FMO DATABASE

FMODB ID: 72YKK

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	OptHSide
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	-1416808.642483
FMO2-HF: Nuclear repulsion	1356799.41933
FMO2-HF: Total energy	-60009.223153
FMO2-MP2: Total energy	-60185.246845

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.
-27.807	-35.717	34.653	-10.521	-16.224	-0.023

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 : -0.031 / q_NPA : -0.011

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	-0.011	-0.003	2.391	-0.482	1.375	0.929	-0.781	-2.005	0.001
4	B	5	ALA	0	0.008	-0.006	4.582	-0.204	-0.082	-0.001	-0.012	-0.110	0.000
5	B	6	ALA	0	0.030	0.034	8.155	-0.163	-0.163	0.000	0.000	0.000	0.000
6	B	7	SER	0	-0.077	-0.063	11.153	0.125	0.125	0.000	0.000	0.000	0.000
7	B	8	ILE	0	0.079	0.056	14.567	-0.033	-0.033	0.000	0.000	0.000	0.000
8	B	9	CYS	0	-0.022	-0.010	17.948	0.034	0.034	0.000	0.000	0.000	0.000
9	B	10	THR	0	0.093	0.041	19.835	-0.006	-0.006	0.000	0.000	0.000	0.000
10	B	11	ARG	1	0.969	0.982	21.828	0.061	0.061	0.000	0.000	0.000	0.000
11	B	12	GLY	0	-0.013	-0.010	23.520	0.013	0.013	0.000	0.000	0.000	0.000
12	B	13	GLY	0	0.011	0.013	20.280	0.017	0.017	0.000	0.000	0.000	0.000
13	B	14	LYS	1	0.893	0.950	20.344	-0.028	-0.028	0.000	0.000	0.000	0.000
14	B	15	ALA	0	0.024	0.014	17.903	-0.018	-0.018	0.000	0.000	0.000	0.000
15	B	16	VAL	0	-0.007	0.004	19.605	0.009	0.009	0.000	0.000	0.000	0.000
16	B	17	LEU	0	-0.010	0.005	16.712	0.006	0.006	0.000	0.000	0.000	0.000
17	B	18	ALA	0	-0.018	-0.011	14.523	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	19	ARG	1	0.771	0.856	11.396	0.283	0.283	0.000	0.000	0.000	0.000
19	B	20	ALA	0	-0.037	-0.019	9.551	-0.052	-0.052	0.000	0.000	0.000	0.000
20	B	21	PHE	0	0.017	-0.002	5.979	-0.043	-0.043	0.000	0.000	0.000	0.000
21	B	22	HIS	0	0.021	-0.004	2.877	-1.518	-0.679	0.268	-0.311	-0.796	-0.002
22	B	23	ASP	-1	-0.953	-0.966	5.683	1.711	1.711	0.000	0.000	0.000	0.000
23	B	24	ILE	0	-0.012	0.000	7.390	0.096	0.096	0.000	0.000	0.000	0.000
24	B	25	LYS	1	0.958	0.978	9.326	-0.423	-0.423	0.000	0.000	0.000	0.000
25	B	26	ARG	1	0.970	0.961	12.723	0.027	0.027	0.000	0.000	0.000	0.000
26	B	27	SER	0	0.030	0.019	14.359	0.011	0.011	0.000	0.000	0.000	0.000
27	B	28	ARG	1	0.838	0.907	12.124	-0.625	-0.625	0.000	0.000	0.000	0.000
28	B	29	VAL	0	0.044	0.018	10.545	0.029	0.029	0.000	0.000	0.000	0.000
29	B	30	GLU	-1	-0.839	-0.923	13.152	0.054	0.054	0.000	0.000	0.000	0.000
30	B	31	ALA	0	-0.040	-0.015	16.518	-0.014	-0.014	0.000	0.000	0.000	0.000
31	B	32	LEU	0	-0.036	-0.017	10.905	0.006	0.006	0.000	0.000	0.000	0.000
32	B	33	LEU	0	0.023	0.002	14.216	-0.022	-0.022	0.000	0.000	0.000	0.000
33	B	34	ALA	0	-0.005	0.004	16.620	-0.024	-0.024	0.000	0.000	0.000	0.000
34	B	35	SER	0	-0.020	-0.009	17.814	-0.018	-0.018	0.000	0.000	0.000	0.000
35	B	36	PHE	0	-0.008	0.019	15.088	0.007	0.007	0.000	0.000	0.000	0.000
