FMO DATABASE

FMODB ID: JL6G9

Calculation Name: 4M6H-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4M6H

Chain ID: B

ChEMBL ID:

UniProt ID: I6Y4D2

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	162
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1509554.446128
FMO2-HF: Nuclear repulsion	1449729.223943
FMO2-HF: Total energy	-59825.222185
FMO2-MP2: Total energy	-59999.86776

3D Structure Molmil

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:23:ASN)

Summations of interaction energy for fragment #1(B:23:ASN)

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.
-3.252	0.463	0.679	-2.075	-2.32	-0.002

Interaction energy analysis for fragmet #1(B:23:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.015

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	25	ALA	0	0.003	0.014	2.188	-2.652	1.020	0.680	-2.065	-2.287	-0.002
4	B	26	GLY	0	-0.026	-0.008	4.143	-0.606	-0.563	-0.001	-0.010	-0.033	0.000
5	B	27	MET	0	-0.009	0.017	6.150	0.073	0.073	0.000	0.000	0.000	0.000
6	B	28	VAL	0	-0.012	-0.005	8.329	0.210	0.210	0.000	0.000	0.000	0.000
7	B	29	VAL	0	-0.006	-0.011	11.232	0.015	0.015	0.000	0.000	0.000	0.000
8	B	30	PHE	0	-0.001	-0.008	13.791	0.017	0.017	0.000	0.000	0.000	0.000
9	B	31	ILE	0	0.009	-0.005	16.054	0.028	0.028	0.000	0.000	0.000	0.000
10	B	32	ASP	-1	-0.842	-0.915	19.357	-0.016	-0.016	0.000	0.000	0.000	0.000
11	B	33	PRO	0	-0.057	-0.029	22.877	0.015	0.015	0.000	0.000	0.000	0.000
12	B	34	GLY	0	0.012	0.020	25.306	-0.013	-0.013	0.000	0.000	0.000	0.000
13	B	72	THR	0	0.064	0.017	30.661	0.003	0.003	0.000	0.000	0.000	0.000
14	B	73	PHE	0	0.066	0.048	26.970	0.007	0.007	0.000	0.000	0.000	0.000
15	B	74	THR	0	0.025	0.018	26.467	0.015	0.015	0.000	0.000	0.000	0.000
16	B	75	TRP	0	0.054	0.034	25.033	0.009	0.009	0.000	0.000	0.000	0.000
17	B	76	GLU	-1	-0.886	-0.963	24.747	0.091	0.091	0.000	0.000	0.000	0.000
18	B	77	THR	0	-0.063	-0.043	22.172	0.024	0.024	0.000	0.000	0.000	0.000
19	B	78	GLY	0	0.037	0.015	21.216	0.030	0.030	0.000	0.000	0.000	0.000
20	B	79	LEU	0	-0.045	-0.018	20.107	0.005	0.005	0.000	0.000	0.000	0.000
21	B	80	ARG	1	0.894	0.941	19.964	-0.188	-0.188	0.000	0.000	0.000	0.000
22	B	81	LEU	0	0.007	0.008	15.521	0.051	0.051	0.000	0.000	0.000	0.000
23	B	82	ARG	1	0.970	0.986	15.555	0.033	0.033	0.000	0.000	0.000	0.000
24	B	83	ALA	0	-0.034	-0.016	15.082	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	84	ALA	0	0.003	-0.001	14.058	0.018	0.018	0.000	0.000	0.000	0.000
26	B	85	LEU	0	0.022	0.000	10.689	0.155	0.155	0.000	0.000	0.000	0.000
