NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
609318 | 5ij4 | 30030 | cing | 1-original | 2 | DYANA/DIANA | distance | general distance | simple |
# Restraints file 2: zinc.lol # ZAFF (Peters, JCTC 2010) 18 CYS SG 101 ZN ZN 2.35 21 CYS SG 101 ZN ZN 2.35 39 CYS SG 101 ZN ZN 2.35 42 HIS ND1 101 ZN ZN 2.17 31 CYS SG 201 ZN ZN 2.35 34 CYS SG 201 ZN ZN 2.35 50 CYS SG 201 ZN ZN 2.35 48 HIS NE2 201 ZN ZN 2.14 # tetrahedral constraints 18 CYS SG 21 CYS SG 3.97 18 CYS SG 39 CYS SG 3.97 18 CYS SG 42 HIS ND1 3.55 21 CYS SG 39 CYS SG 3.97 21 CYS SG 42 HIS ND1 3.55 39 CYS SG 42 HIS ND1 3.55 31 CYS SG 34 CYS SG 4.00 31 CYS SG 50 CYS SG 4.00 31 CYS SG 48 HIS NE2 3.49 34 CYS SG 50 CYS SG 4.00 34 CYS SG 48 HIS NE2 3.49 50 CYS SG 48 HIS NE2 3.49 # Zn-cordination bond angle constraints 18 CYS CB 101 ZN ZN 3.27 21 CYS CB 101 ZN ZN 3.27 39 CYS CB 101 ZN ZN 3.27 42 HIS CG 101 ZN ZN 3.30 42 HIS CE1 101 ZN ZN 3.05 31 CYS CB 201 ZN ZN 3.25 34 CYS CB 201 ZN ZN 3.25 50 CYS CB 201 ZN ZN 3.25 48 HIS CD2 201 ZN ZN 3.20 48 HIS CE1 201 ZN ZN 3.10 # Restraints file 3: zinc.upl # ZAFF (Peters, JCTC 2010) # ZN coordination, mean distance for upl # Zn-S=2.33(+/-0.11),Zn-N=2.13(+/-0.12) # ND1-Zn coordination, Zn-S=2.355, Zn-N1=2.176 # NE2-Zn coordination, Zn-S=2.353, Zn-N2=2.145 18 CYS SG 101 ZN ZN 2.36 21 CYS SG 101 ZN ZN 2.36 39 CYS SG 101 ZN ZN 2.36 42 HIS ND1 101 ZN ZN 2.18 31 CYS SG 201 ZN ZN 2.35 34 CYS SG 201 ZN ZN 2.35 50 CYS SG 201 ZN ZN 2.35 48 HIS NE2 201 ZN ZN 2.15 # tetrahedral constraints # ND1-Zn coordination # S-Zn-S=115.2 S-Zn-N=102.9 deg # NE2-Zn coordination # S-Zn-S=116.4 S-Zn-N=101.3 deg, 18 CYS SG 21 CYS SG 3.98 18 CYS SG 39 CYS SG 3.98 18 CYS SG 42 HIS ND1 3.55 21 CYS SG 39 CYS SG 3.98 21 CYS SG 42 HIS ND1 3.55 39 CYS SG 42 HIS ND1 3.55 31 CYS SG 34 CYS SG 4.00 31 CYS SG 50 CYS SG 4.00 31 CYS SG 48 HIS NE2 3.50 34 CYS SG 50 CYS SG 4.00 34 CYS SG 48 HIS NE2 3.50 50 CYS SG 48 HIS NE2 3.50 # Zn-coordination bond angle constraints, # C-S=1.81A, C-N=1.394A, CE1-N=1.335A (ZAFF.frcmod) # ND1-Zn coordination, C-S-Zn=102.6 deg # CG-N-Zn=134.0, CE1-N-Zn=118.8 deg # NE2-Zn coordination, C-S-Zn=101.8 deg # CD2-N-Zn=128.4, CE1-N-Zn=124.9 deg 18 CYS CB 101 ZN ZN 3.27 21 CYS CB 101 ZN ZN 3.27 39 CYS CB 101 ZN ZN 3.27 42 HIS CG 101 ZN ZN 3.30 42 HIS CE1 101 ZN ZN 3.06 31 CYS CB 201 ZN ZN 3.25 34 CYS CB 201 ZN ZN 3.25 50 CYS CB 201 ZN ZN 3.25 48 HIS CD2 201 ZN ZN 3.21 48 HIS CE1 201 ZN ZN 3.10
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