FMO DATABASE

FMODB ID: 2J4MR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1418158.985932
FMO2-HF: Nuclear repulsion	1358149.45947
FMO2-HF: Total energy	-60009.526462
FMO2-MP2: Total energy	-60185.475424

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.
-29.341	-30.184	26.782	-9.405	-16.536	-0.038

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 : -0.007 / 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	B	4	LEU	0	0.010	0.009	2.577	-0.611	1.072	0.517	-0.639	-1.562	0.001
4	B	5	ALA	0	-0.016	-0.021	4.828	-0.118	-0.005	-0.001	-0.008	-0.104	0.000
5	B	6	ALA	0	0.046	0.038	8.508	-0.155	-0.155	0.000	0.000	0.000	0.000
6	B	7	SER	0	-0.078	-0.067	11.273	0.114	0.114	0.000	0.000	0.000	0.000
7	B	8	ILE	0	0.072	0.055	15.042	-0.029	-0.029	0.000	0.000	0.000	0.000
8	B	9	CYS	0	-0.034	-0.012	18.234	0.026	0.026	0.000	0.000	0.000	0.000
9	B	10	THR	0	0.096	0.047	20.386	0.000	0.000	0.000	0.000	0.000	0.000
10	B	11	ARG	1	0.957	0.978	22.561	0.047	0.047	0.000	0.000	0.000	0.000
11	B	12	GLY	0	-0.003	-0.004	24.457	0.013	0.013	0.000	0.000	0.000	0.000
12	B	13	GLY	0	0.009	0.007	20.560	0.011	0.011	0.000	0.000	0.000	0.000
13	B	14	LYS	1	0.891	0.949	20.493	-0.010	-0.010	0.000	0.000	0.000	0.000
14	B	15	ALA	0	0.029	0.009	18.215	-0.014	-0.014	0.000	0.000	0.000	0.000
15	B	16	VAL	0	-0.006	0.012	20.022	0.007	0.007	0.000	0.000	0.000	0.000
16	B	17	LEU	0	-0.016	0.003	16.978	0.001	0.001	0.000	0.000	0.000	0.000
17	B	18	ALA	0	-0.015	-0.006	14.918	-0.001	-0.001	0.000	0.000	0.000	0.000
18	B	19	ARG	1	0.750	0.849	11.202	0.437	0.437	0.000	0.000	0.000	0.000
19	B	20	ALA	0	-0.011	-0.001	9.740	-0.049	-0.049	0.000	0.000	0.000	0.000
20	B	21	PHE	0	0.014	0.002	5.992	-0.017	-0.017	0.000	0.000	0.000	0.000
21	B	22	HIS	0	0.024	-0.002	2.606	-1.420	-0.692	0.405	-0.271	-0.861	0.000
22	B	23	ASP	-1	-0.940	-0.964	5.612	1.360	1.360	0.000	0.000	0.000	0.000
23	B	24	ILE	0	-0.023	0.009	7.367	0.073	0.073	0.000	0.000	0.000	0.000
24	B	25	LYS	1	0.954	0.967	9.560	-0.276	-0.276	0.000	0.000	0.000	0.000
25	B	26	ARG	1	0.935	0.947	13.144	0.096	0.096	0.000	0.000	0.000	0.000
26	B	27	SER	0	0.070	0.034	14.864	0.016	0.016	0.000	0.000	0.000	0.000
27	B	28	ARG	1	0.827	0.902	12.324	-0.477	-0.477	0.000	0.000	0.000	0.000
28	B	29	VAL	0	0.047	0.021	10.699	0.044	0.044	0.000	0.000	0.000	0.000
29	B	30	GLU	-1	-0.820	-0.910	13.267	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	31	ALA	0	-0.036	-0.019	16.690	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	32	LEU	0	-0.044	-0.014	11.116	0.013	0.013	0.000	0.000	0.000	0.000
32	B	33	LEU	0	0.013	-0.004	14.784	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	34	ALA	0	-0.015	-0.005	17.042	-0.016	-0.016	0.000	0.000	0.000	0.000
34	B	35	SER	0	-0.013	-0.007	18.153	-0.008	-0.008	0.000	0.000	0.000	0.000
35	B	36	PHE	0	0.002	0.015	15.478	0.003	0.003	0.000	0.000	0.000	0.000