27	B	86	ASN	0	0.000	0.002	10.095	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	87	ALA	0	-0.024	0.001	11.011	-0.097	-0.097	0.000	0.000	0.000	0.000
29	B	88	LEU	0	-0.054	-0.020	6.852	0.056	0.056	0.000	0.000	0.000	0.000
30	B	89	GLY	0	0.013	0.010	6.101	0.140	0.140	0.000	0.000	0.000	0.000
31	B	90	VAL	0	-0.045	-0.018	6.878	-0.361	-0.361	0.000	0.000	0.000	0.000
32	B	91	ARG	1	0.894	0.944	8.454	0.799	0.799	0.000	0.000	0.000	0.000
33	B	92	THR	0	0.008	0.004	11.582	0.025	0.025	0.000	0.000	0.000	0.000
34	B	93	ALA	0	-0.020	-0.005	14.662	-0.021	-0.021	0.000	0.000	0.000	0.000
35	B	94	LEU	0	-0.044	-0.022	18.323	0.022	0.022	0.000	0.000	0.000	0.000
36	B	95	SER	0	-0.011	-0.025	21.263	-0.016	-0.016	0.000	0.000	0.000	0.000
37	B	112	MET	0	0.017	0.010	22.706	0.001	0.001	0.000	0.000	0.000	0.000
38	B	113	ALA	0	0.033	0.021	21.277	-0.019	-0.019	0.000	0.000	0.000	0.000
39	B	114	ASN	0	0.050	-0.007	20.820	-0.034	-0.034	0.000	0.000	0.000	0.000
40	B	115	ALA	0	-0.043	-0.017	22.054	-0.020	-0.020	0.000	0.000	0.000	0.000
41	B	116	LEU	0	-0.007	-0.003	16.906	-0.016	-0.016	0.000	0.000	0.000	0.000
42	B	117	ARG	1	0.900	0.964	17.283	0.256	0.256	0.000	0.000	0.000	0.000
43	B	118	PRO	0	-0.027	0.010	15.028	-0.058	-0.058	0.000	0.000	0.000	0.000
44	B	119	ASN	0	0.033	0.003	10.524	-0.018	-0.018	0.000	0.000	0.000	0.000
45	B	120	ALA	0	0.004	-0.003	13.038	0.038	0.038	0.000	0.000	0.000	0.000
46	B	121	ILE	0	-0.010	0.005	15.088	0.000	0.000	0.000	0.000	0.000	0.000
47	B	122	VAL	0	0.013	0.004	17.201	0.021	0.021	0.000	0.000	0.000	0.000
48	B	123	SER	0	0.000	0.007	19.562	-0.006	-0.006	0.000	0.000	0.000	0.000
49	B	124	LEU	0	-0.076	-0.037	20.746	0.024	0.024	0.000	0.000	0.000	0.000
50	B	125	HIS	0	0.068	0.024	24.518	-0.013	-0.013	0.000	0.000	0.000	0.000
51	B	126	ALA	0	-0.046	-0.040	27.707	0.019	0.019	0.000	0.000	0.000	0.000
52	B	127	ASP	-1	-0.702	-0.777	30.442	0.065	0.065	0.000	0.000	0.000	0.000
53	B	128	GLY	0	-0.059	-0.048	33.334	0.003	0.003	0.000	0.000	0.000	0.000
54	B	129	GLY	0	0.034	0.031	36.686	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	130	PRO	0	0.025	0.010	38.434	0.000	0.000	0.000	0.000	0.000	0.000
56	B	131	ALA	0	0.065	0.030	39.160	0.006	0.006	0.000	0.000	0.000	0.000
57	B	132	SER	0	-0.031	-0.019	39.563	0.006	0.006	0.000	0.000	0.000	0.000
58	B	133	GLY	0	-0.035	-0.013	37.114	0.005	0.005	0.000	0.000	0.000	0.000
59	B	134	ARG	1	0.960	0.976	31.775	-0.155	-0.155	0.000	0.000	0.000	0.000
60	B	135	GLY	0	0.007	-0.004	29.836	0.001	0.001	0.000	0.000	0.000	0.000
61	B	136	PHE	0	-0.015	0.005	23.555	-0.010	-0.010	0.000	0.000	0.000	0.000
