104 type sequence S description BINDING SITE FOR RESIDUE H4B A 600 source : AC2 11) chain A residue 367 type sequence R description BINDING SITE FOR RESIDUE H4B A 600 source : AC2 12) chain A residue 448 type sequence A description BINDING SITE FOR RESIDUE H4B A 600 source : AC2 13) chain A residue 449 type sequence W description BINDING SITE FOR RESIDUE H4B A 600 source : AC2 14) chain B residue 447 type sequence W description BINDING SITE FOR RESIDUE H4B A 600 source : AC2 15) chain B residue 462 type sequence F description BINDING SITE FOR RESIDUE H4B A 600 source : AC2 16) chain B residue 463 type sequence H description BINDING SITE FOR RESIDUE H4B A 600 source : AC2 17) chain B residue 464 type sequence Q description BINDING SITE FOR RESIDUE H4B A 600 source : AC2 18) chain A residue 106 type sequence V description BINDING SITE FOR RESIDUE X2E A 805 source : AC3 19) chain A residue 185 type sequence R description BINDING SITE FOR RESIDUE X2E A 805 source : AC3 20) chain A residue 336 type sequence P description BINDING SITE FOR RESIDUE X2E A 805 source : AC3 21) chain A residue 355 type sequence F description BINDING SITE FOR RESIDUE X2E A 805 source : AC3 22) chain A residue 356 type sequence S description BINDING SITE FOR RESIDUE X2E A 805 source : AC3 23) chain A residue 357 type sequence G description BINDING SITE FOR RESIDUE X2E A 805 source : AC3 24) chain A residue 358 type sequence W description BINDING SITE FOR RESIDUE X2E A 805 source : AC3 25) chain A residue 363 type sequence E description BINDING SITE FOR RESIDUE X2E A 805 source : AC3 26) chain A residue 449 type sequence W description BINDING SITE FOR RESIDUE X2E A 805 source : AC3 27) chain A residue 477 type sequence Y description BINDING SITE FOR RESIDUE X2E A 805 source : AC3 28) chain A residue 358 type sequence W description BINDING SITE FOR RESIDUE ACT A 860 source : AC4 29) chain A residue 420 type sequence V description BINDING SITE FOR RESIDUE ACT A 860 source : AC4 30) chain A residue 428 type sequence S description BINDING SITE FOR RESIDUE ACT A 860 source : AC4 31) chain A residue 367 type sequence R description BINDING SITE FOR RESIDUE GOL A 880 source : AC5 32) chain A residue 373 type sequence H description BINDING SITE FOR RESIDUE GOL A 880 source : AC5 33) chain A residue 324 type sequence W description BINDING SITE FOR RESIDUE CAD A 950 source : AC6 34) chain A residue 384 type sequence C description BINDING SITE FOR RESIDUE CAD A 950 source : AC6 35) chain A residue 438 type sequence K description BINDING SITE FOR RESIDUE CAD A 950 source : AC6 36) chain A residue 439 type sequence A description BINDING SITE FOR RESIDUE CAD A 950 source : AC6 37) chain A residue 440 type sequence R description BINDING SITE FOR RESIDUE CAD A 950 source : AC6 38) chain A residue 441 type sequence G description BINDING SITE FOR RESIDUE CAD A 950 source : AC6 39) chain A residue 96 type sequence C description BINDING SITE FOR RESIDUE ZN A 900 source : AC7 40) chain A residue 101 type sequence C description BINDING SITE FOR RESIDUE ZN A 900 source : AC7 41) chain B residue 96 type sequence C description BINDING SITE FOR RESIDUE ZN A 900 source : AC7 42) chain B residue 101 type sequence C description BINDING SITE FOR RESIDUE ZN A 900 source : AC7 43) chain B residue 180 type sequence W description BINDING SITE FOR RESIDUE HEM B 500 source : AC8 44) chain B residue 185 type sequence R description BINDING SITE FOR RESIDUE HEM B 500 source : AC8 45) chain B residue 186 type sequence C description BINDING SITE FOR RESIDUE HEM B 500 source : AC8 46) chain B residue 228 type sequence S description BINDING SITE FOR RESIDUE HEM B 500 source : AC8 47) chain B residue 355 type sequence F description BINDING SITE FOR RESIDUE HEM B 500 source : AC8 48) chain B residue 356 type sequence S description BINDING SITE FOR RESIDUE HEM B 500 source : AC8 49) chain B residue 358 type sequence W description BINDING SITE FOR RESIDUE HEM B 500 source : AC8 50) chain B residue 363 type sequence E description BINDING SITE FOR RESIDUE HEM B 500 source : AC8 51) chain B residue 475 type sequence F description BINDING SITE FOR RESIDUE HEM B 500 source : AC8 52) chain A residue 447 type sequence W description BINDING SITE FOR RESIDUE H4B B 600 source : AC9 53) chain A residue 462 type sequence F description BINDING SITE FOR RESIDUE H4B B 600 source : AC9 54) chain B residue 104 type sequence S description BINDING SITE FOR RESIDUE H4B B 600 source : AC9 55) chain B residue 367 type sequence R description BINDING SITE FOR RESIDUE H4B B 600 source : AC9 56) chain B residue 448 type sequence A description BINDING SITE FOR RESIDUE H4B B 600 source : AC9 57) chain B residue 449 type sequence W description BINDING SITE FOR RESIDUE H4B B 600 source : AC9 58) chain B residue 106 type sequence V description BINDING SITE FOR RESIDUE X2E B 805 source : BC1 59) chain B residue 107 type sequence L description BINDING SITE FOR RESIDUE X2E B 805 source : BC1 60) chain B residue 185 type sequence R description BINDING