3MV1

e.coli (lacz) beta-galactosidase (r599a) in complex with guanidinium

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: 1-3
  • Int. Res.: 14
  • Norm. En. per Res.: -4.1299
• Hub Node: 1(3)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
1-2	-101.811	-18.3477	-475.712	-595.8707	220	19	12	19693	4	71	64
1-3	-44.9703	11.5179	-24.3668	-57.8191	14	5	0	891	2	12	13
1-4	-85.8265	-110.2883	-580.368	-776.4828	212	31	10	24733	16	81	90
2-3	-98.2782	-100.9229	-595.309	-794.5102	213	23	10	24876	17	82	90
2-4	-35.6127	22.045	-22.4677	-36.0355	14	3	0	735	0	11	13
3-4	-81.3446	-8.3865	-460.397	-550.1281	218	16	12	19409	4	67	61

Interface residues

• 1-2: ALA10111, ALA10112, ALA5551, ALA5552, ALA6911, ALA7231, ALA7232, ALA8211, ALA8212, ALA8271, ALA8272, ALA8311, ALA8312, ALA8331, ALA8332, ALA8391, ALA8392, ALA8411, ALA8412, ALA8731, ALA8732, ARG10131, ARG10132, ARG5051, ARG5052, ARG5311, ARG5312, ARG5571, ARG5572, ARG5611, ARG5612, ARG6301, ARG6302, ARG7211, ARG7212, ARG8531, ARG8532, ARG8571, ARG8572, ARG9421, ARG9422, ASN3391, ASN3392, ASN7251, ASN7252, ASP5071, ASP5072, ASP5091, ASP5092, ASP8281, ASP8282, ASP8321, ASP8322, ASP8691, ASP8692, ASP8751, ASP8752, ASP9541, ASP9542, CYS8251, CYS8252, GLN10171, GLN10172, GLN5101, GLN5102, GLN5541, GLN5542, GLN5581, GLN5582, GLN5631, GLN5632, GLN6931, GLN6932, GLN8241, GLN8242, GLN8431, GLN8432, GLU10061, GLU10062, GLU3381, GLU3382, GLU5081, GLU5082, GLU5291, GLU5292, GLU7241, GLU7242, GLU8711, GLU8712, GLY10121, GLY10122, GLY3401, GLY3402, GLY5281, GLY5282, GLY6921, GLY6922, GLY8461, GLY8462, GLY9401, GLY9402, GLY9531, GLY9532, HIS10151, HIS10152, HIS8401, HIS8402, HIS8782, ILE5201, ILE5202, ILE8511, ILE8512, LEU3411, LEU3412, LEU3431, LEU3432, LEU5241, LEU5242, LEU5261, LEU5262, LEU5621, LEU5622, LEU6941, LEU6942, LEU7221, LEU7222, LEU7261, LEU7262, LEU7301, LEU7302, LEU8221, LEU8222, LEU8231, LEU8232, LEU8301, LEU8302, LEU8351, LEU8352, LEU8491, LEU8492, LYS5211, LYS5212, LYS5221, LYS5222, LYS6771, LYS8471, LYS8472, PHE8501, PHE8502, PHE9151, PHE9551, PHE9552, PHE9891, PHE9892, PRO3481, PRO3482, PRO5111, PRO5112, PRO5271, PRO5272, PRO5321, PRO5322, PRO5601, PRO5602, PRO7311, PRO7312, SER10101, SER10102, SER5191, SER5192, SER5251, SER5252, SER7271, SER7272, SER8522, SER8741, SER8742, THR5301, THR5302, THR7291, THR7292, THR8261, THR8262, THR8291, THR8292, THR8371, THR8372, THR8481, THR8482, THR8551, THR8552, THR8671, THR8672, THR8761, THR8762, THR9411, TRP5181, TRP5182, TRP5231, TRP5232, TRP6951, TRP6952, TRP8421, TRP8422, TYR10141, TYR10142, TYR10161, TYR10162, TYR5591, TYR5592, VAL5061, VAL5062, VAL7281, VAL7282, VAL8681, VAL8682, VAL8701, VAL8702, VAL8721, VAL8722
• 1-3: ARG2371, ARG2373, ASN2321, ASN2323, ASP2331, ASP2333, ASP2341, ASP2343, PHE2311, PHE2313, PHE2351, PHE2353, SER2361, SER2363
