FMO DATABASE

FMODB ID: MNR8Z

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	OptH
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	-289438.594037
FMO2-HF: Nuclear repulsion	262091.997358
FMO2-HF: Total energy	-27346.596679
FMO2-MP2: Total energy	-27425.828789

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.
58.409	60.521	0.26	-1.153	-1.219	-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 : -0.981 / q_NPA : -1.006

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

Sort

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	-0.002	-0.005	2.928	-2.314	-0.202	0.260	-1.153	-1.219	-0.004
4	A	9	LEU	0	0.002	-0.023	5.681	-0.947	-0.947	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.930	0.972	8.482	-18.835	-18.835	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.823	-0.909	5.743	32.433	32.433	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.004	0.004	7.597	-0.799	-0.799	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.051	-0.035	9.511	-1.336	-1.336	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.875	-0.945	12.608	18.636	18.636	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.037	0.023	11.751	-1.015	-1.015	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.064	-0.028	13.507	-1.117	-1.117	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.949	-0.984	15.189	14.685	14.685	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.929	-0.966	16.482	14.985	14.985	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.928	-0.951	16.955	15.234	15.234	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.074	-0.051	18.855	-1.093	-1.093	0.000	0.000	0.000	0.000
16	A	21	LEU	0	0.013	0.009	21.316	-0.923	-0.923	0.000	0.000	0.000	0.000
17	A	22	THR	0	0.008	0.016	21.271	-0.900	-0.900	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.925	0.953	22.829	-13.150	-13.150	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.063	-0.051	24.590	-0.622	-0.622	0.000	0.000	0.000	0.000
20	A	25	SER	0	0.015	0.017	26.782	-0.606	-0.606	0.000	0.000	0.000	0.000
21	A	26	LEU	0	0.044	0.022	26.005	-0.427	-0.427	0.000	0.000	0.000	0.000
22	A	27	SER	0	-0.072	-0.039	28.802	-0.241	-0.241	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.967	0.997	30.688	-9.679	-9.679	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.902	-0.956	31.148	9.644	9.644	0.000	0.000	0.000	0.000
25	A	30	MET	0	-0.043	-0.015	32.820	-0.443	-0.443	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.974	-1.004	34.830	8.688	8.688	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.013	0.012	37.248	-0.289	-0.289	0.000	0.000	0.000	0.000
28	A	33	ILE	0	0.074	0.038	35.272	-0.224	-0.224	0.000	0.000	0.000	0.000
29	A	34	ARG	1	0.895	0.949	35.049	-8.952	-8.952	0.000	0.000	0.000	0.000
30	A	35	THR	0	-0.026	-0.004	40.878	-0.254	-0.254	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.890	-0.936	42.491	7.287	7.287	0.000	0.000	0.000	0.000
32	A	37	ASN	0	-0.016	-0.023	40.694	-0.238	-0.238	0.000	0.000	0.000	0.000
33	A	38	GLN	0	-0.023	0.002	44.600	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.001	-0.014	47.068	-0.287	-0.287	0.000	0.000	0.000	0.000
35	A	40	PHE	0	0.034	0.013	44.219	-0.182	-0.182	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.013	-0.001	48.737	-0.149	-0.149	0.000	0.000	0.000	0.000
37	A	42	SER	0	-0.060	-0.041	50.467	-0.180	-0.180	0.000	0.000	0.000	0.000
38	A	43	GLN	0	0.009	0.000	51.088	-0.038	-0.038	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.024	0.007	51.961	-0.110	-0.110	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.968	0.985	51.986	-6.159	-6.159	0.000	0.000	0.000	0.000
41	A	46	GLU	-1	-0.930	-0.962	56.697	5.195	5.195	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.002	-0.006	57.211	-0.114	-0.114	0.000	0.000	0.000	0.000
43	A	48	GLU	-1	-0.912	-0.962	56.177	5.684	5.684	0.000	0.000	0.000	0.000
44	A	49	ALA	0	-0.033	-0.017	59.940	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.951	0.976	62.250	-5.181	-5.181	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.049	-0.026	62.464	-0.106	-0.106	0.000	0.000	0.000	0.000
47	A	52	ARG	1	0.950	0.980	64.120	-4.975	-4.975	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.962	-0.980	65.969	4.600	4.600	0.000	0.000	0.000	0.000
49	A	54	LEU	0	0.024	0.007	67.226	-0.097	-0.097	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.909	-0.967	65.541	4.896	4.896	0.000	0.000	0.000	0.000
51	A	56	ALA	0	-0.031	-0.008	69.655	-0.074	-0.074	0.000	0.000	0.000	0.000
52	A	57	HIS	0	0.008	0.002	71.549	-0.126	-0.126	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.025	-0.007	71.258	-0.075	-0.075	0.000	0.000	0.000	0.000
54	A	59	ARG	1	0.948	0.975	70.065	-4.619	-4.619	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.073	0.047	75.469	-0.054	-0.054	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.048	-0.034	76.138	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	62	GLN	0	-0.051	-0.028	74.465	-0.050	-0.050	0.000	0.000	0.000	0.000
58	A	63	GLU	-1	-0.890	-0.938	79.396	4.046	4.046	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.901	0.952	81.769	-3.931	-3.931	0.000	0.000	0.000	0.000
60	A	65	MET	0	-0.041	-0.013	82.460	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.857	-0.943	83.632	3.839	3.839	0.000	0.000	0.000	0.000
62	A	67	LEU	0	-0.046	-0.025	85.382	-0.063	-0.063	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.100	-0.045	86.971	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	69	GLN	0	-0.068	-0.034	84.717	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.046	-0.002	89.409	-0.065	-0.065	0.000	0.000	0.000	0.000

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