FMO DATABASE

FMODB ID: 393RL

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	OptHSide
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	-1509511.992885
FMO2-HF: Nuclear repulsion	1449686.350534
FMO2-HF: Total energy	-59825.642351
FMO2-MP2: Total energy	-60000.234302

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.
-8.616	-3.088	0.101	-2.926	-2.701	0.01

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 : 0.033 / q_NPA : 0.014

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	0.001	0.009	2.780	-6.811	-1.344	0.103	-2.920	-2.650	0.010
4	B	26	GLY	0	-0.031	-0.008	4.581	-1.777	-1.750	-0.001	-0.007	-0.018	0.000
5	B	27	MET	0	-0.016	0.022	6.216	-0.137	-0.137	0.000	0.000	0.000	0.000
6	B	28	VAL	0	-0.022	-0.012	8.606	0.293	0.293	0.000	0.000	0.000	0.000
7	B	29	VAL	0	-0.004	-0.013	11.313	-0.004	-0.004	0.000	0.000	0.000	0.000
8	B	30	PHE	0	0.003	-0.005	14.049	-0.018	-0.018	0.000	0.000	0.000	0.000
9	B	31	ILE	0	0.003	-0.006	15.608	0.034	0.034	0.000	0.000	0.000	0.000
10	B	32	ASP	-1	-0.809	-0.887	19.141	0.150	0.150	0.000	0.000	0.000	0.000
11	B	33	PRO	0	-0.045	-0.026	22.529	0.012	0.012	0.000	0.000	0.000	0.000
12	B	34	GLY	0	0.005	0.019	24.788	-0.029	-0.029	0.000	0.000	0.000	0.000
13	B	72	THR	0	0.043	0.012	29.836	0.005	0.005	0.000	0.000	0.000	0.000
14	B	73	PHE	0	0.084	0.046	25.746	0.015	0.015	0.000	0.000	0.000	0.000
15	B	74	THR	0	0.047	0.037	25.465	0.027	0.027	0.000	0.000	0.000	0.000
16	B	75	TRP	0	0.068	0.033	24.161	0.035	0.035	0.000	0.000	0.000	0.000
17	B	76	GLU	-1	-0.904	-0.958	23.945	0.259	0.259	0.000	0.000	0.000	0.000
18	B	77	THR	0	-0.045	-0.042	21.058	0.034	0.034	0.000	0.000	0.000	0.000
19	B	78	GLY	0	0.040	0.016	20.312	0.063	0.063	0.000	0.000	0.000	0.000
20	B	79	LEU	0	-0.042	-0.020	19.352	0.045	0.045	0.000	0.000	0.000	0.000
21	B	80	ARG	1	0.891	0.947	19.096	-0.316	-0.316	0.000	0.000	0.000	0.000
22	B	81	LEU	0	0.002	0.004	14.405	0.080	0.080	0.000	0.000	0.000	0.000
23	B	82	ARG	1	0.977	0.986	14.593	-0.162	-0.162	0.000	0.000	0.000	0.000
24	B	83	ALA	0	-0.030	-0.013	14.460	0.061	0.061	0.000	0.000	0.000	0.000
25	B	84	ALA	0	0.006	0.001	13.154	0.035	0.035	0.000	0.000	0.000	0.000
26	B	85	LEU	0	0.026	0.003	9.918	0.261	0.261	0.000	0.000	0.000	0.000
27	B	86	ASN	0	-0.008	0.000	9.445	0.251	0.251	0.000	0.000	0.000	0.000
28	B	87	ALA	0	-0.023	-0.001	10.464	-0.087	-0.087	0.000	0.000	0.000	0.000
29	B	88	LEU	0	-0.050	-0.018	5.701	-0.126	-0.126	0.000	0.000	0.000	0.000
30	B	89	GLY	0	0.012	0.008	5.522	1.090	1.124	-0.001	0.001	-0.033	0.000
