FMO DATABASE

FMODB ID: MVRLZ

Calculation Name: 5MU7-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MU7

Chain ID: B

ChEMBL ID:

UniProt ID: G0S6I4

Base Structure: X-ray

Registration Date: 2023-06-22

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1416242.934903
FMO2-HF: Nuclear repulsion	1356234.556239
FMO2-HF: Total energy	-60008.378664
FMO2-MP2: Total energy	-60184.459429

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(B:2:VAL)

Summations of interaction energy for fragment #1(B:2:VAL)

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.
-20.341	-59.863	79.539	-21.689	-18.332	-0.034

Interaction energy analysis for fragmet #1(B:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.006

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	B	4	LEU	0	-0.009	-0.001	2.195	-0.098	0.989	2.363	-0.979	-2.472	0.000
4	B	5	ALA	0	0.004	-0.008	4.364	-0.219	-0.077	0.000	-0.024	-0.117	0.000
5	B	6	ALA	0	0.028	0.039	7.910	-0.177	-0.177	0.000	0.000	0.000	0.000
6	B	7	SER	0	-0.071	-0.054	10.878	0.131	0.131	0.000	0.000	0.000	0.000
7	B	8	ILE	0	0.085	0.058	14.245	-0.037	-0.037	0.000	0.000	0.000	0.000
8	B	9	CYS	0	-0.005	-0.010	17.654	0.036	0.036	0.000	0.000	0.000	0.000
9	B	10	THR	0	0.075	0.039	19.458	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	11	ARG	1	0.994	0.988	21.451	0.067	0.067	0.000	0.000	0.000	0.000
11	B	12	GLY	0	-0.021	-0.012	23.438	0.012	0.012	0.000	0.000	0.000	0.000
12	B	13	GLY	0	0.014	0.015	19.860	0.017	0.017	0.000	0.000	0.000	0.000
13	B	14	LYS	1	0.895	0.950	19.960	-0.026	-0.026	0.000	0.000	0.000	0.000
14	B	15	ALA	0	0.022	0.012	17.536	-0.019	-0.019	0.000	0.000	0.000	0.000
15	B	16	VAL	0	-0.001	0.006	19.279	0.009	0.009	0.000	0.000	0.000	0.000
16	B	17	LEU	0	0.003	0.009	16.339	0.008	0.008	0.000	0.000	0.000	0.000
17	B	18	ALA	0	-0.033	-0.026	14.202	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	19	ARG	1	0.786	0.885	11.341	0.251	0.251	0.000	0.000	0.000	0.000
19	B	20	ALA	0	-0.034	-0.017	9.428	-0.056	-0.056	0.000	0.000	0.000	0.000
20	B	21	PHE	0	0.013	-0.004	5.940	-0.049	-0.049	0.000	0.000	0.000	0.000
21	B	22	HIS	0	0.012	-0.006	2.209	-1.127	-0.689	1.090	-0.440	-1.088	0.000
22	B	23	ASP	-1	-0.947	-0.962	5.590	1.792	1.792	0.000	0.000	0.000	0.000
23	B	24	ILE	0	-0.005	0.004	7.242	0.069	0.069	0.000	0.000	0.000	0.000
24	B	25	LYS	1	0.960	0.975	9.291	-0.457	-0.457	0.000	0.000	0.000	0.000
25	B	26	ARG	1	1.027	1.002	12.582	0.021	0.021	0.000	0.000	0.000	0.000
26	B	27	SER	0	0.029	0.015	14.221	0.012	0.012	0.000	0.000	0.000	0.000
27	B	28	ARG	1	0.925	0.973	11.827	-0.647	-0.647	0.000	0.000	0.000	0.000
28	B	29	VAL	0	0.040	0.014	10.369	0.025	0.025	0.000	0.000	0.000	0.000
29	B	30	GLU	-1	-0.913	-0.970	12.874	0.066	0.066	0.000	0.000	0.000	0.000
30	B	31	ALA	0	-0.033	-0.011	16.261	-0.014	-0.014	0.000	0.000	0.000	0.000
31	B	32	LEU	0	-0.030	-0.011	10.562	0.005	0.005	0.000	0.000	0.000	0.000
32	B	33	LEU	0	0.020	0.001	13.589	-0.024	-0.024	0.000	0.000	0.000	0.000
