NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
24640 | 2k3u | 15778 | cing | 1-original | 2 | XPLOR/CNS | distance | hydrogen bond | simple |
! ! EOF! ! Hydrogen bonds of the core betasheet fold in the CHIPS-C5aR(P7-28S)complex ! Hydrogen-bond pairs taken directly from the topology of the similar structure of ! free CHIPS. Chemical shifts data indicate similar betastrand hydrogen-bond pairing ! of free and complexed CHIPS. ! assign ( residue 66 and name HN ) ( residue 70 and name O ) 1.80 0.00 0.40 assign ( residue 66 and name N ) ( residue 70 and name O ) 2.70 0.00 0.40 assign ( residue 72 and name HN ) ( residue 64 and name O ) 1.80 0.00 0.40 assign ( residue 72 and name N ) ( residue 64 and name O ) 2.70 0.00 0.40 assign ( residue 64 and name HN ) ( residue 72 and name O ) 1.80 0.00 0.40 assign ( residue 64 and name N ) ( residue 72 and name O ) 2.70 0.00 0.40 assign ( residue 74 and name HN ) ( residue 62 and name O ) 1.80 0.00 0.40 assign ( residue 74 and name N ) ( residue 62 and name O ) 2.70 0.00 0.40 assign ( residue 62 and name HN ) ( residue 74 and name O ) 1.80 0.00 0.40 assign ( residue 62 and name N ) ( residue 74 and name O ) 2.70 0.00 0.40 assign ( residue 95 and name HN ) ( residue 65 and name O ) 1.80 0.00 0.40 assign ( residue 95 and name N ) ( residue 65 and name O ) 2.70 0.00 0.40 assign ( residue 65 and name HN ) ( residue 95 and name O ) 1.80 0.00 0.40 assign ( residue 65 and name N ) ( residue 95 and name O ) 2.70 0.00 0.40 assign ( residue 97 and name HN ) ( residue 63 and name O ) 1.80 0.00 0.40 assign ( residue 97 and name N ) ( residue 63 and name O ) 2.70 0.00 0.40 assign ( residue 63 and name HN ) ( residue 97 and name O ) 1.80 0.00 0.40 assign ( residue 63 and name N ) ( residue 97 and name O ) 2.70 0.00 0.40 assign ( residue 112 and name HN ) ( residue 94 and name O ) 1.80 0.00 0.40 assign ( residue 112 and name N ) ( residue 94 and name O ) 2.70 0.00 0.40 assign ( residue 96 and name HN ) ( residue 110 and name O ) 1.80 0.00 0.40 assign ( residue 96 and name N ) ( residue 110 and name O ) 2.70 0.00 0.40 assign ( residue 110 and name HN ) ( residue 96 and name O ) 1.80 0.00 0.40 assign ( residue 110 and name N ) ( residue 96 and name O ) 2.70 0.00 0.40 assign ( residue 98 and name HN ) ( residue 108 and name O ) 1.80 0.00 0.40 assign ( residue 98 and name N ) ( residue 108 and name O ) 2.70 0.00 0.40 ! ! Extra hydrogen bonds of amide hydrogen bonds that belong to amide protons that show ! large observed proton (and nitrogen 15N) shifts going from an unbound state to a ! bound state in the complex. ! ! The restraints are in agreement with the structure of the complex determined without ! these additional hydrogen-bonds. ! The extra hydrogen-bonds serve only to keep the amide proton within hydrogen-bond distance ! of the carbonyl oxygen atom, because with only use of an upper limit in intermolecular ! distance restraints this is not sufficient enough for good structural convergence during ! simulated annealing docking. ! assign ( residue 22 and name HN ) ( residue 104 and name O ) 1.80 0.00 0.40 assign ( residue 22 and name N ) ( residue 104 and name O ) 2.70 0.00 0.40 assign ( residue 106 and name HN ) ( residue 20 and name O ) 1.80 0.00 0.40 assign ( residue 106 and name N ) ( residue 20 and name O ) 2.70 0.00 0.40 assign ( residue 109 and name HN ) ( residue 13 and name O ) 1.80 0.00 0.40 assign ( residue 109 and name N ) ( residue 13 and name O ) 2.70 0.00 0.40
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