FMO DATABASE

FMODB ID: 6NM8Z

Calculation Name: 5CWJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CWJ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	160
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1612882.530847
FMO2-HF: Nuclear repulsion	1550202.055263
FMO2-HF: Total energy	-62680.475584
FMO2-MP2: Total energy	-62867.391593

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:2:ASP)

Summations of interaction energy for fragment #1(A:2:ASP)

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.
104.372	113.762	5.851	-7.084	-8.158	0.049

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.855 / q_NPA : -0.955

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	4	GLU	-1	-0.852	-0.937	2.840	25.144	30.143	0.438	-2.642	-2.795	0.022
4	A	5	GLU	-1	-1.013	-0.998	2.204	24.621	28.117	5.387	-4.079	-4.805	0.025
5	A	6	GLU	-1	-0.867	-0.945	3.637	20.619	21.514	0.026	-0.363	-0.558	0.002
6	A	7	GLN	0	0.000	-0.004	6.060	-2.434	-2.434	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.945	-0.967	6.950	22.632	22.632	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.886	0.942	7.120	-32.131	-32.131	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.030	0.019	9.881	-3.120	-3.120	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.892	0.958	8.404	-33.918	-33.918	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.926	0.962	12.628	-21.744	-21.744	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.032	0.030	13.647	-1.491	-1.491	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.029	0.029	16.157	-1.232	-1.232	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.900	0.945	16.990	-17.870	-17.870	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.911	-0.988	17.445	14.898	14.898	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.021	0.028	19.841	-0.809	-0.809	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.873	0.928	21.085	-14.633	-14.633	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.787	0.905	19.798	-15.538	-15.538	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.056	-0.032	24.161	-0.620	-0.620	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.030	0.018	25.957	-0.447	-0.447	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.031	-0.005	27.612	-0.419	-0.419	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.683	-0.822	27.865	10.671	10.671	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.965	-0.983	27.562	10.515	10.515	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.007	0.004	24.347	0.330	0.330	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.023	0.024	23.349	0.652	0.652	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.886	0.929	23.287	-9.677	-9.677	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.034	-0.013	20.272	-0.326	-0.326	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.011	0.003	19.367	0.584	0.584	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.032	-0.017	18.380	0.851	0.851	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.883	-0.936	18.685	14.020	14.020	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.883	-0.943	16.095	15.859	15.859	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.076	-0.044	13.989	1.248	1.248	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.054	0.023	13.670	1.050	1.050	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.024	-0.017	14.600	0.887	0.887	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.147	-0.079	9.587	0.780	0.780	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.034	0.016	9.730	1.294	1.294	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.878	0.961	11.566	-14.497	-14.497	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.839	0.936	8.518	-22.277	-22.277	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.016	-0.010	6.452	1.188	1.188	0.000	0.000	0.000	0.000
40	A	41	GLN	0	0.009	-0.014	7.354	-2.251	-2.251	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.831	-0.895	6.425	36.850	36.850	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.043	-0.003	8.444	-1.409	-1.409	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.884	-0.929	8.685	32.661	32.661	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.048	-0.021	6.052	-1.158	-1.158	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.012	-0.004	9.468	-2.247	-2.247	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.903	-0.956	12.309	17.496	17.496	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.944	-0.967	11.446	21.787	21.787	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.019	-0.023	12.442	-1.294	-1.294	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.023	0.014	14.169	-1.433	-1.433	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.956	0.969	15.554	-20.118	-20.118	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.068	-0.036	15.055	-1.095	-1.095	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.045	0.030	17.437	-0.915	-0.915	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.020	0.003	19.966	-0.859	-0.859	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.878	0.926	16.030	-18.432	-18.432	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.008	0.008	19.054	-0.482	-0.482	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.009	-0.001	23.191	-0.563	-0.563	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.772	0.863	25.511	-11.966	-11.966	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.939	-0.957	25.253	11.777	11.777	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.066	-0.049	27.347	-0.416	-0.416	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.041	0.016	29.259	-0.351	-0.351	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.064	-0.037	30.845	-0.364	-0.364	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.696	-0.804	31.490	9.076	9.076	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.881	-0.926	30.120	9.813	9.813	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.020	0.013	27.355	0.276	0.276	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.026	0.016	26.823	0.489	0.489	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.889	0.937	27.800	-9.456	-9.456	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.087	-0.070	25.129	0.470	0.470	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.035	0.030	23.153	0.420	0.420	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.004	-0.004	23.143	0.419	0.419	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.898	0.940	24.474	-10.606	-10.606	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.044	0.034	19.719	0.143	0.143	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.001	0.001	19.619	0.558	0.558	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.026	0.000	20.309	0.267	0.267	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.956	-0.975	18.654	13.867	13.867	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.008	-0.003	14.892	0.197	0.197	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.008	-0.011	17.009	0.362	0.362	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.851	0.932	19.423	-11.767	-11.767	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.926	