3A51

structure of cytochrome p450 vdh mutant (vdh-k1) obtained by directed evolution with bound 25-hydroxyvitamin d3

• Total interactions analyzed: 10
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 61
  • Norm. En. per Res.: -3.2368
• Hub Node: A(2)

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
A-B	-8.7459	-87.2189	-149.598	-245.5628	81	3	2	6522	3	30	28
A-D	-38.563	-72.0027	-86.877	-197.4427	61	3	2	3860	4	45	31
B-C	-20.5506	-30.7878	-29.9192	-81.2576	42	3	0	1457	2	27	17
B-D	-8.1054	0.0	-25.2138	-33.3192	46	0	0	1694	0	8	11
C-E	-15.7512	-18.325	-29.5675	-63.6437	24	2	0	1137	3	8	9
D-E	-5.7054	-25.489	-45.0397	-76.2341	52	1	2	2239	0	18	17

Interface residues

• A-B: ALA263A, ALA272A, ALA334A, ALA350A, ALA366A, ALA372B, ALA374B, ARG109A, ARG110A, ARG139B, ARG259B, ARG332A, ARG354A, ARG358A, ARG363A, ARG384B, ARG393B, ASN112A, ASP132B, ASP136B, ASP265A, ASP333A, ASP378B, GLN20B, GLN351A, GLU115A, GLU140B, GLU264A, GLU274A, GLU275A, GLU370B, GLU379B, GLY133B, GLY336A, GLY362A, GLY376B, GLY399B, ILE269A, ILE330A, ILE361A, LEU253B, LEU261A, LEU262A, LEU268A, LEU277A, LEU355A, LEU371B, LEU373B, LEU377B, LEU380B, LEU391B, LYS260B, MET394B, MET398B, PHE339A, PHE340A, PHE346A, PRO130B, PRO134B, PRO266A, PRO369B, PRO395B, PRO400B, SER267A, SER270A, SER271A, SER335A, SER392B, THR107A, THR119A, THR131B, THR331A, THR397B, TYR382B, VAL108A, VAL135B, VAL273A, VAL359A, VAL375B, VAL381B, VAL396B
• A-D: ALA52A, ALA52D, ALA57A, ALA57D, ARG50D, ARG55A, ARG55D, ARG62A, ARG62D, ARG99A, ASP294D, ASP320A, ASP320D, ASP53A, ASP53D, ASP60A, ASP60D, GLU293A, GLU293D, GLU56A, GLU56D, GLU73D, GLY299A, GLY299D, GLY336A, GLY343A, GLY343D, HIS342A, HIS342D, HIS345A, HIS95A, ILE344A, ILE344D, LEU63A, LEU63D, LYS100A, PHE346A, PHE58A, PHE58D, PRO61A, PRO61D, PRO92A, PRO92D, SER298A, SER298D, SER335A, SER335D, THR296A, THR296D, THR96A, THR96D, TRP321A, TRP321D, TYR297A, TYR297D, TYR51A, TYR51D, VAL295D, VAL54D, VAL59A, VAL59D
• B-C: ALA272C, ALA334C, ARG104B, ARG109C, ARG220B, ARG332C, ARG354C, ARG358C, ARG55C, ARG97B, ASN112C, ASP217B, ASP219B, ASP333C, ASP78B, ASP94B, GLN351C, GLU115C, GLU274C, GLY103B, GLY218B, GLY336C, HIS342C, ILE330C, LEU101B, LEU268C, LYS100B, MET216B, MET322C, PHE346C, PRO92B, PRO93B, SER105B, SER267C, SER270C, SER271C, SER335C, THR107C, THR331C, THR96B, VAL108C, VAL213B
• B-D: ALA127B, ALA158B, ALA403B, ARG117B, ARG161B, ARG368B, ARG36D, ARG401B, ASP132B, ASP160B, ASP294D, ASP33D, GLN10D, GLN148B, GLU120B, GLU152B, GLU159B, GLU32D, GLU9D, GLY124B, GLY128B, GLY299D, GLY399B, GLY7D, ILE121B, ILE302D, LEU126B, LEU129B, LYS37D, PRO130B, PRO157B, PRO303D, PRO34D, PRO400B, SER298D, SER402B, THR131B, THR296D, THR301D, THR6D, THR8D, TRP46D, TYR297D, VAL135B, VAL300D, VAL35D
• C-E: ALA374E, ARG62C, ASP132E, ASP294C, ASP60C, GLU370E, GLU56C, GLY133E, GLY299C, GLY399E, ILE302C, PRO130E, PRO134E, PRO400E, PRO61C, SER298C, THR131E, THR296C, THR301C, THR397E, TYR297C, VAL135E, VAL295C, VAL300C
• D-E: ALA2D, ALA334E, ALA372D, ALA374D, ARG104E, ARG109E, ARG110E, ARG332E, ARG354E, ARG358E, ARG384D, ARG393D, ARG55E, ASN112E, ASP12D, ASP132D, ASP174D, ASP265E, ASP333E, ASP378D, GLN351E, GLU379D, GLY103E, GLY133D, GLY16D, GLY336E, GLY376D, LEU268E, LEU355E, LEU373D, LEU377D, LYS100E, MET322E, PHE14D, PHE18D, PRO134D, PRO395D, SER15D, SER267E, SER270E, SER335E, SER392D, THR107E, THR17D, THR331E, THR397D, TRP19D, TYR382D, VAL108E, VAL375D, VAL381D, VAL396D