36	B	37	PRO	0	0.024	0.014	17.967	-0.012	-0.012	0.000	0.000	0.000	0.000
37	B	38	LYS	1	0.927	0.957	20.979	-0.123	-0.123	0.000	0.000	0.000	0.000
38	B	39	ALA	0	0.010	-0.001	17.556	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	40	ALA	0	-0.001	0.004	17.857	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	41	ASN	0	-0.010	-0.006	19.273	-0.029	-0.029	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.033	0.004	22.116	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	43	GLY	0	0.025	0.016	21.852	-0.007	-0.007	0.000	0.000	0.000	0.000
43	B	44	THR	0	-0.054	-0.030	19.223	-0.010	-0.010	0.000	0.000	0.000	0.000
44	B	45	GLN	0	0.017	0.006	14.999	-0.014	-0.014	0.000	0.000	0.000	0.000
45	B	46	HIS	0	0.033	0.018	18.543	0.008	0.008	0.000	0.000	0.000	0.000
46	B	47	THR	0	-0.007	0.009	13.037	-0.012	-0.012	0.000	0.000	0.000	0.000
47	B	48	THR	0	0.018	-0.012	10.426	-0.083	-0.083	0.000	0.000	0.000	0.000
48	B	49	VAL	0	-0.042	-0.005	12.595	0.038	0.038	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.813	-0.888	10.781	0.666	0.666	0.000	0.000	0.000	0.000
50	B	51	GLN	0	-0.059	-0.046	12.655	-0.087	-0.087	0.000	0.000	0.000	0.000
51	B	52	ASP	-1	-0.778	-0.865	13.005	0.660	0.660	0.000	0.000	0.000	0.000
52	B	53	ASN	0	-0.059	-0.038	10.829	-0.099	-0.099	0.000	0.000	0.000	0.000
53	B	54	VAL	0	-0.016	-0.007	7.620	0.490	0.490	0.000	0.000	0.000	0.000
54	B	55	ARG	1	0.842	0.900	6.607	-0.754	-0.754	0.000	0.000	0.000	0.000
55	B	56	PHE	0	-0.004	-0.003	8.270	-0.033	-0.033	0.000	0.000	0.000	0.000
56	B	57	VAL	0	0.024	0.006	7.494	0.041	0.041	0.000	0.000	0.000	0.000
57	B	58	TYR	0	-0.038	-0.023	10.490	-0.056	-0.056	0.000	0.000	0.000	0.000
58	B	59	GLN	0	0.042	0.016	13.895	-0.026	-0.026	0.000	0.000	0.000	0.000
59	B	60	PRO	0	-0.010	-0.011	17.151	0.003	0.003	0.000	0.000	0.000	0.000
60	B	61	LEU	0	-0.012	-0.009	19.278	-0.029	-0.029	0.000	0.000	0.000	0.000
61	B	62	ASP	-1	-0.851	-0.922	21.715	-0.093	-0.093	0.000	0.000	0.000	0.000
62	B	63	GLU	-1	-0.974	-0.976	25.062	-0.054	-0.054	0.000	0.000	0.000	0.000
63	B	64	LEU	0	-0.075	-0.046	21.919	0.017	0.017	0.000	0.000	0.000	0.000
64	B	65	TYR	0	-0.060	-0.028	17.720	-0.007	-0.007	0.000	0.000	0.000	0.000
65	B	66	MET	0	-0.002	0.019	13.029	0.021	0.021	0.000	0.000	0.000	0.000
66	B	67	VAL	0	0.002	-0.013	12.263	-0.012	-0.012	0.000	0.000	0.000	0.000
67	B	68	LEU	0	0.004	0.013	7.484	-0.012	-0.012	0.000	0.000	0.000	0.000
68	B	69	ILE	0	-0.010	-0.006	7.371	0.152	0.152	0.000	0.000	0.000	0.000
69	B	70	THR	0	0.023	0.016	3.108	-0.309	0.211	0.019	-0.185	-0.354	0.000
70	B	71	ASN	0	0.054	0.013	1.991	-9.721	-18.964	17.701	-4.045	-4.413	0.028
71	B	72	LYS	1	0.878	0.927	4.629	-1.618	-1.558	-0.001	-0.007	-0.052	0.000
72	B	73	GLN	0	-0.036	-0.018	5.846	-0.777	-0.777	0.000	0.000	0.000	0.000
73	B	74	SER	0	-0.052	-0.023	1.905	-5.264	-9.070	11.022	-3.924	-3.293	-0.019
