FMO DATABASE

FMODB ID: Q19JY

Calculation Name: 2DWK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DWK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9D394

Base Structure: X-ray

Registration Date: 2023-06-21

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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1607433.101212
FMO2-HF: Nuclear repulsion	1542457.6719
FMO2-HF: Total energy	-64975.429313
FMO2-MP2: Total energy	-65158.615136

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:83:MET)

Summations of interaction energy for fragment #1(A:83:MET)

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.
-13.959	-4.918	12.064	-6.932	-14.175	-0.044

Interaction energy analysis for fragmet #1(A:83:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.008

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	85	ASN	0	0.021	-0.004	3.529	-1.599	0.131	-0.006	-0.710	-1.015	0.001
4	A	86	GLU	-1	-0.835	-0.903	2.385	-10.810	-7.973	1.882	-1.861	-2.857	-0.026
5	A	87	ARG	1	0.732	0.838	2.547	0.244	1.969	0.630	-0.528	-1.827	0.000
6	A	88	MET	0	0.027	0.011	5.424	0.644	0.644	0.000	0.000	0.000	0.000
7	A	89	ASN	0	-0.029	-0.018	7.967	0.491	0.491	0.000	0.000	0.000	0.000
8	A	90	LEU	0	0.000	0.001	6.351	0.299	0.299	0.000	0.000	0.000	0.000
9	A	91	MET	0	0.054	0.043	9.430	0.257	0.257	0.000	0.000	0.000	0.000
10	A	92	ASN	0	-0.006	-0.008	11.383	0.192	0.192	0.000	0.000	0.000	0.000
11	A	93	MET	0	0.010	0.012	12.111	0.093	0.093	0.000	0.000	0.000	0.000
12	A	94	ALA	0	0.017	0.004	13.655	0.075	0.075	0.000	0.000	0.000	0.000
13	A	95	LYS	1	0.860	0.918	14.240	0.358	0.358	0.000	0.000	0.000	0.000
14	A	96	LEU	0	-0.025	-0.003	17.396	0.042	0.042	0.000	0.000	0.000	0.000
15	A	97	SER	0	0.015	-0.017	18.330	0.016	0.016	0.000	0.000	0.000	0.000
16	A	98	ILE	0	-0.024	-0.009	17.619	0.027	0.027	0.000	0.000	0.000	0.000
17	A	99	LYS	1	0.800	0.886	20.981	0.194	0.194	0.000	0.000	0.000	0.000
18	A	100	GLY	0	0.058	0.030	22.882	0.017	0.017	0.000	0.000	0.000	0.000
19	A	101	LEU	0	-0.025	0.001	23.368	0.014	0.014	0.000	0.000	0.000	0.000
20	A	102	ILE	0	0.014	0.008	24.322	0.015	0.015	0.000	0.000	0.000	0.000
21	A	103	GLU	-1	-0.801	-0.881	26.573	-0.145	-0.145	0.000	0.000	0.000	0.000
22	A	104	SER	0	-0.036	-0.025	27.873	0.009	0.009	0.000	0.000	0.000	0.000
23	A	105	ALA	0	-0.001	-0.005	29.457	0.007	0.007	0.000	0.000	0.000	0.000
24	A	106	LEU	0	-0.035	-0.022	30.949	0.009	0.009	0.000	0.000	0.000	0.000
25	A	107	ASN	0	-0.084	-0.050	32.593	0.010	0.010	0.000	0.000	0.000	0.000
26	A	108	LEU	0	-0.072	-0.020	33.363	0.002	0.002	0.000	0.000	0.000	0.000
27	A	109	GLY	0	0.002	0.004	35.492	0.004	0.004	0.000	0.000	0.000	0.000
28	A	110	ARG	1	0.792	0.871	34.954	0.102	0.102	0.000	0.000	0.000	0.000
29	A	111	THR	0	0.002	-0.006	35.019	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	112	LEU	0	-0.051	-0.030	29.320	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	113	ASP	-1	-0.722	-0.848	31.886	-0.099	-0.099	0.000	0.000	0.000	0.000
32	A	114	SER	0	-0.067	-0.066	28.931	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	115	ASP	-1	-0.862	-0.894	28.502	-0.142	-0.142	0.000	0.000	0.000	0.000