31	B	90	VAL	0	-0.048	-0.020	6.627	-0.345	-0.345	0.000	0.000	0.000	0.000
32	B	91	ARG	1	0.901	0.947	8.637	0.194	0.194	0.000	0.000	0.000	0.000
33	B	92	THR	0	0.017	0.003	12.050	0.007	0.007	0.000	0.000	0.000	0.000
34	B	93	ALA	0	-0.034	-0.009	14.896	-0.072	-0.072	0.000	0.000	0.000	0.000
35	B	94	LEU	0	-0.052	-0.019	18.647	0.042	0.042	0.000	0.000	0.000	0.000
36	B	95	SER	0	-0.009	-0.016	21.291	-0.036	-0.036	0.000	0.000	0.000	0.000
37	B	112	MET	0	0.019	0.002	23.225	0.001	0.001	0.000	0.000	0.000	0.000
38	B	113	ALA	0	0.033	0.026	21.641	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	114	ASN	0	0.048	-0.010	21.112	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	115	ALA	0	-0.042	-0.014	22.242	-0.024	-0.024	0.000	0.000	0.000	0.000
41	B	116	LEU	0	-0.010	-0.004	17.037	-0.023	-0.023	0.000	0.000	0.000	0.000
42	B	117	ARG	1	0.902	0.970	17.488	0.150	0.150	0.000	0.000	0.000	0.000
43	B	118	PRO	0	-0.023	0.007	15.304	-0.043	-0.043	0.000	0.000	0.000	0.000
44	B	119	ASN	0	0.042	0.011	10.712	-0.018	-0.018	0.000	0.000	0.000	0.000
45	B	120	ALA	0	0.001	-0.005	13.407	0.029	0.029	0.000	0.000	0.000	0.000
46	B	121	ILE	0	-0.009	0.005	15.112	0.012	0.012	0.000	0.000	0.000	0.000
47	B	122	VAL	0	0.006	-0.002	16.513	0.013	0.013	0.000	0.000	0.000	0.000
48	B	123	SER	0	-0.021	-0.024	19.154	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	124	LEU	0	-0.083	-0.042	19.763	0.026	0.026	0.000	0.000	0.000	0.000
50	B	125	HIS	0	0.049	0.016	23.732	-0.032	-0.032	0.000	0.000	0.000	0.000
51	B	126	ALA	0	-0.010	-0.021	26.875	0.026	0.026	0.000	0.000	0.000	0.000
52	B	127	ASP	-1	-0.735	-0.822	29.607	0.157	0.157	0.000	0.000	0.000	0.000
53	B	128	GLY	0	-0.031	-0.032	32.671	0.001	0.001	0.000	0.000	0.000	0.000
54	B	129	GLY	0	0.032	0.034	36.105	-0.011	-0.011	0.000	0.000	0.000	0.000
55	B	130	PRO	0	0.031	0.000	37.944	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	131	ALA	0	0.061	0.037	38.602	0.008	0.008	0.000	0.000	0.000	0.000
57	B	132	SER	0	-0.022	-0.012	38.874	0.008	0.008	0.000	0.000	0.000	0.000
58	B	133	GLY	0	-0.042	-0.015	36.732	0.005	0.005	0.000	0.000	0.000	0.000
59	B	134	ARG	1	0.910	0.948	30.790	-0.235	-0.235	0.000	0.000	0.000	0.000
60	B	135	GLY	0	0.027	0.003	29.289	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	136	PHE	0	-0.018	0.002	23.551	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	137	HIS	0	-0.002	-0.011	26.686	-0.017	-0.017	0.000	0.000	0.000	0.000
63	B	138	VAL	0	-0.048	-0.024	21.213	0.007	0.007	0.000	0.000	0.000	0.000