36	B	37	PRO	0	0.033	0.022	18.154	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	38	LYS	1	0.935	0.967	21.320	-0.121	-0.121	0.000	0.000	0.000	0.000
38	B	39	ALA	0	0.020	0.011	18.352	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	40	ALA	0	0.025	0.011	18.103	-0.007	-0.007	0.000	0.000	0.000	0.000
40	B	41	ASN	0	-0.030	-0.008	19.712	-0.029	-0.029	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.036	-0.002	22.595	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	43	GLY	0	0.010	0.015	22.123	0.001	0.001	0.000	0.000	0.000	0.000
43	B	44	THR	0	-0.062	-0.043	19.844	0.002	0.002	0.000	0.000	0.000	0.000
44	B	45	GLN	0	0.047	0.023	15.534	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	46	HIS	0	0.014	0.015	18.173	0.004	0.004	0.000	0.000	0.000	0.000
46	B	47	THR	0	-0.018	0.002	13.728	-0.022	-0.022	0.000	0.000	0.000	0.000
47	B	48	THR	0	0.015	-0.011	11.135	-0.068	-0.068	0.000	0.000	0.000	0.000
48	B	49	VAL	0	-0.041	-0.002	13.112	0.023	0.023	0.000	0.000	0.000	0.000
49	B	50	GLU	-1	-0.797	-0.889	11.402	0.782	0.782	0.000	0.000	0.000	0.000
50	B	51	GLN	0	-0.051	-0.026	13.506	-0.084	-0.084	0.000	0.000	0.000	0.000
51	B	52	ASP	-1	-0.773	-0.870	13.154	0.567	0.567	0.000	0.000	0.000	0.000
52	B	53	ASN	0	-0.031	-0.025	10.565	-0.073	-0.073	0.000	0.000	0.000	0.000
53	B	54	VAL	0	-0.034	-0.009	7.464	0.433	0.433	0.000	0.000	0.000	0.000
54	B	55	ARG	1	0.831	0.898	6.862	-1.051	-1.051	0.000	0.000	0.000	0.000
55	B	56	PHE	0	-0.006	0.000	8.831	-0.047	-0.047	0.000	0.000	0.000	0.000
56	B	57	VAL	0	0.012	-0.003	7.788	0.049	0.049	0.000	0.000	0.000	0.000
57	B	58	TYR	0	-0.025	-0.028	10.849	-0.089	-0.089	0.000	0.000	0.000	0.000
58	B	59	GLN	0	0.056	0.018	14.262	-0.021	-0.021	0.000	0.000	0.000	0.000
59	B	60	PRO	0	-0.010	-0.010	17.593	0.001	0.001	0.000	0.000	0.000	0.000
60	B	61	LEU	0	-0.011	-0.004	19.441	-0.029	-0.029	0.000	0.000	0.000	0.000
61	B	62	ASP	-1	-0.819	-0.905	22.025	-0.089	-0.089	0.000	0.000	0.000	0.000
62	B	63	GLU	-1	-0.990	-0.993	25.336	-0.050	-0.050	0.000	0.000	0.000	0.000
63	B	64	LEU	0	-0.082	-0.040	22.321	0.014	0.014	0.000	0.000	0.000	0.000
64	B	65	TYR	0	-0.071	-0.050	18.251	0.002	0.002	0.000	0.000	0.000	0.000
65	B	66	MET	0	0.004	0.023	13.215	0.014	0.014	0.000	0.000	0.000	0.000
66	B	67	VAL	0	-0.026	-0.032	12.819	0.013	0.013	0.000	0.000	0.000	0.000
67	B	68	LEU	0	0.014	0.022	7.837	-0.052	-0.052	0.000	0.000	0.000	0.000
68	B	69	ILE	0	-0.024	-0.020	7.974	0.178	0.178	0.000	0.000	0.000	0.000
69	B	70	THR	0	-0.036	-0.021	3.604	-0.234	0.073	0.001	-0.091	-0.218	0.000
70	B	71	ASN	0	0.056	0.020	2.168	-9.537	-14.098	11.046	-2.640	-3.845	0.022
71	B	72	LYS	1	0.871	0.927	5.053	-1.061	-1.001	-0.001	-0.002	-0.057	0.000
72	B	73	GLN	0	-0.040	-0.015	6.067	-0.716	-0.716	0.000	0.000	0.000	0.000
73	B	74	SER	0	-0.035	-0.013	1.911	-5.586	-8.240	8.998	-3.293	-3.051	-0.023
74	B	75	ASN	0	0.003	-0.001	3.170	0.330	0.086	0.036	0.382	-0.174	0.000