34	A	116	TYR	0	0.026	0.010	28.417	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	117	ALA	0	0.062	0.022	26.304	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	118	PRO	0	-0.004	-0.003	24.585	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	119	LEU	0	0.031	0.022	23.485	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	120	GLN	0	-0.062	-0.042	23.072	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	121	GLN	0	0.007	0.016	19.451	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	122	PHE	0	0.056	0.024	18.283	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	123	PHE	0	0.005	0.001	18.206	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	124	VAL	0	-0.020	-0.002	16.069	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	125	VAL	0	0.019	0.013	13.859	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	126	MET	0	0.016	0.022	13.344	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	127	GLU	-1	-0.765	-0.838	13.951	-0.319	-0.319	0.000	0.000	0.000	0.000
46	A	128	HIS	0	-0.018	-0.022	10.381	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	129	CYS	0	-0.057	-0.028	9.285	-0.121	-0.121	0.000	0.000	0.000	0.000
48	A	130	LEU	0	-0.001	-0.001	9.556	0.108	0.108	0.000	0.000	0.000	0.000
49	A	131	LYS	1	0.872	0.925	9.732	0.564	0.564	0.000	0.000	0.000	0.000
50	A	132	HIS	0	-0.030	-0.015	2.110	1.298	1.079	4.601	-1.355	-3.027	0.003
51	A	133	GLY	0	0.039	0.005	3.929	0.588	0.875	0.021	-0.073	-0.236	0.000
52	A	134	LEU	0	-0.035	-0.003	4.754	0.048	0.116	0.001	-0.010	-0.059	0.000
53	A	135	LYS	1	0.865	0.949	7.224	-0.721	-0.721	0.000	0.000	0.000	0.000
54	A	136	ALA	0	-0.045	-0.017	9.240	-0.122	-0.122	0.000	0.000	0.000	0.000
55	A	144	ASN	0	0.045	0.012	13.146	0.031	0.031	0.000	0.000	0.000	0.000
56	A	145	LYS	1	0.833	0.886	17.329	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	146	SER	0	0.021	0.006	12.932	-0.030	-0.030	0.000	0.000	0.000	0.000
58	A	147	PHE	0	0.056	0.018	13.060	0.038	0.038	0.000	0.000	0.000	0.000
59	A	148	TRP	0	-0.034	-0.032	14.320	0.016	0.016	0.000	0.000	0.000	0.000
60	A	149	GLY	0	-0.019	-0.005	16.647	0.012	0.012	0.000	0.000	0.000	0.000
61	A	150	PRO	0	0.027	0.005	13.553	0.009	0.009	0.000	0.000	0.000	0.000
62	A	151	LEU	0	-0.013	0.007	16.495	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	152	GLU	-1	-0.757	-0.844	19.533	0.019	0.019	0.000	0.000	0.000	0.000
64	A	153	LEU	0	-0.009	-0.013	17.305	0.003	0.003	0.000	0.000	0.000	0.000
65	A	154	VAL	0	0.008	0.008	20.541	0.004	0.004	0.000	0.000	0.000	0.000
66	A	155	GLU	-1	-0.815	-0.897	22.739	0.011	0.011	0.000	0.000	0.000	0.000
67	A	156	LYS	1	0.869	0.946	22.292	-0.087	-0.087	0.000	0.000	0.000	0.000
68	A	157	LEU	0	-0.077	-0.036	20.875	0.011	0.011	0.000	0.000	0.000	0.000
69	A	158	VAL	0	0.000	-0.004	24.434	0.001	0.001	0.000	0.000	0.000	0.000
70	A	159	PRO	0	0.023	0.008	27.032	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	160	GLU	-1	-0.804	-0.877	29.737	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	161	ALA	0	0.039	0.023	26.012	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	162	ALA	0	0.003	0.015	28.069	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	163	GLU	-1	-0.854	-0.896	30.120	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	164	ILE	0	0.014	0.023	26.004	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	165	THR	0	-0.035	-0.041	24.997	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	166	ALA	0	-0.001	0.016	27.580	0.000	0.000	0.000	0.000	0.000	0.000