62	B	137	HIS	0	-0.008	-0.016	26.710	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	138	VAL	0	-0.043	-0.018	21.232	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	139	ASN	0	0.001	-0.009	24.507	-0.014	-0.014	0.000	0.000	0.000	0.000
65	B	140	TYR	0	0.005	-0.007	23.385	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	141	SER	0	-0.009	-0.015	25.176	0.006	0.006	0.000	0.000	0.000	0.000
67	B	142	ALA	0	-0.016	0.002	26.687	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	143	PRO	0	0.032	-0.010	29.310	0.005	0.005	0.000	0.000	0.000	0.000
69	B	144	PRO	0	-0.018	0.012	25.933	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	145	LEU	0	0.033	0.011	27.577	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	146	ASN	0	-0.026	-0.018	23.853	-0.013	-0.013	0.000	0.000	0.000	0.000
72	B	147	ALA	0	0.073	0.022	22.347	0.008	0.008	0.000	0.000	0.000	0.000
73	B	148	ILE	0	0.030	0.018	17.684	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	149	GLN	0	-0.023	-0.017	20.333	0.021	0.021	0.000	0.000	0.000	0.000
75	B	150	ALA	0	0.005	0.001	22.968	0.018	0.018	0.000	0.000	0.000	0.000
76	B	151	GLY	0	0.019	0.019	19.976	0.015	0.015	0.000	0.000	0.000	0.000
77	B	152	PRO	0	-0.029	-0.009	15.606	0.031	0.031	0.000	0.000	0.000	0.000
78	B	153	SER	0	0.068	0.035	17.106	0.027	0.027	0.000	0.000	0.000	0.000
79	B	154	VAL	0	0.007	0.024	19.453	0.035	0.035	0.000	0.000	0.000	0.000
80	B	155	GLN	0	-0.021	-0.018	14.332	0.056	0.056	0.000	0.000	0.000	0.000
81	B	156	PHE	0	-0.020	-0.014	14.958	0.052	0.052	0.000	0.000	0.000	0.000
82	B	157	ALA	0	0.026	0.011	16.713	0.060	0.060	0.000	0.000	0.000	0.000
83	B	158	ARG	1	0.950	0.970	19.195	-0.053	-0.053	0.000	0.000	0.000	0.000
84	B	159	ILE	0	0.041	0.038	12.824	0.034	0.034	0.000	0.000	0.000	0.000
85	B	160	MET	0	-0.008	0.016	16.173	0.094	0.094	0.000	0.000	0.000	0.000
86	B	161	ARG	1	0.834	0.905	17.620	-0.184	-0.184	0.000	0.000	0.000	0.000
87	B	162	ASP	-1	-0.842	-0.916	17.734	0.311	0.311	0.000	0.000	0.000	0.000
88	B	163	GLN	0	-0.014	-0.010	14.180	0.088	0.088	0.000	0.000	0.000	0.000
89	B	164	LEU	0	-0.007	0.012	17.563	0.022	0.022	0.000	0.000	0.000	0.000
90	B	165	GLN	0	0.021	0.004	20.630	-0.016	-0.016	0.000	0.000	0.000	0.000
91	B	166	ALA	0	-0.051	-0.017	18.303	-0.010	-0.010	0.000	0.000	0.000	0.000
92	B	167	SER	0	-0.079	-0.051	18.630	0.053	0.053	0.000	0.000	0.000	0.000
93	B	168	GLY	0	-0.027	-0.002	20.633	-0.018	-0.018	0.000	0.000	0.000	0.000
94	B	169	ILE	0	-0.040	-0.006	23.176	-0.029	-0.029	0.000	0.000	0.000	0.000
95	B	170	PRO	0	-0.010	-0.009	25.622	0.003	0.003	0.000	0.000	0.000	0.000