33	B	34	ALA	0	0.000	0.008	16.217	-0.025	-0.025	0.000	0.000	0.000	0.000
34	B	35	SER	0	-0.052	-0.022	17.090	-0.005	-0.005	0.000	0.000	0.000	0.000
35	B	36	PHE	0	-0.021	0.007	15.172	0.007	0.007	0.000	0.000	0.000	0.000
36	B	37	PRO	0	0.025	0.017	17.641	-0.013	-0.013	0.000	0.000	0.000	0.000
37	B	38	LYS	1	0.937	0.960	20.888	-0.116	-0.116	0.000	0.000	0.000	0.000
38	B	39	ALA	0	0.002	-0.003	17.480	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	40	ALA	0	-0.008	0.001	17.754	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	41	ASN	0	-0.006	-0.005	19.203	-0.027	-0.027	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.038	-0.001	22.141	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	43	GLY	0	0.025	0.014	21.801	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	44	THR	0	-0.063	-0.031	19.056	-0.007	-0.007	0.000	0.000	0.000	0.000
44	B	45	GLN	0	0.035	-0.002	15.230	-0.006	-0.006	0.000	0.000	0.000	0.000
45	B	46	HIS	0	0.014	0.011	18.517	0.007	0.007	0.000	0.000	0.000	0.000
46	B	47	THR	0	-0.008	0.011	12.857	-0.014	-0.014	0.000	0.000	0.000	0.000
47	B	48	THR	0	0.014	-0.006	11.002	-0.077	-0.077	0.000	0.000	0.000	0.000
48	B	49	VAL	0	-0.038	0.002	12.522	0.039	0.039	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.869	-0.937	10.837	0.552	0.552	0.000	0.000	0.000	0.000
50	B	51	GLN	0	-0.040	-0.033	12.560	-0.081	-0.081	0.000	0.000	0.000	0.000
51	B	52	ASP	-1	-0.806	-0.887	12.625	0.674	0.674	0.000	0.000	0.000	0.000
52	B	53	ASN	0	-0.100	-0.071	10.312	-0.118	-0.118	0.000	0.000	0.000	0.000
53	B	54	VAL	0	-0.014	-0.003	7.906	0.507	0.507	0.000	0.000	0.000	0.000
54	B	55	ARG	1	0.852	0.919	6.606	-0.649	-0.649	0.000	0.000	0.000	0.000
55	B	56	PHE	0	-0.014	-0.011	8.177	-0.032	-0.032	0.000	0.000	0.000	0.000
56	B	57	VAL	0	0.025	0.005	7.737	0.041	0.041	0.000	0.000	0.000	0.000
57	B	58	TYR	0	-0.030	-0.020	10.445	-0.055	-0.055	0.000	0.000	0.000	0.000
58	B	59	GLN	0	0.050	0.018	13.849	-0.024	-0.024	0.000	0.000	0.000	0.000
59	B	60	PRO	0	-0.019	-0.016	17.118	0.003	0.003	0.000	0.000	0.000	0.000
60	B	61	LEU	0	-0.010	-0.011	19.002	-0.030	-0.030	0.000	0.000	0.000	0.000
61	B	62	ASP	-1	-0.871	-0.928	21.758	-0.097	-0.097	0.000	0.000	0.000	0.000
62	B	63	GLU	-1	-0.951	-0.966	25.015	-0.061	-0.061	0.000	0.000	0.000	0.000
63	B	64	LEU	0	-0.073	-0.047	21.805	0.018	0.018	0.000	0.000	0.000	0.000
64	B	65	TYR	0	-0.065	-0.025	17.626	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	66	MET	0	0.014	0.022	13.321	0.013	0.013	0.000	0.000	0.000	0.000
66	B	67	VAL	0	-0.008	-0.014	12.100	-0.017	-0.017	0.000	0.000	0.000	0.000
67	B	68	LEU	0	0.003	0.012	7.592	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	69	ILE	0	-0.013	-0.005	6.935	0.154	0.154	0.000	0.000	0.000	0.000
69	B	70	THR	0	0.031	0.016	2.996	-0.986	-0.395	0.030	-0.213	-0.409	0.000
70	B	71	ASN	0	0.024	-0.010	1.717	-4.004	-35.380	48.447	-11.249	-5.823	0.022
71	B	72	LYS	1	0.936	0.956	4.561	-1.713	-1.630	-0.001	-0.013	-0.069	0.000