• 1-4: ALA281, ALA284, ALA2861, ALA2864, ALA291, ALA294, ALA4351, ALA4354, ALA4661, ALA4664, ALA4701, ALA4704, ALA4911, ALA4914, ALA4951, ALA4954, ALA5141, ALA5144, ARG131, ARG134, ARG141, ARG144, ARG261, ARG264, ARG2821, ARG2824, ARG2881, ARG2884, ARG4251, ARG4254, ARG4311, ARG4314, ARG4421, ARG4424, ARG4731, ARG4734, ASN181, ASN184, ASN251, ASN254, ASN4241, ASN4244, ASN4671, ASN4674, ASP151, ASP154, ASP1991, ASP1994, ASP2801, ASP2804, ASP2871, ASP2874, ASP4281, ASP4284, ASP4291, ASP4294, ASP4691, ASP4694, ASP4791, ASP4794, CYS2471, CYS2474, GLN231, GLN234, GLN2451, GLN2454, GLN4451, GLN4454, GLU1701, GLU1704, GLU2431, GLU2434, GLU2771, GLU2774, GLU2811, GLU2814, GLU4381, GLU4384, GLU4611, GLU4614, GLU4871, GLU4874, GLY201, GLY204, GLY2761, GLY2764, GLY2831, GLY2834, GLY2841, GLY2844, GLY4191, GLY4194, GLY4631, GLY4634, GLY4651, GLY4654, GLY4881, GLY4884, GLY4891, GLY4894, GLY4901, GLY4904, HIS1511, HIS1514, HIS2261, HIS2264, HIS4181, HIS4184, HIS4641, HIS4644, HIS4681, HIS4684, ILE2781, ILE2784, ILE2791, ILE2794, ILE4751, ILE4754, LEU241, LEU244, LEU2501, LEU2504, LEU271, LEU274, LEU4261, LEU4264, LEU4331, LEU4334, LEU4711, LEU4714, LYS4761, LYS4764, LYS5171, LYS5174, MET2461, MET2464, MET4201, MET4204, MET4231, MET4234, MET4361, MET4364, MET5021, MET5024, PHE1131, PHE1134, PHE1711, PHE1714, PHE5121, PHE5124, PRO191, PRO194, PRO4221, PRO4224, PRO4301, PRO4304, PRO4341, PRO4344, PRO5131, PRO5134, PRO5161, PRO5164, SER4371, SER4374, SER4621, SER4624, SER4771, SER4774, THR1041, THR1044, THR221, THR224, THR4171, THR4174, THR4271, THR4274, THR4411, THR4414, THR4931, THR4934, THR4941, THR4944, TRP1581, TRP1584, TRP161, TRP164, TRP4741, TRP4744, TYR1051, TYR1054, TYR1611, TYR1614, TYR2851, TYR2854, TYR4721, TYR4724, VAL1031, VAL1034, VAL1091, VAL1094, VAL211, VAL214, VAL4211, VAL4214, VAL4401, VAL4404, VAL4441, VAL4444, VAL4781, VAL4784, VAL5151, VAL5154
• 2-3: ALA282, ALA283, ALA2862, ALA2863, ALA292, ALA293, ALA4352, ALA4353, ALA4662, ALA4663, ALA4702, ALA4703, ALA4912, ALA4913, ALA4952, ALA4953, ALA5142, ALA5143, ARG132, ARG133, ARG142, ARG143, ARG262, ARG263, ARG2822, ARG2823, ARG2882, ARG2883, ARG4252, ARG4253, ARG4312, ARG4313, ARG4422, ARG4423, ARG4732, ARG4733, ASN182, ASN183, ASN252, ASN253, ASN4242, ASN4243, ASN4672, ASN4673, ASP152, ASP153, ASP1992, ASP1993, ASP2802, ASP2803, ASP2872, ASP2873, ASP4282, ASP4283, ASP4292, ASP4293, ASP4692, ASP4693, ASP4792, ASP4793, CYS2472, CYS2473, GLN232, GLN233, GLN2452, GLN2453, GLN4452, GLN4453, GLU1702, GLU1703, GLU2432, GLU2433, GLU2772, GLU2773, GLU2812, GLU2813, GLU4382, GLU4383, GLU4612, GLU4613, GLU4872, GLU4873, GLY1602, GLY1603, GLY202, GLY203, GLY2762, GLY2763, GLY2832, GLY2833, GLY2842, GLY2843, GLY4192, GLY4193, GLY4632, GLY4633, GLY4652, GLY4653, GLY4882, GLY4883, GLY4892, GLY4893, GLY4902, GLY4903, HIS1512, HIS1513, HIS2262, HIS2263, HIS4182, HIS4183, HIS4642, HIS4643, HIS4682, HIS4683, ILE2782, ILE2783, ILE2792, ILE2793, ILE4752, ILE4753, LEU242, LEU243, LEU2502, LEU2503, LEU272, LEU273