64	B	139	ASN	0	-0.001	0.000	24.539	-0.037	-0.037	0.000	0.000	0.000	0.000
65	B	140	TYR	0	0.012	-0.009	23.431	0.021	0.021	0.000	0.000	0.000	0.000
66	B	141	SER	0	-0.008	-0.005	25.240	-0.009	-0.009	0.000	0.000	0.000	0.000
67	B	142	ALA	0	-0.029	-0.003	26.738	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	143	PRO	0	0.038	-0.004	29.339	0.002	0.002	0.000	0.000	0.000	0.000
69	B	144	PRO	0	-0.019	0.005	25.980	0.001	0.001	0.000	0.000	0.000	0.000
70	B	145	LEU	0	0.027	0.010	27.729	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	146	ASN	0	-0.035	-0.020	23.902	-0.014	-0.014	0.000	0.000	0.000	0.000
72	B	147	ALA	0	0.074	0.022	22.532	0.013	0.013	0.000	0.000	0.000	0.000
73	B	148	ILE	0	0.020	0.012	17.991	0.006	0.006	0.000	0.000	0.000	0.000
74	B	149	GLN	0	-0.029	-0.024	20.468	0.031	0.031	0.000	0.000	0.000	0.000
75	B	150	ALA	0	0.003	-0.001	23.109	0.021	0.021	0.000	0.000	0.000	0.000
76	B	151	GLY	0	0.021	0.018	19.989	0.008	0.008	0.000	0.000	0.000	0.000
77	B	152	PRO	0	-0.016	-0.004	15.632	0.044	0.044	0.000	0.000	0.000	0.000
78	B	153	SER	0	0.085	0.034	17.110	0.057	0.057	0.000	0.000	0.000	0.000
79	B	154	VAL	0	-0.001	0.021	19.510	0.043	0.043	0.000	0.000	0.000	0.000
80	B	155	GLN	0	-0.026	-0.020	14.243	0.053	0.053	0.000	0.000	0.000	0.000
81	B	156	PHE	0	-0.007	-0.008	14.906	0.077	0.077	0.000	0.000	0.000	0.000
82	B	157	ALA	0	0.019	0.010	16.740	0.074	0.074	0.000	0.000	0.000	0.000
83	B	158	ARG	1	0.962	0.975	19.303	-0.191	-0.191	0.000	0.000	0.000	0.000
84	B	159	ILE	0	0.034	0.034	12.929	0.024	0.024	0.000	0.000	0.000	0.000
85	B	160	MET	0	-0.013	0.013	16.055	0.093	0.093	0.000	0.000	0.000	0.000
86	B	161	ARG	1	0.800	0.882	17.650	-0.343	-0.343	0.000	0.000	0.000	0.000
87	B	162	ASP	-1	-0.825	-0.899	17.811	0.448	0.448	0.000	0.000	0.000	0.000
88	B	163	GLN	0	-0.011	-0.007	14.102	0.075	0.075	0.000	0.000	0.000	0.000
89	B	164	LEU	0	-0.008	0.016	17.447	0.010	0.010	0.000	0.000	0.000	0.000
90	B	165	GLN	0	0.051	0.012	20.246	-0.053	-0.053	0.000	0.000	0.000	0.000
91	B	166	ALA	0	-0.045	-0.012	18.062	-0.027	-0.027	0.000	0.000	0.000	0.000
92	B	167	SER	0	-0.077	-0.054	18.150	0.047	0.047	0.000	0.000	0.000	0.000
93	B	168	GLY	0	-0.034	-0.005	20.219	-0.025	-0.025	0.000	0.000	0.000	0.000
94	B	169	ILE	0	-0.046	-0.011	22.399	-0.037	-0.037	0.000	0.000	0.000	0.000
95	B	170	PRO	0	-0.006	-0.008	25.056	0.005	0.005	0.000	0.000	0.000	0.000
96	B	171	LYS	1	0.842	0.919	25.901	-0.287	-0.287	0.000	0.000	0.000	0.000