SITE FOR RESIDUE X2E B 805 source : BC1 61) chain B residue 249 type sequence Q description BINDING SITE FOR RESIDUE X2E B 805 source : BC1 62) chain B residue 336 type sequence P description BINDING SITE FOR RESIDUE X2E B 805 source : BC1 63) chain B residue 357 type sequence G description BINDING SITE FOR RESIDUE X2E B 805 source : BC1 64) chain B residue 358 type sequence W description BINDING SITE FOR RESIDUE X2E B 805 source : BC1 65) chain B residue 363 type sequence E description BINDING SITE FOR RESIDUE X2E B 805 source : BC1 66) chain B residue 449 type sequence W description BINDING SITE FOR RESIDUE X2E B 805 source : BC1 67) chain B residue 477 type sequence Y description BINDING SITE FOR RESIDUE X2E B 805 source : BC1 68) chain B residue 190 type sequence I description BINDING SITE FOR RESIDUE ACT B 860 source : BC2 69) chain B residue 358 type sequence W description BINDING SITE FOR RESIDUE ACT B 860 source : BC2 70) chain B residue 420 type sequence V description BINDING SITE FOR RESIDUE ACT B 860 source : BC2 71) chain B residue 428 type sequence S description BINDING SITE FOR RESIDUE ACT B 860 source : BC2 72) chain B residue 106 type sequence V description BINDING SITE FOR RESIDUE GOL B 880 source : BC3 73) chain B residue 367 type sequence R description BINDING SITE FOR RESIDUE GOL B 880 source : BC3 74) chain B residue 373 type sequence H description BINDING SITE FOR RESIDUE GOL B 880 source : BC3 75) chain B residue 83 type sequence Y description BINDING SITE FOR RESIDUE CAD B 950 source : BC4 76) chain B residue 324 type sequence W description BINDING SITE FOR RESIDUE CAD B 950 source : BC4 77) chain B residue 384 type sequence C description BINDING SITE FOR RESIDUE CAD B 950 source : BC4 78) chain A residue 185-192 type prosite sequence RCVGRIQW description NOS Nitric oxide synthase (NOS) signature. RCVGRIqW source prosite : PS60001 79) chain A residue 186 type BINDING sequence C description axial binding residue => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI3 80) chain B residue 186 type BINDING sequence C description axial binding residue => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI3 81) chain B residue 96 type BINDING sequence C description BINDING => ECO:0000250|UniProtKB:P35228 source Swiss-Prot : SWS_FT_FI1 82) chain B residue 101 type BINDING sequence C description BINDING => ECO:0000250|UniProtKB:P35228 source Swiss-Prot : SWS_FT_FI1 83) chain A residue 96 type BINDING sequence C description BINDING => ECO:0000250|UniProtKB:P35228 source Swiss-Prot : SWS_FT_FI1 84) chain A residue 101 type BINDING sequence C description BINDING => ECO:0000250|UniProtKB:P35228 source Swiss-Prot : SWS_FT_FI1 85) chain A residue 249 type BINDING sequence Q description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 86) chain A residue 477 type BINDING sequence Y description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 87) chain B residue 104 type BINDING sequence S description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 88) chain B residue 249 type BINDING sequence Q description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 89) chain B residue 358 type BINDING sequence W description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 90) chain B residue 359 type BINDING sequence Y description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 91) chain B residue 363 type BINDING sequence E description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 92) chain B residue 368 type BINDING sequence N description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 93) chain B residue 448 type BINDING sequence A description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 94) chain B residue 449 type BINDING sequence W description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 95) chain B residue 462 type BINDING sequence F description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 96) chain B residue 477 type BINDING sequence Y description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 97) chain A residue 358 type BINDING sequence W description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 98) chain A residue 359 type BINDING sequence Y description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 99) chain A residue 363 type BINDING sequence E description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 100) chain A residue 368 type BINDING sequence N description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 101) chain A residue 448 type BINDING sequence A description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 102) chain A residue 449 type BINDING sequence W description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 103) chain A residue 462 type BINDING sequence F description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2 104) chain A residue 104 type BINDING sequence S description BINDING => ECO:0000250|UniProtKB:P29474 source Swiss-Prot : SWS_FT_FI2

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