, LEU4262, LEU4263, LEU4332, LEU4333, LEU4712, LEU4713, LYS4762, LYS4763, LYS5172, LYS5173, MET2462, MET2463, MET4202, MET4203, MET4232, MET4233, MET4362, MET4363, MET5022, MET5023, PHE1132, PHE1133, PHE1713, PHE5122, PHE5123, PRO192, PRO193, PRO4222, PRO4223, PRO4302, PRO4303, PRO4342, PRO4343, PRO5132, PRO5133, PRO5162, PRO5163, SER4372, SER4373, SER4622, SER4623, SER4772, SER4773, THR1042, THR1043, THR222, THR223, THR4172, THR4173, THR4272, THR4273, THR4412, THR4413, THR4932, THR4933, THR4942, THR4943, TRP1582, TRP1583, TRP162, TRP163, TRP4742, TRP4743, TYR1052, TYR1053, TYR1612, TYR1613, TYR2852, TYR2853, TYR4722, TYR4723, VAL1032, VAL1033, VAL1092, VAL1093, VAL212, VAL213, VAL4212, VAL4213, VAL4402, VAL4403, VAL4442, VAL4443, VAL4782, VAL4783, VAL5152, VAL5153
• 2-4: ARG2372, ARG2374, ASN2322, ASN2324, ASP2332, ASP2334, ASP2342, ASP2344, PHE2312, PHE2314, PHE2352, PHE2354, SER2362, SER2364
• 3-4: ALA10113, ALA10114, ALA5553, ALA5554, ALA6913, ALA6914, ALA7233, ALA7234, ALA8213, ALA8214, ALA8273, ALA8274, ALA8313, ALA8314, ALA8333, ALA8334, ALA8393, ALA8394, ALA8413, ALA8414, ALA8733, ALA8734, ARG10133, ARG10134, ARG5053, ARG5054, ARG5313, ARG5314, ARG5573, ARG5574, ARG5613, ARG5614, ARG6303, ARG6304, ARG7213, ARG7214, ARG8533, ARG8534, ARG8573, ARG8574, ARG9423, ARG9424, ASN3393, ASN3394, ASN7253, ASN7254, ASP5073, ASP5074, ASP5093, ASP5094, ASP8283, ASP8284, ASP8323, ASP8324, ASP8693, ASP8694, ASP8753, ASP8754, ASP9543, ASP9544, CYS8253, CYS8254, GLN10173, GLN10174, GLN5103, GLN5104, GLN5543, GLN5544, GLN5583, GLN5584, GLN5633, GLN5634, GLN6933, GLN6934, GLN8243, GLN8244, GLN8433, GLN8434, GLU10063, GLU10064, GLU3383, GLU3384, GLU5083, GLU5084, GLU5293, GLU5294, GLU7243, GLU7244, GLU8713, GLU8714, GLY10123, GLY10124, GLY3403, GLY3404, GLY5283, GLY5284, GLY8463, GLY8464, GLY9403, GLY9404, GLY9533, GLY9534, HIS10153, HIS10154, HIS8403, HIS8404, ILE5203, ILE5204, ILE8513, ILE8514, LEU3413, LEU3414, LEU3433, LEU3434, LEU5243, LEU5244, LEU5263, LEU5264, LEU5623, LEU5624, LEU6943, LEU6944, LEU7223, LEU7224, LEU7263, LEU7264, LEU7303, LEU7304, LEU8223, LEU8224, LEU8233, LEU8234, LEU8303, LEU8304, LEU8353, LEU8354, LEU8493, LEU8494, LYS5213, LYS5214, LYS5223, LYS5224, LYS6773, LYS6774, LYS8473, LYS8474, PHE8503, PHE8504, PHE9154, PHE9893, PHE9894, PRO3483, PRO3484, PRO5113, PRO5114, PRO5273, PRO5274, PRO5323, PRO5324, PRO5603, PRO5604, PRO7313, PRO7314, SER10103, SER10104, SER5193, SER5194, SER5253, SER5254, SER7273, SER7274, SER8523, SER8524, SER8743, SER8744, THR5303, THR5304, THR7293, THR7294, THR8263, THR8264, THR8293, THR8294, THR8373, THR8374, THR8483, THR8484, THR8553, THR8554, THR8673, THR8674, THR8763, THR8764, TRP5183, TRP5184, TRP5233, TRP5234, TRP6953, TRP6954, TRP8423, TRP8424, TYR10143, TYR10144, TYR10163, TYR10164, TYR5593, TYR5594, VAL5063, VAL5064, VAL7283, VAL7284, VAL8343, VAL8683, VAL8684, VAL8703, VAL8704, VAL8723, VAL8724