2024-08-10_00000031|ligand|8KDU

Crystal structure of trypsin with its substrate; X-ray diffraction 2.30Å

Protein #1 223 residues (100% resolved)

Raw Sequence ...

IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN

Canonical Sequence ...

Non polymer #2 ARG

InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1

SMILES: C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N

C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N

Non polymer #3 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #4 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #5 EOH

InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

SMILES: CCO

CCO

Non polymer #6 GAI

InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)

SMILES: C(=N)(N)N

C(=N)(N)N

Non polymer #7 I4Q

InChI=1S/C15H22N4O3/c1-2-22-14(21)12(9-6-10-18-15(16)17)19-13(20)11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3,(H,19,20)(H4,16,17,18)/t12-/m0/s1

SMILES: [H]/N=C(/N)NCCC[C@@H](C(=O)OCC)NC(=O)c1ccccc1

[H]/N=C(/N)NCCC[C@@H](C(=O)OCC)NC(=O)c1ccccc1

Non polymer #8 JNR

InChI=1S/C13H18N4O3/c14-13(15)16-8-4-7-10(12(19)20)17-11(18)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,18)(H,19,20)(H4,14,15,16)/t10-/m1/s1

SMILES: [H]/N=C(N)/NCCC[C@H](C(=O)O)NC(=O)c1ccccc1

[H]/N=C(N)/NCCC[C@H](C(=O)O)NC(=O)c1ccccc1

Non polymer #9 PEG

InChI=1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2

SMILES: C(COCCO)O

C(COCCO)O

Biounit #1 monomer

Reference