72	B	73	GLN	0	-0.025	-0.008	5.855	-0.798	-0.798	0.000	0.000	0.000	0.000
73	B	74	SER	0	-0.030	0.000	1.697	-3.139	-15.722	23.858	-7.420	-3.855	-0.028
74	B	75	ASN	0	0.014	0.020	3.197	0.732	0.513	0.041	0.398	-0.220	-0.001
75	B	76	ILE	0	0.090	0.038	5.954	-0.358	-0.358	0.000	0.000	0.000	0.000
76	B	77	LEU	0	0.007	-0.005	7.650	-0.025	-0.025	0.000	0.000	0.000	0.000
77	B	78	GLN	0	-0.002	0.006	5.459	-0.669	-0.669	0.000	0.000	0.000	0.000
78	B	79	ASP	-1	-0.811	-0.906	4.276	-4.803	-4.549	-0.001	-0.116	-0.138	-0.001
79	B	80	ILE	0	-0.028	-0.021	7.302	0.236	0.236	0.000	0.000	0.000	0.000
80	B	81	ASP	-1	-0.863	-0.915	10.885	-0.726	-0.726	0.000	0.000	0.000	0.000
81	B	82	THR	0	0.018	-0.003	7.025	0.167	0.167	0.000	0.000	0.000	0.000
82	B	83	LEU	0	-0.049	-0.003	9.885	0.146	0.146	0.000	0.000	0.000	0.000
83	B	84	HIS	0	-0.017	-0.014	11.794	0.129	0.129	0.000	0.000	0.000	0.000
84	B	85	LEU	0	0.023	0.030	12.281	0.079	0.079	0.000	0.000	0.000	0.000
85	B	86	PHE	0	0.017	-0.018	9.940	0.072	0.072	0.000	0.000	0.000	0.000
86	B	87	ALA	0	-0.014	-0.013	14.223	0.084	0.084	0.000	0.000	0.000	0.000
87	B	88	GLN	0	0.000	-0.001	17.157	0.021	0.021	0.000	0.000	0.000	0.000
88	B	89	VAL	0	-0.003	0.001	16.222	0.042	0.042	0.000	0.000	0.000	0.000
89	B	90	VAL	0	0.003	-0.002	17.590	0.047	0.047	0.000	0.000	0.000	0.000
90	B	91	THR	0	0.000	-0.016	20.140	0.026	0.026	0.000	0.000	0.000	0.000
91	B	92	ASN	0	-0.075	-0.025	22.186	0.030	0.030	0.000	0.000	0.000	0.000
92	B	93	THR	0	-0.040	-0.009	21.605	0.013	0.013	0.000	0.000	0.000	0.000
93	B	94	CYS	0	-0.080	-0.019	23.072	0.022	0.022	0.000	0.000	0.000	0.000
94	B	95	ARG	1	0.905	0.968	25.926	0.098	0.098	0.000	0.000	0.000	0.000
95	B	96	THR	0	-0.023	-0.013	28.594	0.000	0.000	0.000	0.000	0.000	0.000
96	B	97	LEU	0	0.026	0.003	22.872	-0.011	-0.011	0.000	0.000	0.000	0.000
97	B	98	GLU	-1	-0.874	-0.942	25.988	-0.080	-0.080	0.000	0.000	0.000	0.000
98	B	99	GLU	-1	-0.901	-0.956	25.062	-0.056	-0.056	0.000	0.000	0.000	0.000
99	B	100	ARG	1	0.937	0.961	26.294	0.050	0.050	0.000	0.000	0.000	0.000
100	B	101	GLU	-1	-0.824	-0.918	27.380	-0.118	-0.118	0.000	0.000	0.000	0.000
101	B	102	ILE	0	0.060	0.015	21.673	-0.008	-0.008	0.000	0.000	0.000	0.000
102	B	103	LEU	0	-0.046	-0.033	23.649	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	104	ARG	1	0.832	0.930	25.196	0.118	0.118	0.000	0.000	0.000	0.000
104	B	105	ASN	0	-0.022	0.004	23.712	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	106	ALA	0	0.034	0.027	21.310	-0.021	-0.021	0.000	0.000	0.000	0.000
106	B	107	TYR	0	-0.005	-0.026	19.905	-0.014	-0.014	0.000	0.000	0.000	0.000
107	B	108	GLU	-1	-0.842	-0.923	20.107	-0.164	-0.164	0.000	0.000	0.000	0.000
108	B	109	LEU	0	-0.021	-0.016	18.233	-0.032	-0.032	0.000	0.000	0.000	0.000
109	B	110	ILE	0	-0.072	-0.040	14.882	-0.042	-0.042	0.000	0.000	0.000	0.000
110	B	111	SER	0	0.020	0.010	15.075	-0.038	-0.038	0.000	0.000	0.000	0.000
111	B	112	ALA	0	0.029	0.022	16.280	-0.030	-0.030	0.000	0.000	0.000	0.000
