FMO DATABASE

FMODB ID: R9ZV8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1619166.6323
FMO2-HF: Nuclear repulsion	1556484.68165
FMO2-HF: Total energy	-62681.95065
FMO2-MP2: Total energy	-62868.881377

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.
80.108	84.706	13.361	-8.113	-9.846	0.087

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 : -0.849 / q_NPA : -0.938

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	-0.734	-0.840	2.263	22.247	25.780	3.806	-3.229	-4.110	0.033
4	A	5	GLU	-1	-0.943	-0.950	1.891	10.954	10.894	9.530	-4.368	-5.102	0.051
5	A	6	GLU	-1	-0.822	-0.901	3.687	19.409	20.534	0.025	-0.516	-0.634	0.003
6	A	7	GLN	0	-0.042	-0.030	5.849	-3.111	-3.111	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.884	-0.932	6.524	22.265	22.265	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.784	0.871	5.583	-36.692	-36.692	0.000	0.000	0.000	0.000
9	A	10	ILE	0	0.019	0.009	9.654	-3.391	-3.391	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.721	0.813	8.078	-36.077	-36.077	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.842	0.911	12.150	-22.004	-22.004	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.018	0.020	13.144	-1.567	-1.567	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.037	0.027	16.020	-1.241	-1.241	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.901	0.953	16.330	-18.725	-18.725	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.797	-0.894	17.402	15.414	15.414	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.022	0.020	19.913	-0.881	-0.881	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.779	0.843	20.540	-14.665	-14.665	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.754	0.868	19.776	-15.717	-15.717	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.049	-0.025	24.145	-0.637	-0.637	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.017	0.013	25.854	-0.481	-0.481	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.004	0.016	27.822	-0.196	-0.196	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.664	-0.784	27.376	10.873	10.873	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.989	-0.989	27.330	10.504	10.504	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.023	0.003	23.796	0.377	0.377	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.022	0.001	22.917	0.681	0.681	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.853	0.901	23.218	-9.811	-9.811	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.067	-0.033	19.884	-0.321	-0.321	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.030	0.007	19.015	0.565	0.565	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.043	-0.019	18.330	0.882	0.882	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.867	-0.916	18.656	14.336	14.336	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.870	-0.929	15.873	16.097	16.097	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.042	-0.027	13.960	1.254	1.254	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.039	0.019	13.700	1.054	1.054	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.026	-0.030	14.417	1.125	1.125	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.089	-0.017	8.962	0.460	0.460	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.056	0.014	10.096	0.972	0.972	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.721	0.835	11.779	-14.895	-14.895	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.796	0.886	9.068	-21.256	-21.256	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.001	-0.010	6.288	0.774	0.774	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.086	-0.060	7.288	-3.043	-3.043	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.827	-0.876	6.777	38.004	38.004	0.000	0.000	0.000	0.000
42	A	43	SER	0	0.012	-0.047	8.850	-0.175	-0.175	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.854	-0.901	9.094	31.603	31.603	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.027	-0.007	6.180	-1.056	-1.056	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.008	-0.003	9.514	-2.433	-2.433	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.811	-0.898	12.404	18.353	18.353	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.834	-0.890	10.488	23.363	23.363	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.010	-0.003	12.565	-1.455	-1.455	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.011	0.008	14.319	-1.491	-1.491	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.812	0.872	15.334	-20.036	-20.036	0.000	0.000	0.000	0.000
51	A	52	VAL	0	-0.081	-0.014	14.524	-0.963	-0.963	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.014	0.019	17.322	-1.028	-1.028	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.020	-0.003	20.070	-0.841	-0.841	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.771	0.842	14.845	-19.758	-19.758	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.009	0.007	18.875	-0.553	-0.553	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.018	-0.007	22.693	-0.618	-0.618	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.761	0.851	24.993	-11.979	-11.979	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.821	-0.855	24.312	12.381	12.381	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.064	-0.059	26.454	-0.447	-0.447	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.020	0.005	28.902	-0.382	-0.382	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.051	-0.041	31.011	-0.388	-0.388	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.735	-0.827	31.245	9.222	9.222	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.830	-0.890	30.026	10.091	10.091	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.008	0.015	27.271	0.298	0.298	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.020	0.011	26.682	0.514	0.514	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.858	0.913	27.644	-9.423	-9.423	0.000	0.000	0.000	0.000
67	A	68	GLN	0	-0.064	-0.056	24.894	0.456	0.456	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.039	0.025	23.009	0.444	0.444	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.019	-0.015	23.124	0.431	0.431	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.915	0.951	24.535	-11.059	-11.059	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.046	0.031	19.592	0.165	0.165	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.009	0.001	19.574	0.607	0.607	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.022	-0.002	20.477	0.237	0.237	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.957	-0.959	19.498	13.330	13.330	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.037	0.011	15.054	0.167	0.167	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.012	-0.015	17.240	0.357	0.357	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.817	0.902	19.658	-12.009	-12.009	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.832	-0.893	16.018	14.994	14.994	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.009	0.033	15.275	0.777	