78	A	167	SER	0	0.041	0.003	30.523	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	168	VAL	0	-0.075	-0.037	25.169	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	169	LYS	1	0.704	0.819	27.087	0.000	0.000	0.000	0.000	0.000	0.000
81	A	170	ASP	-1	-0.877	-0.927	29.260	-0.030	-0.030	0.000	0.000	0.000	0.000
82	A	171	LEU	0	-0.016	0.000	29.194	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	172	PRO	0	0.017	-0.010	31.810	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	173	GLY	0	0.005	0.014	32.401	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	174	LEU	0	-0.038	-0.005	25.794	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	175	LYS	1	0.948	0.974	27.187	0.086	0.086	0.000	0.000	0.000	0.000
87	A	176	THR	0	0.025	0.008	21.787	0.009	0.009	0.000	0.000	0.000	0.000
88	A	177	PRO	0	0.044	0.020	19.045	0.000	0.000	0.000	0.000	0.000	0.000
89	A	178	VAL	0	0.029	0.013	16.761	0.002	0.002	0.000	0.000	0.000	0.000
90	A	179	GLY	0	0.006	0.007	19.282	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	180	ARG	1	0.927	0.972	22.671	0.069	0.069	0.000	0.000	0.000	0.000
92	A	181	GLY	0	0.059	0.026	19.314	0.008	0.008	0.000	0.000	0.000	0.000
93	A	182	ARG	1	0.781	0.850	17.813	0.277	0.277	0.000	0.000	0.000	0.000
94	A	183	ALA	0	0.028	0.020	21.439	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	184	TRP	0	0.048	0.011	20.849	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	185	LEU	0	-0.002	-0.009	17.398	0.005	0.005	0.000	0.000	0.000	0.000
97	A	186	ARG	1	0.874	0.940	21.251	0.186	0.186	0.000	0.000	0.000	0.000
98	A	187	LEU	0	0.062	0.021	25.196	0.005	0.005	0.000	0.000	0.000	0.000
99	A	188	ALA	0	0.024	0.013	23.624	0.007	0.007	0.000	0.000	0.000	0.000
100	A	189	LEU	0	-0.063	-0.028	24.464	0.003	0.003	0.000	0.000	0.000	0.000
101	A	190	MET	0	-0.011	0.013	26.125	0.002	0.002	0.000	0.000	0.000	0.000
102	A	191	GLN	0	-0.008	-0.002	28.451	0.004	0.004	0.000	0.000	0.000	0.000
103	A	192	LYS	1	0.806	0.905	27.921	0.073	0.073	0.000	0.000	0.000	0.000
104	A	193	LYS	1	0.845	0.895	26.488	0.011	0.011	0.000	0.000	0.000	0.000
105	A	194	LEU	0	-0.024	-0.009	19.631	0.007	0.007	0.000	0.000	0.000	0.000
106	A	195	SER	0	-0.008	-0.029	20.966	0.009	0.009	0.000	0.000	0.000	0.000
107	A	196	GLU	-1	-0.862	-0.913	21.190	0.016	0.016	0.000	0.000	0.000	0.000
108	A	197	TYR	0	0.002	-0.034	22.039	0.020	0.020	0.000	0.000	0.000	0.000
109	A	198	MET	0	-0.008	-0.006	16.804	0.018	0.018	0.000	0.000	0.000	0.000
110	A	199	LYS	1	0.985	0.986	17.381	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	200	ALA	0	0.001	0.008	19.417	0.025	0.025	0.000	0.000	0.000	0.000
112	A	201	LEU	0	-0.009	0.001	16.135	0.023	0.023	0.000	0.000	0.000	0.000
113	A	202	ILE	0	0.010	0.013	13.264	0.043	0.043	0.000	0.000	0.000	0.000
114	A	203	ASN	0	-0.094	-0.049	15.250	0.043	0.043	0.000	0.000	0.000	0.000
115	A	204	LYS	1	0.933	0.959	17.094	-0.137	-0.137	0.000	0.000	0.000	0.000
116	A	205	LYS	1	0.832	0.908	10.761	-0.352	-0.352	0.000	0.000	0.000	0.000
117	A	206	GLU	-1	-0.914	-0.942	14.216	0.321	0.321	0.000	0.000	0.000	0.000
118	A	207	LEU	0	0.034	0.026	16.477	0.018	0.018	0.000	0.000	0.000	0.000
119	A	208	LEU	0	0.003	-0.005	12.444	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	209	SER	0	-0.025	-0.013	11.924	0.052	0.052	0.000	0.000	0.000	0.000