96	B	171	LYS	1	0.901	0.956	25.945	-0.195	-0.195	0.000	0.000	0.000	0.000
97	B	172	ALA	0	-0.048	-0.020	28.304	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	173	ASN	0	0.002	-0.002	31.149	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	174	TYR	0	-0.110	-0.095	33.348	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	175	ILE	0	0.020	0.013	31.879	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	176	GLY	0	-0.008	0.009	30.976	0.009	0.009	0.000	0.000	0.000	0.000
102	B	177	GLN	0	0.030	0.007	30.143	-0.004	-0.004	0.000	0.000	0.000	0.000
103	B	178	ASP	-1	-0.888	-0.950	27.403	0.148	0.148	0.000	0.000	0.000	0.000
104	B	179	GLY	0	0.035	0.016	26.190	0.018	0.018	0.000	0.000	0.000	0.000
105	B	180	LEU	0	-0.051	-0.009	22.657	0.004	0.004	0.000	0.000	0.000	0.000
106	B	181	TYR	0	0.038	0.008	26.588	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	182	GLY	0	0.006	0.017	28.026	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	183	ARG	1	0.788	0.866	28.937	-0.039	-0.039	0.000	0.000	0.000	0.000
109	B	184	SER	0	0.068	0.030	30.386	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	185	ASP	-1	-0.770	-0.852	32.889	0.016	0.016	0.000	0.000	0.000	0.000
111	B	186	LEU	0	0.007	0.013	29.364	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	187	ALA	0	0.055	0.010	30.607	-0.006	-0.006	0.000	0.000	0.000	0.000
113	B	188	GLY	0	0.010	0.004	28.381	-0.009	-0.009	0.000	0.000	0.000	0.000
114	B	189	LEU	0	-0.031	-0.010	24.669	-0.010	-0.010	0.000	0.000	0.000	0.000
115	B	190	ASN	0	-0.022	-0.019	26.355	-0.010	-0.010	0.000	0.000	0.000	0.000
116	B	191	LEU	0	-0.007	-0.007	28.362	-0.009	-0.009	0.000	0.000	0.000	0.000
117	B	192	ALA	0	-0.038	0.013	22.704	-0.014	-0.014	0.000	0.000	0.000	0.000
118	B	193	GLN	0	0.012	-0.007	22.728	-0.010	-0.010	0.000	0.000	0.000	0.000
119	B	194	TYR	0	0.023	0.010	17.212	-0.033	-0.033	0.000	0.000	0.000	0.000
120	B	195	PRO	0	0.001	-0.005	14.775	0.044	0.044	0.000	0.000	0.000	0.000
121	B	196	SER	0	-0.014	-0.007	17.840	0.008	0.008	0.000	0.000	0.000	0.000
122	B	197	ILE	0	-0.007	0.008	18.358	0.011	0.011	0.000	0.000	0.000	0.000
123	B	198	LEU	0	-0.001	0.005	21.693	-0.002	-0.002	0.000	0.000	0.000	0.000
124	B	199	VAL	0	-0.006	-0.007	20.748	0.008	0.008	0.000	0.000	0.000	0.000
125	B	200	GLU	-1	-0.857	-0.936	24.079	0.078	0.078	0.000	0.000	0.000	0.000
126	B	201	LEU	0	-0.030	-0.038	22.574	0.016	0.016	0.000	0.000	0.000	0.000
127	B	202	GLY	0	0.016	0.005	26.452	0.016	0.016	0.000	0.000	0.000	0.000
128	B	203	ASN	0	-0.042	-0.032	29.974	-0.015	-0.015	0.000	0.000	0.000	0.000
