FMO DATABASE

FMODB ID: 2N4RR

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	OptAll
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	-290381.578557
FMO2-HF: Nuclear repulsion	263034.122173
FMO2-HF: Total energy	-27347.456384
FMO2-MP2: Total energy	-27426.540389

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.
56.209	59.259	0.125	-1.623	-1.552	0.001

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 : -0.910 / q_NPA : -0.952

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	-0.053	-0.068	3.076	-5.449	-2.399	0.125	-1.623	-1.552	0.001
4	A	9	LEU	0	0.001	-0.026	5.655	-0.504	-0.504	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.845	0.917	8.304	-19.833	-19.833	0.000	0.000	0.000	0.000
6	A	11	GLU	-1	-0.779	-0.851	6.657	33.343	33.343	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.014	-0.003	7.498	-0.914	-0.914	0.000	0.000	0.000	0.000
8	A	13	GLN	0	-0.096	-0.057	9.407	-1.150	-1.150	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.801	-0.900	12.714	18.798	18.798	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.009	0.007	11.095	-1.170	-1.170	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.027	-0.007	13.057	-1.076	-1.076	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.893	-0.944	14.870	15.382	15.382	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.899	-0.950	16.324	14.884	14.884	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.930	-0.947	16.577	15.227	15.227	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.066	-0.036	18.330	-1.141	-1.141	0.000	0.000	0.000	0.000
16	A	21	LEU	0	0.002	0.002	20.852	-0.962	-0.962	0.000	0.000	0.000	0.000
17	A	22	THR	0	-0.008	-0.011	20.544	-0.869	-0.869	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.915	0.949	22.164	-13.549	-13.549	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.060	-0.047	24.003	-0.464	-0.464	0.000	0.000	0.000	0.000
20	A	25	SER	0	-0.037	-0.017	26.192	-0.620	-0.620	0.000	0.000	0.000	0.000
21	A	26	LEU	0	0.061	0.036	26.101	-0.456	-0.456	0.000	0.000	0.000	0.000
22	A	27	SER	0	-0.052	-0.031	28.294	-0.244	-0.244	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.838	0.895	30.136	-9.734	-9.734	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.851	-0.921	29.672	10.211	10.211	0.000	0.000	0.000	0.000
25	A	30	MET	0	0.013	0.005	32.359	-0.463	-0.463	0.000	0.000	0.000	0.000
26	A	31	GLU	-1	-0.868	-0.892	34.155	8.814	8.814	0.000	0.000	0.000	0.000
27	A	32	ALA	0	0.023	0.034	36.671	-0.291	-0.291	0.000	0.000	0.000	0.000
28	A	33	ILE	0	0.058	0.028	34.321	-0.245	-0.245	0.000	0.000	0.000	0.000
29	A	34	ARG	1	0.871	0.923	34.935	-9.075	-9.075	0.000	0.000	0.000	0.000
30	A	35	THR	0	-0.026	-0.018	39.988	-0.251	-0.251	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.876	-0.943	41.803	7.337	7.337	0.000	0.000	0.000	0.000
32	A	37	ASN	0	-0.073	-0.043	40.522	-0.280	-0.280	0.000	0.000	0.000	0.000
33	A	38	GLN	0	-0.017	0.003	43.987	-0.123	-0.123	0.000	0.000	0.000	0.000
34	A	39	ASN	0	-0.021	0.001	45.928	-0.296	-0.296	0.000	0.000	0.000	0.000
35	A	40	PHE	0	0.042	0.011	43.230	-0.180	-0.180	0.000	0.000	0.000	0.000
36	A	41	ALA	0	0.021	0.009	47.878	-0.152	-0.152	0.000	0.000	0.000	0.000
37	A	42	SER	0	-0.058	-0.053	49.605	-0.177	-0.177	0.000	0.000	0.000	0.000
38	A	43	GLN	0	-0.008	-0.014	49.905	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.011	0.014	51.284	-0.105	-0.105	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.949	0.983	51.749	-6.194	-6.194	0.000	0.000	0.000	0.000
41	A	46	GLU	-1	-0.826	-0.878	56.296	5.237	5.237	0.000	0.000	0.000	0.000
42	A	47	ALA	0	-0.016	-0.011	56.620	-0.121	-0.121	0.000	0.000	0.000	0.000
43	A	48	GLU	-1	-0.900	-0.962	56.016	5.724	5.724	0.000	0.000	0.000	0.000
44	A	49	ALA	0	-0.035	-0.017	59.418	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.847	0.889	61.508	-5.272	-5.272	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.026	-0.001	61.714	-0.086	-0.086	0.000	0.000	0.000	0.000
47	A	52	ARG	1	0.963	0.975	63.566	-5.006	-5.006	0.000	0.000	0.000	0.000
48	A	53	ASP	-1	-0.910	-0.942	65.503	4.640	4.640	0.000	0.000	0.000	0.000
49	A	54	LEU	0	0.018	0.007	66.117	-0.091	-0.091	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.817	-0.905	65.234	4.870	4.870	0.000	0.000	0.000	0.000
51	A	56	ALA	0	-0.059	-0.019	69.183	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	57	HIS	0	-0.018	-0.012	70.594	-0.141	-0.141	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.025	-0.011	70.598	-0.072	-0.072	0.000	0.000	0.000	0.000
54	A	59	ARG	1	0.856	0.913	68.639	-4.728	-4.728	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.010	0.002	74.912	-0.110	-0.110	0.000	0.000	0.000	0.000
56	A	61	LEU	0	-0.037	-0.027	75.245	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	62	GLN	0	-0.022	-0.014	74.358	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	63	GLU	-1	-0.864	-0.923	78.760	4.115	4.115	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.902	0.952	81.079	-3.948	-3.948	0.000	0.000	0.000	0.000
60	A	65	MET	0	-0.046	-0.014	81.654	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.941	-0.969	82.963	3.811	3.811	0.000	0.000	0.000	0.000
62	A	67	LEU	0	0.049	0.011	84.669	-0.058	-0.058	0.000	0.000	0.000	0.000
63	A	68	LEU	0	-0.082	-0.027	86.336	-0.050	-0.050	0.000	0.000	0.000	0.000
64	A	69	GLN	0	-0.061	-0.039	83.738	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.087	-0.024	88.717	-0.091	-0.091	0.000	0.000	0.000	0.000

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