FMO DATABASE

FMODB ID: 76YNK

Calculation Name: 1WT6-A-Xray372

Preferred Name: Myotonin-protein kinase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1WT6

Chain ID: A

ChEMBL ID: CHEMBL5320

UniProt ID: Q09013

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	65
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-289845.052721
FMO2-HF: Nuclear repulsion	262497.824257
FMO2-HF: Total energy	-27347.228464
FMO2-MP2: Total energy	-27426.415138

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLU)

Summations of interaction energy for fragment #1(A:6:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
55.316	58.644	0.646	-1.925	-2.049	-0.004

Interaction energy analysis for fragmet #1(A:6:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.932 / q_NPA : -0.964

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	THR	0	-0.037	-0.061	2.676	-3.834	-0.506	0.646	-1.925	-2.049	-0.004
4	A	9	LEU	0	-0.009	-0.025	5.403	-1.104	-1.104	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.867	0.921	8.250	-19.304	-19.304	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.778	-0.853	6.266	32.235	32.235	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.012	0.000	7.577	-0.985	-0.985	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.095	-0.061	9.412	-1.310	-1.310	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.820	-0.902	12.432	18.366	18.366	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.029	0.021	11.180	-1.141	-1.141	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.053	-0.025	13.155	-1.222	-1.222	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.895	-0.951	14.776	15.304	15.304	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.902	-0.950	16.451	14.746	14.746	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.932	-0.956	16.415	15.259	15.259	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.062	-0.043	18.205	-1.115	-1.115	0.000	0.000	0.000	0.000
16	A	21	LEU	0	0.005	0.008	20.740	-0.981	-0.981	0.000	0.000	0.000	0.000
17	A	22	THR	0	0.001	0.007	20.642	-0.901	-0.901	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.914	0.953	22.163	-13.424	-13.424	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.054	-0.047	23.981	-0.539	-0.539	0.000	0.000	0.000	0.000
20	A	25	SER	0	0.023	0.021	26.126	-0.633	-0.633	0.000	0.000	0.000	0.000
21	A	26	LEU	0	0.033	0.023	26.024	-0.455	-0.455	0.000	0.000	0.000	0.000
22	A	27	SER	0	-0.062	-0.037	28.192	-0.258	-0.258	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.855	0.906	30.081	-9.705	-9.705	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.896	-0.953	30.396	9.793	9.793	0.000	0.000	0.000	0.000
25	A	30	MET	0	-0.006	0.004	32.481	-0.470	-0.470	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.888	-0.927	34.270	8.786	8.786	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.025	0.027	36.656	-0.291	-0.291	0.000	0.000	0.000	0.000
28	A	33	ILE	0	0.070	0.037	34.739	-0.232	-0.232	0.000	0.000	0.000	0.000
29	A	34	ARG	1	0.853	0.925	35.057	-8.996	-8.996	0.000	0.000	0.000	0.000
30	A	35	THR	0	-0.029	-0.017	40.334	-0.256	-0.256	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.883	-0.931	41.896	7.305	7.305	0.000	0.000	0.000	0.000
32	A	37	ASN	0	-0.014	-0.020	40.183	-0.258	-0.258	0.000	0.000	0.000	0.000
33	A	38	GLN	0	-0.024	0.000	44.097	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.009	-0.014	46.342	-0.301	-0.301	0.000	0.000	0.000	0.000
35	A	40	PHE	0	0.030	0.011	43.610	-0.183	-0.183	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.008	0.007	48.243	-0.153	-0.153	0.000	0.000	0.000	0.000
37	A	42	SER	0	-0.039	-0.039	49.985	-0.177	-0.177	0.000	0.000	0.000	0.000
38	A	43	GLN	0	-0.005	0.002	50.322	-0.048	-0.048	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.021	0.007	51.351	-0.114	-0.114	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.953	0.982	51.610	-6.173	-6.173	0.000	0.000	0.000	0.000
41	A	46	GLU	-1	-0.833	-0.894	56.227	5.197	5.197	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.018	-0.012	56.711	-0.120	-0.120	0.000	0.000	0.000	0.000
43	A	48	GLU	-1	-0.896	-0.956	56.153	5.695	5.695	0.000	0.000	0.000	0.000
44	A	49	ALA	0	-0.037	-0.025	59.508	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.849	0.913	61.560	-5.244	-5.244	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.040	-0.014	62.045	-0.100	-0.100	0.000	0.000	0.000	0.000
47	A	52	ARG	1	0.969	0.978	63.695	-4.982	-4.982	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.913	-0.950	65.550	4.604	4.604	0.000	0.000	0.000	0.000
49	A	54	LEU	0	0.030	0.012	66.570	-0.093	-0.093	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.868	-0.944	65.252	4.857	4.857	0.000	0.000	0.000	0.000
51	A	56	ALA	0	-0.051	-0.014	69.261	-0.074	-0.074	0.000	0.000	0.000	0.000
52	A	57	HIS	0	-0.009	-0.008	70.876	-0.139	-0.139	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.031	-0.010	70.950	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	59	ARG	1	0.887	0.934	68.843	-4.697	-4.697	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.011	0.022	75.092	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.025	-0.020	75.577	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	62	GLN	0	-0.034	-0.020	74.424	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	63	GLU	-1	-0.878	-0.935	79.037	4.076	4.076	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.910	0.950	81.399	-3.931	-3.931	0.000	0.000	0.000	0.000
60	A	65	MET	0	-0.046	-0.017	81.971	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.911	-0.959	83.264	3.819	3.819	0.000	0.000	0.000	0.000
62	A	67	LEU	0	0.017	0.003	85.038	-0.060	-0.060	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.089	-0.040	86.815	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	69	GLN	0	-0.070	-0.039	84.137	-0.052	-0.052	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.077	-0.013	89.071	-0.090	-0.090	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLU)