FMO DATABASE

FMODB ID: LZM49

Calculation Name: 4M6H-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1513629.807595
FMO2-HF: Nuclear repulsion	1453804.021164
FMO2-HF: Total energy	-59825.786431
FMO2-MP2: Total energy	-60000.39095

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: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.
-12.123	-6.609	0.769	-3.112	-3.17	0.024

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 : 0.048 / q_NPA : 0.023

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	0.000	0.012	2.512	-9.982	-4.560	0.770	-3.080	-3.112	0.024
4	B	26	GLY	0	-0.036	-0.015	4.496	-2.758	-2.696	0.000	-0.033	-0.029	0.000
5	B	27	MET	0	-0.032	0.012	6.240	-0.384	-0.384	0.000	0.000	0.000	0.000
6	B	28	VAL	0	-0.014	-0.012	8.627	0.345	0.345	0.000	0.000	0.000	0.000
7	B	29	VAL	0	0.001	-0.005	11.263	-0.045	-0.045	0.000	0.000	0.000	0.000
8	B	30	PHE	0	-0.008	-0.010	14.029	-0.014	-0.014	0.000	0.000	0.000	0.000
9	B	31	ILE	0	0.007	0.005	15.485	0.021	0.021	0.000	0.000	0.000	0.000
10	B	32	ASP	-1	-0.797	-0.875	19.197	0.188	0.188	0.000	0.000	0.000	0.000
11	B	33	PRO	0	-0.036	-0.015	22.390	0.003	0.003	0.000	0.000	0.000	0.000
12	B	34	GLY	0	0.017	0.037	25.017	-0.032	-0.032	0.000	0.000	0.000	0.000
13	B	72	THR	0	0.035	0.010	30.007	0.005	0.005	0.000	0.000	0.000	0.000
14	B	73	PHE	0	0.074	0.038	25.754	0.018	0.018	0.000	0.000	0.000	0.000
15	B	74	THR	0	0.031	0.027	25.454	0.033	0.033	0.000	0.000	0.000	0.000
16	B	75	TRP	0	0.055	0.022	24.066	0.042	0.042	0.000	0.000	0.000	0.000
17	B	76	GLU	-1	-0.791	-0.881	23.743	0.346	0.346	0.000	0.000	0.000	0.000
18	B	77	THR	0	-0.031	-0.025	20.933	0.043	0.043	0.000	0.000	0.000	0.000
19	B	78	GLY	0	0.045	0.016	19.991	0.072	0.072	0.000	0.000	0.000	0.000
20	B	79	LEU	0	-0.030	-0.014	19.022	0.059	0.059	0.000	0.000	0.000	0.000
21	B	80	ARG	1	0.812	0.898	18.725	-0.356	-0.356	0.000	0.000	0.000	0.000
22	B	81	LEU	0	-0.001	0.007	14.329	0.094	0.094	0.000	0.000	0.000	0.000
23	B	82	ARG	1	0.982	0.986	14.367	-0.260	-0.260	0.000	0.000	0.000	0.000
24	B	83	ALA	0	-0.032	-0.008	14.111	0.096	0.096	0.000	0.000	0.000	0.000
25	B	84	ALA	0	0.018	0.005	13.143	0.063	0.063	0.000	0.000	0.000	0.000
26	B	85	LEU	0	0.015	-0.005	9.874	0.326	0.326	0.000	0.000	0.000	0.000
27	B	86	ASN	0	-0.018	-0.003	9.186	0.370	0.370	0.000	0.000	0.000	0.000
28	B	87	ALA	0	-0.032	-0.014	10.283	-0.034	-0.034	0.000	0.000	0.000	0.000
29	B	88	LEU	0	-0.044	-0.010	5.936	-0.135	-0.135	0.000	0.000	0.000	0.000
30	B	89	GLY	0	0.022	0.010	5.264	1.986	2.016	-0.001	0.001	-0.029	0.000
31	B	90	VAL	0	-0.049	-0.014	6.498	-0.337	-0.337	0.000	0.000	0.000	0.000
32	B	91	ARG	1	0.921	0.952	8.325	-0.147	-0.147	0.000	0.000	0.000	0.000
33	B	92	THR	0	0.008	-0.004	11.737	-0.041	-0.041	0.000	0.000	0.000	0.000
34	B	93	ALA	0	-0.033	-0.006	14.471	-0.076	-0.076	0.000	0.000	0.000	0.000
35	B	94	LEU	0	-0.040	-0.022	18.252	0.046	0.046	0.000	0.000	0.000	0.000
36	B	95	SER	0	-0.030	-0.023	21.259	-0.049	-0.049	0.000	0.000	0.000	0.000
37	B	112	MET	0	0.032	0.010	23.274	-0.002	-0.002	0.000	0.000	0.000	0.000
38	B	113	ALA	0	0.036	0.020	21.518	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	114	ASN	0	0.036	-0.015	21.204	-0.006	-0.006	0.000	0.000	0.000	0.000
40	B	115	ALA	0	-0.040	-0.011	22.658	-0.028	-0.028	0.000	0.000	0.000	0.000
41	B	116	LEU	0	-0.016	-0.007	17.254	-0.023	-0.023	0.000	0.000	0.000	0.000
42	B	117	ARG	1	0.889	0.957	17.583	0.118	0.118	0.000	0.000	0.000	0.000
43	B	118	PRO	0	-0.021	0.012	15.214	-0.046	-0.046	0.000	0.000	0.000	0.000
44	B	119	ASN	0	0.041	0.006	10.651	0.028	0.028	0.000	0.000	0.000	0.000
45	B	120	ALA	0	0.008	0.003	13.186	0.015	0.015	0.000	0.000	0.000	0.000
46	B	121	ILE	0	-0.011	0.000	15.115	0.023	0.023	0.000	0.000	0.000	0.000
47	B	122	VAL	0	0.015	-0.004	16.392	0.000	0.000	0.000	0.000	0.000	0.000
48	B	123	SER	0	-0.021	-0.032	19.285	0.011	0.011	0.000	0.000	0.000	0.000
49	B	124	LEU	0	-0.076	-0.035	19.682	0.027	0.027	0.000	0.000	0.000	0.000
50	B	125	HIS	0	0.036	0.007	23.665	-0.029	-0.029	0.000	0.000	0.000	0.000
51	B	126	ALA	0	0.007	-0.010	27.000	0.026	0.026	0.000	0.000	0.000	0.000
52	B	127	ASP	-1	-0.726	-0.820	29.774	0.167	0.167	0.000	0.000	0.000	0.000
53	B	128	GLY	0	-0.015	-0.028	32.843	0.001	0.001	0.000	0.000	0.000	0.000
54	B	129	GLY	0	0.008	0.012	36.236	-0.011	-0.011	0.000	0.000	0.000	0.000
55	B	130	PRO	0	0.023	0.009	38.123	0.001	0.001	0.000	0.000	0.000	0.000
56	B	131	ALA	0	0.061	0.022	39.028	0.007	0.007	0.000	0.000	0.000	0.000
57	B	132	SER	0	-0.030	-0.008	39.221	0.007	0.007	0.000	0.000	0.000	0.000
58	B	133	GLY	0	-0.023	-0.003	37.068	0.003	0.003	0.000	0.000	0.000	0.000
59	B	134	ARG	1	0.843	0.896	31.363	-0.245	-0.245	0.000	0.000	0.000	0.000
60	B	135	GLY	0	0.035	0.011	29.707	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	136	PHE	0	-0.013	0.001	23.534	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	137	HIS	0	-0.014	-0.023	26.499	-0.019	-0.019	0.000	0.000	0.000	0.000
63	B	138	VAL	0	-0.042	-0.011	20.981	0.008	0.008	0.000	0.000	0.000	0.000
64	B	139	ASN	0	0.001	0.004	24.334	-0.040	-0.040	0.000	0.000	0.000	0.000
65	B	140	TYR	0	0.022	-0.007	23.125	0.022	0.022	0.000	0.000	0.000	0.000
66	B	141	SER	0	0.004	-0.007	24.937	-0.009	-0.009	0.000	0.000	0.000	0.000
67	B	142	ALA	0	-0.023	-0.009	26.509	-0.005	-0.005	0.000	0.000	0.000	0.000
68	B	143	PRO	0	0.018	0.003	29.159	0.004	0.004	0.000	0.000	0.000	0.000
69	B	144	PRO	0	-0.023	0.006	25.910	0.001	0.001	0.000	0.000	0.000	0.000
70	B	145	LEU	0	0.030	0.003	27.825	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	146	ASN	0	-0.034	-0.020	23.642	-0.016	-0.016	0.000	0.000	0.000	0.000
72	B	147	ALA	0	0.068	0.018	22.512	0.013	0.013	0.000	0.000	0.000	0.000
73	B	148	ILE	0	0.013	0.010	18.187	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	149	GLN	0	-0.022	-0.021	20.189	0.029	0.029	0.000	0.000	0.000	0.000
75	B	150	ALA	0	0.002	-0.006	22.866	0.020	0.020	0.000	0.000	0.000	0.000
76	B	151	GLY	0	0.021	0.021	19.819	0.005	0.005	0.000	0.000	0.000	0.000
77	B	152	PRO	0	-0.016	0.001	15.701	0.041	0.041	0.000	0.000	0.000	0.000
78	B	153	SER	0	0.066	0.026	16.894	0.052	0.052	0.000	0.000	0.000	0.000
79	B	154	VAL	0	0.005	0.022	19.348	0.045	0.045	0.000	0.000	0.000	0.000
80	B	155	GLN	0	-0.042	-0.025	12.849	0.033	0.033	0.000	0.000	0.000	0.000
81	B	156	PHE	0	-0.003	-0.006	14.883	0.075	0.075	0.000	0.000	0.000	0.000
82	B	157	ALA	0	0.024	0.007	16.404	0.069	0.069	0.000	0.000	0.000	0.000
83	B	158	ARG	1	0.939	0.971	18.853	-0.160	-0.160	0.000	0.000	0.000	0.000
84	B	159	ILE	0	0.045	0.029	12.645	0.024	0.024	0.000	0.000	0.000	0.000
85	B	160	MET	0	-0.023	0.016	16.242	0.092	0.092	0.000	0.000	0.000	0.000
86	B	161	ARG	1	0.802	0.884	17.670	-0.310	-0.310	0.000	0.000	0.000	0.000
87	B	162	ASP	-1	-0.840	-0.906	17.935	0.402	0.402	0.000	0.000	0.000	0.000
88	B	163	GLN	0	-0.018	-0.011	14.020	0.089	0.089	0.000	0.000	0.000	0.000
89	B	164	LEU	0	-0.001	0.018	17.452	0.019	0.019	0.000	0.000	0.000	0.000
90	B	165	GLN	0	0.065	0.028	20.571	-0.055	-0.055	0.000	0.000	0.000	0.000
91	B	166	ALA	0	-0.046	-0.018	18.270	-0.022	-0.022	0.000	0.000	0.000	0.000
92	B	167	SER	0	-0.068	-0.055	18.634	0.070	0.070	0.000	0.000	0.000	0.000
93	B	168	GLY	0	-0.039	-0.006	20.731	-0.017	-0.017	0.000	0.000	0.000	0.000
94	B	169	ILE	0	-0.036	-0.003	22.731	-0.035	-0.035	0.000	0.000	0.000	0.000
95	B	170	PRO	0	0.009	-0.005	25.445	0.002	0.002	0.000	0.000	0.000	0.000
96	B	171	LYS	1	0.839	0.918	25.634	-0.273	-0.273	0.000	0.000	0.000	0.000
97	B	172	ALA	0	-0.048	-0.010	28.114	-0.014	-0.014	0.000	0.000	0.000	0.000
98	B	173	ASN	0	-0.006	-0.003	30.985	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	174	TYR	0	-0.115	-0.080	32.727	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	175	ILE	0	0.014	0.012	31.895	-0.010	-0.010	0.000	0.000	0.000	0.000
101	B	176	GLY	0	0.004	0.015	30.930	0.013	0.013	0.000	0.000	0.000	0.000
102	B	177	GLN	0	0.014	-0.003	30.279	-0.015	-0.015	0.000	0.000	0.000	0.000
103	B	178	ASP	-1	-0.858	-0.924	27.419	0.243	0.243	0.000	0.000	0.000	0.000
104	B	179	GLY	0	0.057	0.033	26.227	0.025	0.025	0.000	0.000	0.000	0.000
105	B	180	LEU	0	-0.053	-0.020	22.660	0.023	0.023	0.000	0.000	0.000	0.000
106	B	181	TYR	0	0.042	0.003	26.552	-0.018	-0.018	0.000	0.000	0.000	0.000
107	B	182	GLY	0	-0.001	0.010	27.599	0.004	0.004	0.000	0.000	0.000	0.000
108	B	183	ARG	1	0.783	0.848	28.417	-0.162	-0.162	0.000	0.000	0.000	0.000
109	B	184	SER	0	0.066	0.031	30.004	0.001	0.001	0.000	0.000	0.000	0.000
110	B	185	ASP	-1	-0.779	-0.843	32.551	0.117	0.117	0.000	0.000	0.000	0.000
111	B	186	LEU	0	0.018	0.013	29.233	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	187	ALA	0	0.044	0.013	30.056	0.002	0.002	0.000	0.000	0.000	0.000
113	B	188	GLY	0	0.011	0.003	28.290	-0.008	-0.008	0.000	0.000	0.000	0.000
114	B	189	LEU	0	-0.031	-0.010	24.411	0.002	0.002	0.000	0.000	0.000	0.000
115	B	190	ASN	0	-0.024	-0.027	26.281	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	191	LEU	0	0.008	0.011	28.430	-0.016	-0.016	0.000	0.000	0.000	0.000
117	B	192	ALA	0	-0.038	0.006	22.745	-0.011	-0.011	0.000	0.000	0.000	0.000
118	B	193	GLN	0	0.016	0.000	23.181	-0.015	-0.015	0.000	0.000	0.000	0.000
119	B	194	TYR	0	0.021	0.023	17.681	-0.044	-0.044	0.000	0.000	0.000	0.000
120	B	195	PRO	0	0.023	0.006	14.827	0.028	0.028	0.000	0.000	0.000	0.000
121	B	196	SER	0	-0.046	-0.022	17.808	0.060	0.060	0.000	0.000	0.000	0.000
122	B	197	ILE	0	-0.014	-0.004	18.255	-0.022	-0.022	0.000	0.000	0.000	0.000
123	B	198	LEU	0	-0.009	0.003	21.715	0.017	0.017	0.000	0.000	0.000	0.000
124	B	199	VAL	0	0.002	-0.002	20.434	-0.011	-0.011	0.000	0.000	0.000	0.000
125	B	200	GLU	-1	-0.843	-0.922	23.802	0.233	0.233	0.000	0.000	0.000	0.000
126	B	201	LEU	0	-0.017	-0.032	22.117	0.014	0.014	0.000	0.000	0.000	0.000
127	B	202	GLY	0	0.022	0.013	26.007	0.015	0.015	0.000	0.000	0.000	0.000
128	B	203	ASN	0	-0.037	-0.020	29.495	-0.008	-0.008	0.000	0.000	0.000	0.000
129	B	204	MET	0	0.011	-0.007	31.863	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	205	LYS	1	0.891	0.962	34.426	-0.156	-0.156	0.000	0.000	0.000	0.000