74	B	75	ASN	0	0.005	0.007	3.145	0.869	0.536	0.042	0.484	-0.193	0.000
75	B	76	ILE	0	0.082	0.036	5.856	-0.381	-0.381	0.000	0.000	0.000	0.000
76	B	77	LEU	0	0.017	-0.001	7.597	-0.036	-0.036	0.000	0.000	0.000	0.000
77	B	78	GLN	0	-0.009	0.002	5.818	-0.395	-0.395	0.000	0.000	0.000	0.000
78	B	79	ASP	-1	-0.791	-0.882	4.315	-4.701	-4.522	-0.001	-0.104	-0.074	0.000
79	B	80	ILE	0	-0.025	-0.021	7.263	0.221	0.221	0.000	0.000	0.000	0.000
80	B	81	ASP	-1	-0.838	-0.890	10.807	-0.718	-0.718	0.000	0.000	0.000	0.000
81	B	82	THR	0	0.023	0.004	6.804	0.165	0.165	0.000	0.000	0.000	0.000
82	B	83	LEU	0	-0.041	0.001	9.845	0.135	0.135	0.000	0.000	0.000	0.000
83	B	84	HIS	0	-0.019	-0.019	11.740	0.114	0.114	0.000	0.000	0.000	0.000
84	B	85	LEU	0	0.023	0.032	12.300	0.075	0.075	0.000	0.000	0.000	0.000
85	B	86	PHE	0	0.018	-0.020	9.908	0.064	0.064	0.000	0.000	0.000	0.000
86	B	87	ALA	0	-0.017	-0.012	14.201	0.078	0.078	0.000	0.000	0.000	0.000
87	B	88	GLN	0	-0.013	-0.004	17.121	0.023	0.023	0.000	0.000	0.000	0.000
88	B	89	VAL	0	0.012	0.005	16.377	0.040	0.040	0.000	0.000	0.000	0.000
89	B	90	VAL	0	0.009	0.005	17.571	0.045	0.045	0.000	0.000	0.000	0.000
90	B	91	THR	0	0.000	-0.009	20.125	0.025	0.025	0.000	0.000	0.000	0.000
91	B	92	ASN	0	-0.082	-0.035	22.161	0.026	0.026	0.000	0.000	0.000	0.000
92	B	93	THR	0	-0.034	-0.014	21.559	0.012	0.012	0.000	0.000	0.000	0.000
93	B	94	CYS	0	-0.080	-0.017	23.048	0.021	0.021	0.000	0.000	0.000	0.000
94	B	95	ARG	1	0.844	0.924	25.917	0.097	0.097	0.000	0.000	0.000	0.000
95	B	96	THR	0	-0.061	-0.054	28.613	0.000	0.000	0.000	0.000	0.000	0.000
96	B	97	LEU	0	0.027	0.006	23.007	-0.011	-0.011	0.000	0.000	0.000	0.000
97	B	98	GLU	-1	-0.788	-0.885	25.954	-0.082	-0.082	0.000	0.000	0.000	0.000
98	B	99	GLU	-1	-0.894	-0.960	25.312	-0.056	-0.056	0.000	0.000	0.000	0.000
99	B	100	ARG	1	0.952	0.969	26.446	0.049	0.049	0.000	0.000	0.000	0.000
100	B	101	GLU	-1	-0.778	-0.867	27.491	-0.112	-0.112	0.000	0.000	0.000	0.000
101	B	102	ILE	0	0.061	0.021	21.704	-0.009	-0.009	0.000	0.000	0.000	0.000
102	B	103	LEU	0	-0.050	-0.029	23.833	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	104	ARG	1	0.791	0.897	25.281	0.121	0.121	0.000	0.000	0.000	0.000
104	B	105	ASN	0	-0.043	-0.016	24.030	0.001	0.001	0.000	0.000	0.000	0.000
105	B	106	ALA	0	0.048	0.031	21.371	-0.021	-0.021	0.000	0.000	0.000	0.000
106	B	107	TYR	0	0.007	-0.016	19.960	-0.015	-0.015	0.000	0.000	0.000	0.000
107	B	108	GLU	-1	-0.835	-0.913	20.136	-0.170	-0.170	0.000	0.000	0.000	0.000
108	B	109	LEU	0	-0.020	-0.016	18.250	-0.031	-0.031	0.000	0.000	0.000	0.000
109	B	110	ILE	0	-0.062	-0.035	15.030	-0.043	-0.043	0.000	0.000	0.000	0.000
110	B	111	SER	0	0.008	-0.003	15.089	-0.038	-0.038	0.000	0.000	0.000	0.000
111	B	112	ALA	0	0.032	0.020	16.246	-0.031	-0.031	0.000	0.000	0.000	0.000
112	B	113	PHE	0	-0.049	-0.042	11.994	-0.057	-0.057	0.000	0.000	0.000	0.000
113	B	114	ASP	-1	-0.781	-0.856	11.349	-0.481	-0.481	0.000	0.000	0.000	0.000