112	B	113	PHE	0	-0.064	-0.044	11.993	-0.055	-0.055	0.000	0.000	0.000	0.000
113	B	114	ASP	-1	-0.775	-0.888	11.389	-0.476	-0.476	0.000	0.000	0.000	0.000
114	B	115	GLU	-1	-0.890	-0.936	12.241	-0.427	-0.427	0.000	0.000	0.000	0.000
115	B	116	ILE	0	-0.090	-0.022	9.439	-0.072	-0.072	0.000	0.000	0.000	0.000
116	B	117	ILE	0	-0.029	-0.031	5.336	-0.269	-0.269	0.000	0.000	0.000	0.000
117	B	118	ASN	0	0.083	0.042	7.373	0.309	0.309	0.000	0.000	0.000	0.000
118	B	119	LEU	0	-0.031	-0.024	6.087	-0.183	-0.183	0.000	0.000	0.000	0.000
119	B	120	GLY	0	-0.023	-0.009	2.077	-0.335	-0.396	2.746	-1.498	-1.186	-0.005
120	B	121	TYR	0	-0.027	-0.020	2.811	-4.312	-2.216	0.967	-0.123	-2.941	-0.021
121	B	122	ARG	1	0.870	0.931	4.457	1.723	1.749	-0.001	-0.012	-0.014	0.000
122	B	123	GLU	-1	-0.892	-0.931	7.356	-0.600	-0.600	0.000	0.000	0.000	0.000
123	B	124	ASN	0	-0.105	-0.059	10.996	-0.123	-0.123	0.000	0.000	0.000	0.000
124	B	125	LEU	0	0.023	0.021	13.198	0.100	0.100	0.000	0.000	0.000	0.000
125	B	126	THR	0	-0.003	-0.012	15.562	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	127	ILE	0	0.068	0.016	18.463	0.004	0.004	0.000	0.000	0.000	0.000
127	B	128	ASN	0	-0.022	-0.007	19.779	0.026	0.026	0.000	0.000	0.000	0.000
128	B	129	GLN	0	0.036	0.026	18.376	-0.012	-0.012	0.000	0.000	0.000	0.000
129	B	130	ILE	0	0.057	0.041	15.382	0.016	0.016	0.000	0.000	0.000	0.000
130	B	131	LYS	1	0.923	0.958	19.008	0.233	0.233	0.000	0.000	0.000	0.000
131	B	132	THR	0	-0.030	-0.024	22.585	0.026	0.026	0.000	0.000	0.000	0.000
132	B	133	PHE	0	-0.045	-0.019	16.564	0.023	0.023	0.000	0.000	0.000	0.000
133	B	134	LEU	0	-0.016	-0.016	18.597	0.020	0.020	0.000	0.000	0.000	0.000
134	B	135	GLU	-1	-0.979	-0.990	21.982	-0.176	-0.176	0.000	0.000	0.000	0.000
135	B	136	MET	0	-0.097	-0.031	22.562	0.019	0.019	0.000	0.000	0.000	0.000
136	B	137	GLU	-1	-0.905	-0.928	25.267	-0.124	-0.124	0.000	0.000	0.000	0.000
137	B	138	SER	0	0.012	0.006	27.349	-0.009	-0.009	0.000	0.000	0.000	0.000
138	B	139	HIS	0	0.023	-0.008	28.932	0.017	0.017	0.000	0.000	0.000	0.000
139	B	140	GLU	-1	-0.869	-0.936	29.800	-0.104	-0.104	0.000	0.000	0.000	0.000
140	B	141	GLU	-1	-0.931	-0.964	30.148	-0.112	-0.112	0.000	0.000	0.000	0.000
141	B	142	ARG	1	1.035	1.016	32.135	0.106	0.106	0.000	0.000	0.000	0.000
142	B	143	ILE	0	-0.045	-0.034	34.657	0.009	0.009	0.000	0.000	0.000	0.000
143	B	144	GLN	0	-0.038	-0.030	33.872	0.014	0.014	0.000	0.000	0.000	0.000
144	B	145	GLU	-1	-0.910	-0.943	35.790	-0.084	-0.084	0.000	0.000	0.000	0.000
145	B	146	ILE	0	-0.030	-0.012	38.306	0.006	0.006	0.000	0.000	0.000	0.000
146	B	147	ILE	0	-0.032	-0.018	39.371	0.006	0.006	0.000	0.000	0.000	0.000
147	B	148	ALA	0	-0.058	-0.033	39.603	0.005	0.005	0.000	0.000	0.000	0.000
148	B	149	ARG	1	0.892	0.943	41.593	0.055	0.055	0.000	0.000	0.000	0.000
149	B	150	ASN	0	-0.055	-0.016	44.055	0.004	0.004	0.000	0.000	0.000	0.000
150	B	151	LYS	1	0.920	0.976	40.631	0.063	0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:VAL)