97	B	172	ALA	0	-0.052	-0.023	28.177	-0.014	-0.014	0.000	0.000	0.000	0.000
98	B	173	ASN	0	-0.001	-0.004	30.975	0.000	0.000	0.000	0.000	0.000	0.000
99	B	174	TYR	0	-0.111	-0.084	32.771	-0.009	-0.009	0.000	0.000	0.000	0.000
100	B	175	ILE	0	0.013	0.010	31.956	-0.011	-0.011	0.000	0.000	0.000	0.000
101	B	176	GLY	0	0.000	0.014	31.005	0.013	0.013	0.000	0.000	0.000	0.000
102	B	177	GLN	0	0.021	-0.001	30.167	-0.014	-0.014	0.000	0.000	0.000	0.000
103	B	178	ASP	-1	-0.845	-0.913	27.433	0.247	0.247	0.000	0.000	0.000	0.000
104	B	179	GLY	0	0.043	0.019	26.219	0.027	0.027	0.000	0.000	0.000	0.000
105	B	180	LEU	0	-0.046	-0.003	22.750	0.022	0.022	0.000	0.000	0.000	0.000
106	B	181	TYR	0	0.047	0.008	26.615	-0.018	-0.018	0.000	0.000	0.000	0.000
107	B	182	GLY	0	0.002	0.018	28.056	0.006	0.006	0.000	0.000	0.000	0.000
108	B	183	ARG	1	0.778	0.844	28.965	-0.157	-0.157	0.000	0.000	0.000	0.000
109	B	184	SER	0	0.091	0.040	30.454	0.001	0.001	0.000	0.000	0.000	0.000
110	B	185	ASP	-1	-0.810	-0.858	32.983	0.111	0.111	0.000	0.000	0.000	0.000
111	B	186	LEU	0	0.018	0.022	29.447	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	187	ALA	0	0.056	0.012	30.750	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	188	GLY	0	0.015	0.005	28.404	-0.007	-0.007	0.000	0.000	0.000	0.000
114	B	189	LEU	0	-0.031	-0.010	24.728	0.000	0.000	0.000	0.000	0.000	0.000
115	B	190	ASN	0	-0.022	-0.025	26.587	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	191	LEU	0	-0.003	-0.003	28.697	-0.013	-0.013	0.000	0.000	0.000	0.000
117	B	192	ALA	0	-0.039	0.013	23.041	-0.014	-0.014	0.000	0.000	0.000	0.000
118	B	193	GLN	0	0.008	-0.010	23.112	-0.014	-0.014	0.000	0.000	0.000	0.000
119	B	194	TYR	0	0.021	0.009	17.661	-0.042	-0.042	0.000	0.000	0.000	0.000
120	B	195	PRO	0	0.014	0.007	14.987	0.029	0.029	0.000	0.000	0.000	0.000
121	B	196	SER	0	-0.032	-0.016	18.073	0.042	0.042	0.000	0.000	0.000	0.000
122	B	197	ILE	0	-0.014	0.002	18.247	-0.014	-0.014	0.000	0.000	0.000	0.000
123	B	198	LEU	0	-0.002	0.006	21.728	0.011	0.011	0.000	0.000	0.000	0.000
124	B	199	VAL	0	-0.002	-0.006	20.301	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	200	GLU	-1	-0.844	-0.921	23.708	0.215	0.215	0.000	0.000	0.000	0.000
126	B	201	LEU	0	-0.026	-0.034	21.809	0.016	0.016	0.000	0.000	0.000	0.000
127	B	202	GLY	0	0.018	-0.004	25.710	0.013	0.013	0.000	0.000	0.000	0.000
128	B	203	ASN	0	-0.034	-0.021	29.241	-0.012	-0.012	0.000	0.000	0.000	0.000
129	B	204	MET	0	0.017	-0.007	31.779	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	205	LYS	1	0.903	0.961	34.167	-0.139	-0.139	0.000	0.000	0.000	0.000