75	B	76	ILE	0	0.061	0.025	5.734	-0.345	-0.345	0.000	0.000	0.000	0.000
76	B	77	LEU	0	0.021	0.008	7.694	-0.051	-0.051	0.000	0.000	0.000	0.000
77	B	78	GLN	0	0.010	0.013	6.108	-0.328	-0.328	0.000	0.000	0.000	0.000
78	B	79	ASP	-1	-0.761	-0.846	4.202	-2.908	-2.783	-0.001	-0.084	-0.041	0.000
79	B	80	ILE	0	-0.014	-0.013	7.095	0.129	0.129	0.000	0.000	0.000	0.000
80	B	81	ASP	-1	-0.840	-0.894	10.869	-0.680	-0.680	0.000	0.000	0.000	0.000
81	B	82	THR	0	0.002	-0.015	7.214	-0.024	-0.024	0.000	0.000	0.000	0.000
82	B	83	LEU	0	-0.048	-0.012	9.893	0.085	0.085	0.000	0.000	0.000	0.000
83	B	84	HIS	0	-0.030	-0.024	11.999	0.086	0.086	0.000	0.000	0.000	0.000
84	B	85	LEU	0	0.018	0.026	11.965	0.058	0.058	0.000	0.000	0.000	0.000
85	B	86	PHE	0	0.021	-0.012	9.809	0.047	0.047	0.000	0.000	0.000	0.000
86	B	87	ALA	0	-0.003	-0.007	14.224	0.065	0.065	0.000	0.000	0.000	0.000
87	B	88	GLN	0	-0.011	-0.005	17.316	0.021	0.021	0.000	0.000	0.000	0.000
88	B	89	VAL	0	0.034	0.015	16.252	0.033	0.033	0.000	0.000	0.000	0.000
89	B	90	VAL	0	-0.015	-0.003	17.735	0.037	0.037	0.000	0.000	0.000	0.000
90	B	91	THR	0	-0.015	-0.027	20.257	0.021	0.021	0.000	0.000	0.000	0.000
91	B	92	ASN	0	-0.062	-0.019	22.164	0.025	0.025	0.000	0.000	0.000	0.000
92	B	93	THR	0	-0.020	-0.008	21.374	0.006	0.006	0.000	0.000	0.000	0.000
93	B	94	CYS	0	-0.052	-0.006	23.246	0.018	0.018	0.000	0.000	0.000	0.000
94	B	95	ARG	1	0.763	0.851	26.093	0.103	0.103	0.000	0.000	0.000	0.000
95	B	96	THR	0	-0.062	-0.049	27.926	0.008	0.008	0.000	0.000	0.000	0.000
96	B	97	LEU	0	0.037	0.010	23.071	-0.014	-0.014	0.000	0.000	0.000	0.000
97	B	98	GLU	-1	-0.774	-0.845	26.096	-0.087	-0.087	0.000	0.000	0.000	0.000
98	B	99	GLU	-1	-0.865	-0.944	25.744	-0.071	-0.071	0.000	0.000	0.000	0.000
99	B	100	ARG	1	0.958	0.969	26.699	0.059	0.059	0.000	0.000	0.000	0.000
100	B	101	GLU	-1	-0.767	-0.863	27.372	-0.121	-0.121	0.000	0.000	0.000	0.000
101	B	102	ILE	0	0.047	0.021	21.700	-0.010	-0.010	0.000	0.000	0.000	0.000
102	B	103	LEU	0	-0.045	-0.028	23.598	-0.009	-0.009	0.000	0.000	0.000	0.000
103	B	104	ARG	1	0.779	0.883	25.494	0.128	0.128	0.000	0.000	0.000	0.000
104	B	105	ASN	0	-0.029	-0.008	24.328	0.002	0.002	0.000	0.000	0.000	0.000
105	B	106	ALA	0	0.044	0.020	21.361	-0.023	-0.023	0.000	0.000	0.000	0.000
106	B	107	TYR	0	-0.007	-0.010	19.849	-0.019	-0.019	0.000	0.000	0.000	0.000
107	B	108	GLU	-1	-0.833	-0.903	19.976	-0.207	-0.207	0.000	0.000	0.000	0.000
108	B	109	LEU	0	-0.014	-0.005	18.533	-0.031	-0.031	0.000	0.000	0.000	0.000
109	B	110	ILE	0	-0.035	-0.023	14.980	-0.046	-0.046	0.000	0.000	0.000	0.000
110	B	111	SER	0	-0.009	-0.016	15.135	-0.049	-0.049	0.000	0.000	0.000	0.000
111	B	112	ALA	0	0.035	0.009	16.108	-0.041	-0.041	0.000	0.000	0.000	0.000
112	B	113	PHE	0	-0.062	-0.046	12.268	-0.048	-0.048	0.000	0.000	0.000	0.000
113	B	114	ASP	-1	-0.772	-0.856	11.529	-0.624	-0.624	0.000	0.000	0.000	0.000