-0.958	16.058	15.263	15.263	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.007	0.018	15.510	0.775	0.775	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.002	-0.017	15.283	-0.285	-0.285	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.864	-0.927	15.904	16.923	16.923	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.018	-0.054	17.820	-0.158	-0.158	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.926	-0.946	18.290	16.031	16.031	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.015	0.012	14.955	-0.231	-0.231	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.022	-0.013	18.152	-0.596	-0.596	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.948	-0.982	21.098	11.874	11.874	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.918	-0.949	19.211	14.202	14.202	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.006	-0.012	19.922	-0.383	-0.383	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.015	-0.009	21.636	-0.559	-0.559	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.876	0.934	23.176	-13.447	-13.447	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.028	-0.018	21.346	-0.471	-0.471	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.016	0.010	24.303	-0.337	-0.337	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.013	0.008	26.392	-0.352	-0.352	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.890	0.933	24.573	-12.701	-12.701	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.008	0.008	23.540	-0.176	-0.176	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.022	0.007	28.047	-0.266	-0.266	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.915	0.958	31.320	-9.989	-9.989	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.885	-0.908	28.951	10.469	10.469	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.107	-0.073	32.192	-0.217	-0.217	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.009	-0.004	34.706	-0.224	-0.224	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.043	-0.042	36.171	-0.235	-0.235	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.718	-0.804	37.229	7.713	7.713	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.948	-0.989	36.648	7.897	7.897	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.001	0.002	32.771	0.208	0.208	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.048	0.025	32.897	0.320	0.320	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.944	0.987	34.517	-7.893	-7.893	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.079	-0.060	30.867	0.296	0.296	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.056	0.036	29.882	0.249	0.249	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.003	0.007	30.385	0.212	0.212	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.870	0.925	31.871	-8.900	-8.900	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.050	0.036	26.633	0.071	0.071	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.025	0.012	27.237	0.280	0.280	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.005	-0.008	28.513	0.079	0.079	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-1.011	-1.014	27.003	10.360	10.360	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.024	0.022	23.342	0.079	0.079	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.021	0.008	25.541	0.140	0.140	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.859	0.934	28.192	-9.836	-9.836	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.918	-0.958	23.738	11.080	11.080	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.010	0.033	24.307	0.241	0.241	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.023	0.010	23.604	-0.663	-0.663	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.784	-0.888	24.843	11.596	11.596	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.014	-0.003	26.842	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.911	0.956	24.812	-12.291	-12.291	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.063	0.042	23.979	-0.077	-0.077	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.054	-0.032	26.980	-0.200	-0.200	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.969	-0.974	30.221	9.259	9.259	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.712	-0.841	26.940	10.777	10.777	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.003	-0.010	28.724	-0.122	-0.122	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.022	-0.011	30.144	-0.264	-0.264	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.782	0.885	29.795	-10.505	-10.505	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.007	-0.010	29.097	-0.222	-0.222	0.000	0.000	0.000	0.000
132	A	133	ILE	0	0.003	0.002	32.198	-0.163	-0.163	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.822	0.875	34.140	-8.229	-8.229	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.005	-0.002	33.211	0.060	0.060	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.017	0.006	31.148	-0.097	-0.097	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.012	-0.013	35.475	-0.157	-0.157	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.990	-0.988	38.843	7.381	7.381	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.981	-0.999	35.490	8.622	8.622	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.049	-0.008	38.863	-0.169	-0.169	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.030	0.014	40.589	-0.162	-0.162	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.105	-0.119	42.646	-0.248	-0.248	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.877	-0.939	44.370	6.598	6.598	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.910	-0.965	42.625	7.071	7.071	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.049	0.041	39.947	0.121	0.121	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.901	0.921	40.412	-6.728	-6.728	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.921	0.972	42.250	-6.797	-6.797	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.061	-0.039	35.672	-0.085	-0.085	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.045	0.015	37.647	0.146	0.146	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.935	-0.972	38.546	7.386	7.386	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.849	0.936	40.643	-7.193	-7.193	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.021	-0.001	35.062	0.052	0.052	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.725	-0.826	36.068	8.145	8.145	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.939	-0.979	37.425	7.417	7.417	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.871	-0.933	35.629	8.027	8.027	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.018	-0.009	32.231	0.103	0.103	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.869	0.918	34.993	-7.947	-7.947	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.856	0.939	37.598	-7.896	-7.896	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.790	0.879	28.849	-10.072	-10.072	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.030	-0.006	34.523	0.093	0.093	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.067	-0.017	35.518	-0.066	-0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)