131	B	206	ASN	0	0.006	-0.004	35.016	0.000	0.000	0.000	0.000	0.000	0.000
132	B	207	PRO	0	0.039	0.015	35.430	0.012	0.012	0.000	0.000	0.000	0.000
133	B	208	ALA	0	-0.016	-0.001	34.270	0.006	0.006	0.000	0.000	0.000	0.000
134	B	209	ASP	-1	-0.773	-0.869	31.036	0.276	0.276	0.000	0.000	0.000	0.000
135	B	210	SER	0	-0.021	-0.031	31.064	0.015	0.015	0.000	0.000	0.000	0.000
136	B	211	ALA	0	0.072	0.040	32.563	0.009	0.009	0.000	0.000	0.000	0.000
137	B	212	LEU	0	-0.066	-0.036	27.721	0.012	0.012	0.000	0.000	0.000	0.000
138	B	213	MET	0	-0.050	-0.019	28.012	0.018	0.018	0.000	0.000	0.000	0.000
139	B	214	GLU	-1	-0.871	-0.923	29.389	0.198	0.198	0.000	0.000	0.000	0.000
140	B	215	SER	0	-0.009	0.003	29.060	0.008	0.008	0.000	0.000	0.000	0.000
141	B	216	ALA	0	-0.004	-0.007	27.070	0.017	0.017	0.000	0.000	0.000	0.000
142	B	217	GLU	-1	-0.832	-0.906	25.148	0.323	0.323	0.000	0.000	0.000	0.000
143	B	218	GLY	0	-0.004	-0.003	24.274	0.044	0.044	0.000	0.000	0.000	0.000
144	B	219	ARG	1	0.846	0.897	24.228	-0.251	-0.251	0.000	0.000	0.000	0.000
145	B	220	GLN	0	-0.018	0.002	18.062	-0.013	-0.013	0.000	0.000	0.000	0.000
146	B	221	LYS	1	0.908	0.954	19.800	-0.393	-0.393	0.000	0.000	0.000	0.000
147	B	222	TYR	0	0.030	-0.004	20.079	0.062	0.062	0.000	0.000	0.000	0.000
148	B	223	ALA	0	0.018	0.013	18.067	0.051	0.051	0.000	0.000	0.000	0.000
149	B	224	ASN	0	0.001	-0.011	15.533	0.119	0.119	0.000	0.000	0.000	0.000
150	B	225	ALA	0	0.005	0.009	15.258	0.139	0.139	0.000	0.000	0.000	0.000
151	B	226	LEU	0	0.015	-0.001	16.244	0.055	0.055	0.000	0.000	0.000	0.000
152	B	227	VAL	0	-0.012	-0.005	10.748	0.064	0.064	0.000	0.000	0.000	0.000
153	B	228	ARG	1	0.899	0.955	11.386	-0.676	-0.676	0.000	0.000	0.000	0.000
154	B	229	GLY	0	0.037	0.010	12.063	0.079	0.079	0.000	0.000	0.000	0.000
155	B	230	VAL	0	-0.016	-0.008	10.511	-0.089	-0.089	0.000	0.000	0.000	0.000
156	B	231	ALA	0	0.006	0.001	7.658	-0.047	-0.047	0.000	0.000	0.000	0.000
157	B	232	GLY	0	0.020	0.007	7.747	0.026	0.026	0.000	0.000	0.000	0.000
158	B	233	PHE	0	-0.003	0.000	9.829	-0.265	-0.265	0.000	0.000	0.000	0.000
159	B	234	LEU	0	0.012	0.008	7.308	-0.260	-0.260	0.000	0.000	0.000	0.000
160	B	235	ALA	0	0.029	0.015	4.983	-0.743	-0.743	0.000	0.000	0.000	0.000
161	B	236	THR	0	-0.094	-0.051	6.028	-0.521	-0.521	0.000	0.000	0.000	0.000
162	B	237	GLN	0	-0.093	-0.041	6.563	-0.337	-0.337	0.000	0.000	0.000	0.000

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