129	B	204	MET	0	0.010	-0.015	32.615	0.001	0.001	0.000	0.000	0.000	0.000
130	B	205	LYS	1	0.910	0.958	35.150	-0.065	-0.065	0.000	0.000	0.000	0.000
131	B	206	ASN	0	-0.017	0.007	35.460	0.006	0.006	0.000	0.000	0.000	0.000
132	B	207	PRO	0	0.031	-0.002	36.204	0.005	0.005	0.000	0.000	0.000	0.000
133	B	208	ALA	0	-0.005	0.005	34.213	0.004	0.004	0.000	0.000	0.000	0.000
134	B	209	ASP	-1	-0.740	-0.864	31.443	0.157	0.157	0.000	0.000	0.000	0.000
135	B	210	SER	0	-0.010	-0.009	31.606	0.007	0.007	0.000	0.000	0.000	0.000
136	B	211	ALA	0	0.045	0.026	33.471	0.001	0.001	0.000	0.000	0.000	0.000
137	B	212	LEU	0	-0.071	-0.027	27.654	0.009	0.009	0.000	0.000	0.000	0.000
138	B	213	MET	0	-0.062	-0.029	29.197	0.004	0.004	0.000	0.000	0.000	0.000
139	B	214	GLU	-1	-0.916	-0.964	30.249	0.094	0.094	0.000	0.000	0.000	0.000
140	B	215	SER	0	-0.004	0.023	29.940	0.001	0.001	0.000	0.000	0.000	0.000
141	B	216	ALA	0	-0.017	-0.015	27.662	0.011	0.011	0.000	0.000	0.000	0.000
142	B	217	GLU	-1	-0.880	-0.954	25.759	0.191	0.191	0.000	0.000	0.000	0.000
143	B	218	GLY	0	0.030	0.016	25.051	0.031	0.031	0.000	0.000	0.000	0.000
144	B	219	ARG	1	0.916	0.961	24.993	-0.114	-0.114	0.000	0.000	0.000	0.000
145	B	220	GLN	0	-0.031	0.003	18.651	-0.028	-0.028	0.000	0.000	0.000	0.000
146	B	221	LYS	1	0.915	0.959	20.424	-0.319	-0.319	0.000	0.000	0.000	0.000
147	B	222	TYR	0	0.056	0.019	20.661	0.046	0.046	0.000	0.000	0.000	0.000
148	B	223	ALA	0	0.024	0.011	18.878	0.024	0.024	0.000	0.000	0.000	0.000
149	B	224	ASN	0	-0.022	-0.021	16.249	0.063	0.063	0.000	0.000	0.000	0.000
150	B	225	ALA	0	-0.006	0.003	15.729	0.105	0.105	0.000	0.000	0.000	0.000
151	B	226	LEU	0	0.021	0.001	16.644	0.040	0.040	0.000	0.000	0.000	0.000
152	B	227	VAL	0	0.003	0.002	11.482	0.002	0.002	0.000	0.000	0.000	0.000
153	B	228	ARG	1	0.909	0.955	11.993	-0.599	-0.599	0.000	0.000	0.000	0.000
154	B	229	GLY	0	0.043	0.014	12.204	0.068	0.068	0.000	0.000	0.000	0.000
155	B	230	VAL	0	-0.026	-0.012	11.173	-0.063	-0.063	0.000	0.000	0.000	0.000
156	B	231	ALA	0	-0.003	-0.009	7.918	-0.155	-0.155	0.000	0.000	0.000	0.000
157	B	232	GLY	0	0.020	0.010	7.778	0.068	0.068	0.000	0.000	0.000	0.000
158	B	233	PHE	0	0.009	0.003	9.702	-0.176	-0.176	0.000	0.000	0.000	0.000
159	B	234	LEU	0	-0.014	0.008	7.409	-0.197	-0.197	0.000	0.000	0.000	0.000
160	B	235	ALA	0	0.005	0.002	5.365	-0.659	-0.659	0.000	0.000	0.000	0.000
161	B	236	THR	0	-0.100	-0.066	6.320	-0.377	-0.377	0.000	0.000	0.000	0.000
162	B	237	GLN	0	-0.070	-0.024	5.885	0.043	0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:23:ASN)