0.777	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.036	-0.044	15.153	-0.124	-0.124	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.846	-0.885	15.696	17.839	17.839	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.011	-0.058	17.792	-0.078	-0.078	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.913	-0.941	18.457	15.663	15.663	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.024	0.016	14.869	-0.227	-0.227	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.021	-0.013	18.134	-0.563	-0.563	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.891	-0.940	21.066	12.329	12.329	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.841	-0.904	19.091	14.686	14.686	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.010	-0.009	20.016	-0.340	-0.340	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.020	-0.011	21.752	-0.569	-0.569	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.809	0.881	22.602	-13.813	-13.813	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.044	-0.030	21.236	-0.466	-0.466	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.000	0.006	24.249	-0.351	-0.351	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.002	0.006	26.479	-0.366	-0.366	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.903	0.949	23.469	-13.117	-13.117	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.029	0.012	23.421	-0.235	-0.235	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.014	0.007	27.923	-0.278	-0.278	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.780	0.866	31.267	-9.716	-9.716	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.858	-0.898	28.187	10.911	10.911	0.000	0.000	0.000	0.000
99	A	100	SER	0	-0.097	-0.069	31.630	-0.188	-0.188	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.007	-0.002	34.878	-0.238	-0.238	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.031	-0.031	36.203	-0.218	-0.218	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.737	-0.833	37.197	7.810	7.810	0.000	0.000	0.000	0.000
103	A	104	GLU	-1	-0.935	-0.980	36.673	7.985	7.985	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.018	0.008	32.580	0.200	0.200	0.000	0.000	0.000	0.000
105	A	106	LEU	0	0.036	0.016	32.793	0.329	0.329	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.806	0.892	34.417	-7.704	-7.704	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.044	-0.038	30.604	0.232	0.232	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.046	0.026	29.861	0.244	0.244	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.007	-0.005	30.540	0.199	0.199	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.809	0.887	31.421	-9.231	-9.231	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.016	0.018	26.741	0.101	0.101	0.000	0.000	0.000	0.000
112	A	113	VAL	0	0.024	0.017	27.132	0.323	0.323	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.023	0.007	28.610	0.092	0.092	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.874	-0.918	27.501	10.274	10.274	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.027	0.024	23.413	0.068	0.068	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.005	0.000	25.714	0.114	0.114	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.763	0.881	27.907	-10.680	-10.680	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.810	-0.897	24.004	10.743	10.743	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.007	0.016	24.392	0.146	0.146	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.026	0.006	22.709	-0.801	-0.801	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.760	-0.824	24.652	11.944	11.944	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.018	-0.008	26.711	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.925	0.940	23.737	-12.689	-12.689	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.020	0.023	23.831	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.034	-0.017	26.914	-0.164	-0.164	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.959	-0.969	30.260	9.525	9.525	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.750	-0.853	26.762	10.964	10.964	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.013	-0.009	28.774	-0.126	-0.126	0.000	0.000	0.000	0.000
129	A	130	ILE	0	-0.018	-0.008	30.213	-0.263	-0.263	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.787	0.868	29.861	-10.603	-10.603	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.003	-0.004	29.337	-0.233	-0.233	0.000	0.000	0.000	0.000
132	A	133	ILE	0	-0.019	-0.008	32.214	-0.175	-0.175	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.830	0.874	34.270	-8.240	-8.240	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.010	0.014	33.221	0.065	0.065	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.010	-0.002	30.894	-0.138	-0.138	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.004	-0.002	35.379	-0.151	-0.151	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.964	-0.978	38.974	7.388	7.388	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.868	-0.921	35.502	8.935	8.935	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.043	-0.020	38.818	-0.126	-0.126	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.020	0.010	40.847	-0.183	-0.183	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.043	-0.049	42.992	-0.317	-0.317	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.773	-0.881	44.247	6.848	6.848	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.778	-0.857	42.377	7.353	7.353	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.045	0.034	39.882	0.127	0.127	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.874	0.916	40.276	-6.860	-6.860	0.000	0.000	0.000	0.000
146	A	147	ARG	1	0.781	0.878	42.026	-6.838	-6.838	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.084	-0.015	35.756	-0.104	-0.104	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.066	0.024	37.527	0.124	0.124	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.836	-0.909	38.399	7.205	7.205	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.758	0.839	40.588	-7.315	-7.315	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.003	0.007	34.964	0.040	0.040	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.739	-0.824	35.983	8.198	8.198	0.000	0.000	0.000	0.000
153	A	154	GLU	-1	-0.855	-0.929	37.287	7.640	7.640	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.816	-0.865	35.453	8.156	8.156	0.000	0.000	0.000	0.000
155	A	156	ILE	0	-0.009	-0.002	32.438	0.106	0.106	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.822	0.886	34.987	-7.868	-7.868	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.750	0.837	37.419	-8.022	-8.022	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.798	0.891	28.908	-10.197	-10.197	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.006	0.007	34.445	0.120	0.120	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.089	-0.031	35.382	-0.158	-0.158	0.000	0.000	0.000	0.000

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