114	B	115	GLU	-1	-0.885	-0.938	12.092	-0.497	-0.497	0.000	0.000	0.000	0.000
115	B	116	ILE	0	-0.080	-0.026	9.345	-0.050	-0.050	0.000	0.000	0.000	0.000
116	B	117	ILE	0	-0.061	-0.037	5.540	-0.285	-0.285	0.000	0.000	0.000	0.000
117	B	118	ASN	0	0.063	0.027	7.113	0.271	0.271	0.000	0.000	0.000	0.000
118	B	119	LEU	0	0.000	-0.009	5.725	-0.322	-0.322	0.000	0.000	0.000	0.000
119	B	120	GLY	0	-0.009	0.000	2.220	-0.975	-0.726	1.574	-0.702	-1.121	-0.004
120	B	121	TYR	0	-0.046	-0.019	2.683	-6.195	-2.872	4.198	-2.084	-5.437	-0.034
121	B	122	ARG	1	0.796	0.859	3.660	1.645	1.673	0.010	0.027	-0.065	0.000
122	B	123	GLU	-1	-0.895	-0.930	7.011	-0.616	-0.616	0.000	0.000	0.000	0.000
123	B	124	ASN	0	-0.064	-0.032	10.495	-0.097	-0.097	0.000	0.000	0.000	0.000
124	B	125	LEU	0	-0.008	0.010	13.125	0.104	0.104	0.000	0.000	0.000	0.000
125	B	126	THR	0	-0.006	-0.031	15.452	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	127	ILE	0	0.062	0.012	18.236	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	128	ASN	0	0.000	0.005	19.585	0.023	0.023	0.000	0.000	0.000	0.000
128	B	129	GLN	0	0.037	0.057	17.885	0.023	0.023	0.000	0.000	0.000	0.000
129	B	130	ILE	0	0.053	0.032	15.087	0.012	0.012	0.000	0.000	0.000	0.000
130	B	131	LYS	1	0.783	0.878	18.678	0.238	0.238	0.000	0.000	0.000	0.000
131	B	132	THR	0	-0.026	-0.037	22.382	0.021	0.021	0.000	0.000	0.000	0.000
132	B	133	PHE	0	-0.074	-0.024	16.101	0.022	0.022	0.000	0.000	0.000	0.000
133	B	134	LEU	0	0.040	0.013	18.889	0.019	0.019	0.000	0.000	0.000	0.000
134	B	135	GLU	-1	-0.861	-0.918	22.086	-0.192	-0.192	0.000	0.000	0.000	0.000
135	B	136	MET	0	-0.068	-0.027	23.110	0.019	0.019	0.000	0.000	0.000	0.000
136	B	137	GLU	-1	-0.913	-0.937	25.363	-0.140	-0.140	0.000	0.000	0.000	0.000
137	B	138	SER	0	-0.001	-0.001	27.086	-0.013	-0.013	0.000	0.000	0.000	0.000
138	B	139	HIS	0	0.003	-0.015	28.659	0.019	0.019	0.000	0.000	0.000	0.000
139	B	140	GLU	-1	-0.849	-0.918	29.247	-0.119	-0.119	0.000	0.000	0.000	0.000
140	B	141	GLU	-1	-0.926	-0.955	29.006	-0.144	-0.144	0.000	0.000	0.000	0.000
141	B	142	ARG	1	0.897	0.934	31.869	0.121	0.121	0.000	0.000	0.000	0.000
142	B	143	ILE	0	-0.023	-0.008	34.254	0.009	0.009	0.000	0.000	0.000	0.000
143	B	144	GLN	0	-0.042	-0.047	33.431	0.016	0.016	0.000	0.000	0.000	0.000
144	B	145	GLU	-1	-0.844	-0.901	36.120	-0.099	-0.099	0.000	0.000	0.000	0.000
145	B	146	ILE	0	-0.028	-0.007	37.968	0.008	0.008	0.000	0.000	0.000	0.000
146	B	147	ILE	0	0.005	-0.011	38.705	0.007	0.007	0.000	0.000	0.000	0.000
147	B	148	ALA	0	-0.022	0.009	39.300	0.004	0.004	0.000	0.000	0.000	0.000
148	B	149	ARG	1	0.930	0.954	41.231	0.068	0.068	0.000	0.000	0.000	0.000
149	B	150	ASN	0	-0.061	-0.023	43.764	0.004	0.004	0.000	0.000	0.000	0.000
150	B	151	LYS	1	0.848	0.937	40.256	0.081	0.081	0.000	0.000	0.000	0.000

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