121	A	210	GLU	-1	-0.936	-0.963	13.011	0.210	0.210	0.000	0.000	0.000	0.000
122	A	211	PHE	0	-0.036	-0.034	12.876	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	212	TYR	0	-0.074	-0.057	8.040	-0.081	-0.081	0.000	0.000	0.000	0.000
124	A	213	GLU	-1	-0.847	-0.938	5.061	1.043	1.086	-0.001	-0.012	-0.030	0.000
125	A	214	VAL	0	-0.015	-0.014	6.895	0.135	0.135	0.000	0.000	0.000	0.000
126	A	215	ASN	0	0.015	0.010	2.618	-2.127	-1.749	3.948	-1.112	-3.214	-0.006
127	A	216	ALA	0	0.053	0.028	2.589	-3.730	-1.594	0.988	-1.282	-1.843	-0.016
128	A	217	LEU	0	-0.010	-0.005	4.840	-1.030	-0.974	0.000	0.011	-0.067	0.000
129	A	218	MET	0	-0.024	-0.014	6.616	-0.110	-0.110	0.000	0.000	0.000	0.000
130	A	219	MET	0	-0.016	0.005	7.291	-0.153	-0.153	0.000	0.000	0.000	0.000
131	A	220	GLU	-1	-0.844	-0.878	5.064	0.625	0.625	0.000	0.000	0.000	0.000
132	A	221	GLU	-1	-0.918	-0.955	8.241	0.050	0.050	0.000	0.000	0.000	0.000
133	A	222	GLU	-1	-0.782	-0.901	6.748	-0.560	-0.560	0.000	0.000	0.000	0.000
134	A	223	GLY	0	0.050	0.015	9.745	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	224	ALA	0	-0.016	-0.009	11.512	0.003	0.003	0.000	0.000	0.000	0.000
136	A	225	ILE	0	-0.014	-0.007	13.457	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	226	ILE	0	-0.008	-0.010	11.164	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	227	ALA	0	-0.005	-0.008	15.085	0.005	0.005	0.000	0.000	0.000	0.000
139	A	228	GLY	0	-0.002	0.004	17.521	0.008	0.008	0.000	0.000	0.000	0.000
140	A	229	LEU	0	-0.020	-0.021	16.216	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	230	LEU	0	-0.008	-0.009	17.416	0.000	0.000	0.000	0.000	0.000	0.000
142	A	231	VAL	0	-0.013	-0.004	20.701	0.006	0.006	0.000	0.000	0.000	0.000
143	A	232	GLY	0	-0.002	0.009	23.429	0.005	0.005	0.000	0.000	0.000	0.000
144	A	233	LEU	0	-0.006	-0.022	21.224	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	234	ASN	0	0.044	0.056	25.151	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	235	VAL	0	0.011	0.011	27.798	0.006	0.006	0.000	0.000	0.000	0.000
147	A	236	ILE	0	-0.032	-0.015	26.412	0.001	0.001	0.000	0.000	0.000	0.000
148	A	237	ASP	-1	-0.843	-0.882	29.635	-0.064	-0.064	0.000	0.000	0.000	0.000
149	A	238	ALA	0	-0.003	-0.012	29.916	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	239	ASN	0	0.025	-0.006	31.889	0.005	0.005	0.000	0.000	0.000	0.000
151	A	240	PHE	0	-0.037	-0.028	27.275	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	241	CYS	0	-0.065	-0.033	31.991	0.001	0.001	0.000	0.000	0.000	0.000
153	A	242	MET	0	0.023	0.015	35.492	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	243	LYS	1	0.854	0.935	36.723	0.081	0.081	0.000	0.000	0.000	0.000
155	A	244	GLY	0	0.017	0.014	40.042	0.002	0.002	0.000	0.000	0.000	0.000
156	A	245	GLU	-1	-0.870	-0.951	40.227	-0.066	-0.066	0.000	0.000	0.000	0.000
157	A	246	ASP	-1	-0.860	-0.916	40.272	-0.072	-0.072	0.000	0.000	0.000	0.000
158	A	247	LEU	0	-0.080	-0.049	43.837	0.001	0.001	0.000	0.000	0.000	0.000
159	A	248	ASP	-1	-0.914	-0.944	46.757	-0.040	-0.040	0.000	0.000	0.000	0.000
160	A	249	SER	0	-0.056	-0.044	48.862	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	250	GLN	0	-0.054	-0.011	52.424	0.003	0.003	0.000	0.000	0.000	0.000
162	A	251	VAL	0	0.003	0.007	55.600	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:83:MET)