114	B	115	GLU	-1	-0.886	-0.933	12.175	-0.428	-0.428	0.000	0.000	0.000	0.000
115	B	116	ILE	0	-0.094	-0.030	9.589	-0.063	-0.063	0.000	0.000	0.000	0.000
116	B	117	ILE	0	-0.035	-0.030	5.227	-0.250	-0.250	0.000	0.000	0.000	0.000
117	B	118	ASN	0	0.062	0.033	7.268	0.286	0.286	0.000	0.000	0.000	0.000
118	B	119	LEU	0	-0.013	-0.016	6.080	-0.218	-0.218	0.000	0.000	0.000	0.000
119	B	120	GLY	0	-0.019	-0.007	2.085	-0.523	-0.745	2.811	-1.339	-1.250	-0.005
120	B	121	TYR	0	-0.036	-0.024	2.708	-4.132	-2.054	1.864	-0.281	-3.660	-0.026
121	B	122	ARG	1	0.824	0.887	4.289	1.650	1.689	0.000	-0.016	-0.024	0.000
122	B	123	GLU	-1	-0.898	-0.933	7.268	-0.601	-0.601	0.000	0.000	0.000	0.000
123	B	124	ASN	0	-0.077	-0.044	10.728	-0.101	-0.101	0.000	0.000	0.000	0.000
124	B	125	LEU	0	0.000	0.018	13.203	0.099	0.099	0.000	0.000	0.000	0.000
125	B	126	THR	0	-0.010	-0.032	15.581	0.001	0.001	0.000	0.000	0.000	0.000
126	B	127	ILE	0	0.065	0.016	18.469	0.002	0.002	0.000	0.000	0.000	0.000
127	B	128	ASN	0	-0.005	0.000	19.784	0.023	0.023	0.000	0.000	0.000	0.000
128	B	129	GLN	0	0.068	0.065	18.189	0.012	0.012	0.000	0.000	0.000	0.000
129	B	130	ILE	0	0.045	0.035	15.241	0.013	0.013	0.000	0.000	0.000	0.000
130	B	131	LYS	1	0.784	0.875	19.030	0.233	0.233	0.000	0.000	0.000	0.000
131	B	132	THR	0	-0.049	-0.047	22.562	0.025	0.025	0.000	0.000	0.000	0.000
132	B	133	PHE	0	-0.049	-0.022	16.240	0.021	0.021	0.000	0.000	0.000	0.000
133	B	134	LEU	0	0.016	0.000	18.708	0.020	0.020	0.000	0.000	0.000	0.000
134	B	135	GLU	-1	-0.872	-0.920	21.905	-0.182	-0.182	0.000	0.000	0.000	0.000
135	B	136	MET	0	-0.076	-0.022	22.784	0.017	0.017	0.000	0.000	0.000	0.000
136	B	137	GLU	-1	-0.916	-0.932	25.174	-0.125	-0.125	0.000	0.000	0.000	0.000
137	B	138	SER	0	0.011	-0.003	27.263	-0.009	-0.009	0.000	0.000	0.000	0.000
138	B	139	HIS	0	0.022	-0.005	28.811	0.017	0.017	0.000	0.000	0.000	0.000
139	B	140	GLU	-1	-0.847	-0.923	29.684	-0.107	-0.107	0.000	0.000	0.000	0.000
140	B	141	GLU	-1	-0.926	-0.956	29.401	-0.121	-0.121	0.000	0.000	0.000	0.000
141	B	142	ARG	1	0.928	0.952	32.029	0.108	0.108	0.000	0.000	0.000	0.000
142	B	143	ILE	0	-0.027	-0.021	34.535	0.009	0.009	0.000	0.000	0.000	0.000
143	B	144	GLN	0	-0.051	-0.043	33.804	0.014	0.014	0.000	0.000	0.000	0.000
144	B	145	GLU	-1	-0.849	-0.903	36.399	-0.085	-0.085	0.000	0.000	0.000	0.000
145	B	146	ILE	0	-0.024	-0.008	38.213	0.007	0.007	0.000	0.000	0.000	0.000
146	B	147	ILE	0	-0.020	-0.018	39.272	0.006	0.006	0.000	0.000	0.000	0.000
147	B	148	ALA	0	-0.059	-0.033	39.524	0.005	0.005	0.000	0.000	0.000	0.000
148	B	149	ARG	1	0.893	0.933	41.501	0.058	0.058	0.000	0.000	0.000	0.000
149	B	150	ASN	0	-0.062	-0.009	43.949	0.004	0.004	0.000	0.000	0.000	0.000
150	B	151	LYS	1	0.930	0.985	40.454	0.069	0.069	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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