131	B	206	ASN	0	-0.016	-0.004	34.560	0.001	0.001	0.000	0.000	0.000	0.000
132	B	207	PRO	0	0.038	0.004	35.356	0.008	0.008	0.000	0.000	0.000	0.000
133	B	208	ALA	0	-0.014	0.000	33.592	0.005	0.005	0.000	0.000	0.000	0.000
134	B	209	ASP	-1	-0.752	-0.874	30.735	0.257	0.257	0.000	0.000	0.000	0.000
135	B	210	SER	0	0.037	0.020	30.748	0.015	0.015	0.000	0.000	0.000	0.000
136	B	211	ALA	0	0.020	0.020	32.567	0.004	0.004	0.000	0.000	0.000	0.000
137	B	212	LEU	0	-0.059	-0.026	27.129	0.010	0.010	0.000	0.000	0.000	0.000
138	B	213	MET	0	-0.050	-0.021	28.231	0.008	0.008	0.000	0.000	0.000	0.000
139	B	214	GLU	-1	-0.909	-0.959	29.296	0.174	0.174	0.000	0.000	0.000	0.000
140	B	215	SER	0	-0.022	0.007	29.112	0.000	0.000	0.000	0.000	0.000	0.000
141	B	216	ALA	0	-0.003	-0.002	26.796	0.022	0.022	0.000	0.000	0.000	0.000
142	B	217	GLU	-1	-0.841	-0.926	24.988	0.285	0.285	0.000	0.000	0.000	0.000
143	B	218	GLY	0	0.021	0.010	24.286	0.041	0.041	0.000	0.000	0.000	0.000
144	B	219	ARG	1	0.847	0.920	24.145	-0.211	-0.211	0.000	0.000	0.000	0.000
145	B	220	GLN	0	-0.030	-0.007	17.947	-0.014	-0.014	0.000	0.000	0.000	0.000
146	B	221	LYS	1	0.931	0.966	19.578	-0.371	-0.371	0.000	0.000	0.000	0.000
147	B	222	TYR	0	0.036	0.011	19.905	0.060	0.060	0.000	0.000	0.000	0.000
148	B	223	ALA	0	0.014	0.008	17.865	0.053	0.053	0.000	0.000	0.000	0.000
149	B	224	ASN	0	-0.018	-0.020	15.415	0.118	0.118	0.000	0.000	0.000	0.000
150	B	225	ALA	0	0.001	0.008	14.981	0.148	0.148	0.000	0.000	0.000	0.000
151	B	226	LEU	0	0.023	-0.001	15.883	0.076	0.076	0.000	0.000	0.000	0.000
152	B	227	VAL	0	-0.003	0.002	10.532	0.065	0.065	0.000	0.000	0.000	0.000
153	B	228	ARG	1	0.907	0.956	11.098	-0.641	-0.641	0.000	0.000	0.000	0.000
154	B	229	GLY	0	0.041	0.017	11.952	0.107	0.107	0.000	0.000	0.000	0.000
155	B	230	VAL	0	-0.025	-0.014	10.498	-0.051	-0.051	0.000	0.000	0.000	0.000
156	B	231	ALA	0	-0.001	-0.006	7.262	-0.038	-0.038	0.000	0.000	0.000	0.000
157	B	232	GLY	0	0.021	0.010	7.810	0.217	0.217	0.000	0.000	0.000	0.000
158	B	233	PHE	0	-0.008	-0.008	9.724	-0.234	-0.234	0.000	0.000	0.000	0.000
159	B	234	LEU	0	0.003	0.002	7.305	-0.282	-0.282	0.000	0.000	0.000	0.000
160	B	235	ALA	0	0.032	0.009	5.291	-0.701	-0.701	0.000	0.000	0.000	0.000
161	B	236	THR	0	-0.091	-0.043	6.188	-0.659	-0.659	0.000	0.000	0.000	0.000
162	B	237	GLN	0	-0.108	-0.038	6.556	-0.554	-0.554	0.000	0.000	0.000	0.000

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