FMO DATABASE

FMODB ID: 7MVKK

Calculation Name: 3Q6C-G-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3Q6C

Chain ID: G

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-07-09

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	124
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-395876.320279
FMO2-HF: Nuclear repulsion	369315.640704
FMO2-HF: Total energy	-26560.679575
FMO2-MP2: Total energy	-26638.226538

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(G:38:LEU)

Summations of interaction energy for fragment #1(G:38:LEU)

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.
-35.008	-30.315	5.434	-4.774	-5.353	0.035

Interaction energy analysis for fragmet #1(G:38:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.112 / q_NPA : 0.000

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].
4	G	39	LEU	0	-0.059	0.116	3.041	-0.133	0.651	0.192	-0.307	-0.670	0.000
5	G	40	GLN	0	0.135	-0.085	3.805	-0.844	0.785	-0.015	-0.882	-0.731	0.004
6	G	40	GLN	0	-0.076	0.089	4.612	0.064	0.143	-0.001	-0.007	-0.070	0.000
7	G	41	LYS	0	0.074	-0.113	6.675	0.282	0.282	0.000	0.000	0.000	0.000
8	G	41	LYS	1	0.850	1.070	9.598	1.040	1.040	0.000	0.000	0.000	0.000
9	G	42	ARG	0	0.172	-0.020	10.311	0.002	0.002	0.000	0.000	0.000	0.000
10	G	42	ARG	1	0.882	1.051	13.311	0.924	0.924	0.000	0.000	0.000	0.000
11	G	43	VAL	0	-0.063	-0.152	13.682	0.060	0.060	0.000	0.000	0.000	0.000
12	G	43	VAL	0	-0.047	0.092	12.671	-0.002	-0.002	0.000	0.000	0.000	0.000
13	G	44	ILE	0	0.192	-0.017	15.474	-0.045	-0.045	0.000	0.000	0.000	0.000
14	G	44	ILE	0	-0.113	0.092	19.381	0.009	0.009	0.000	0.000	0.000	0.000
15	G	45	VAL	0	0.041	-0.146	17.981	0.000	0.000	0.000	0.000	0.000	0.000
16	G	45	VAL	0	-0.124	0.126	17.055	0.002	0.002	0.000	0.000	0.000	0.000
17	G	46	SER	0	0.059	-0.078	18.844	0.030	0.030	0.000	0.000	0.000	0.000
18	G	46	SER	0	-0.065	0.046	19.958	-0.007	-0.007	0.000	0.000	0.000	0.000
19	G	47	ASN	0	0.055	-0.073	20.411	0.020	0.020	0.000	0.000	0.000	0.000
20	G	47	ASN	0	-0.063	0.068	21.833	-0.003	-0.003	0.000	0.000	0.000	0.000
21	G	48	LYS	0	0.098	-0.095	20.594	-0.013	-0.013	0.000	0.000	0.000	0.000
22	G	48	LYS	1	0.763	1.020	20.759	0.184	0.184	0.000	0.000	0.000	0.000
23	G	49	ARG	0	0.130	-0.083	22.251	0.002	0.002	0.000	0.000	0.000	0.000
24	G	49	ARG	1	0.748	1.003	22.887	-0.004	-0.004	0.000	0.000	0.000	0.000
25	G	50	GLU	0	0.133	-0.103	23.180	0.007	0.007	0.000	0.000	0.000	0.000
26	G	50	GLU	-1	-0.916	-0.772	25.694	-0.042	-0.042	0.000	0.000	0.000	0.000
27	G	51	LYS	0	0.059	-0.099	25.609	-0.005	-0.005	0.000	0.000	0.000	0.000
28	G	51	LYS	1	0.713	0.978	25.856	-0.060	-0.060	0.000	0.000	0.000	0.000
29	G	52	VAL	0	0.122	-0.087	27.043	0.007	0.007	0.000	0.000	0.000	0.000
30	G	52	VAL	0	-0.011	0.161	30.819	-0.001	-0.001	0.000	0.000	0.000	0.000
31	G	53	ILE	0	-0.048	-0.124	28.070	-0.002	-0.002	0.000	0.000	0.000	0.000
32	G	53	ILE	0	0.002	0.013	24.863	0.004	0.004	0.000	0.000	0.000	0.000
33	G	69	GLU	0	0.153	-0.013	27.116	0.003	0.003	0.000	0.000	0.000	0.000
34	G	69	GLU	-1	-1.011	-0.834	30.145	0.054	0.054	0.000	0.000	0.000	0.000
35	G	70	MET	0	0.075	-0.126	26.554	-0.001	-0.001	0.000	0.000	0.000	0.000
36	G	70	MET	0	-0.069	0.126	25.986	0.001	0.001	0.000	0.000	0.000	0.000
37	G	71	ARG	0	0.054	-0.122	22.732	0.021	0.021	0.000	0.000	0.000	0.000
38	G	71	ARG	1	0.795	1.045	20.712	-0.137	-0.137	0.000	0.000	0.000	0.000
39	G	72	TYR	0	0.051	-0.108	21.272	-0.008	-0.008	0.000	0.000	0.000	0.000
40	G	72	TYR	0	-0.099	0.077	20.504	0.002	0.002	0.000	0.000	0.000	0.000
41	G	73	GLU	0	0.056	-0.089	18.511	0.027	0.027	0.000	0.000	0.000	0.000
42	G	73	GLU	-1	-0.937	-0.824	18.922	0.051	0.051	0.000	0.000	0.000	0.000
43	G	74	ALA	0	0.088	-0.091	17.405	0.001	0.001	0.000	0.000	0.000	0.000
44	G	74	ALA	0	-0.020	0.097	16.507	-0.010	-0.010	0.000	0.000	0.000	0.000
45	G	75	SER	0	-0.066	-0.133	16.528	0.013	0.013	0.000	0.000	0.000	0.000
46	G	75	SER	0	-0.003	0.075	18.500	0.017	0.017	0.000	0.000	0.000	0.000
47	G	76	PHE	0	0.108	-0.061	14.565	0.013	0.013	0.000	0.000	0.000	0.000
48	G	76	PHE	0	-0.108	0.081	13.552	-0.037	-0.037	0.000	0.000	0.000	0.000
49	G	77	ARG	0	0.185	-0.084	15.914	0.000	0.000	0.000	0.000	0.000	0.000
50	G	77	ARG	1	0.729	1.026	19.287	0.431	0.431	0.000	0.000	0.000	0.000
51	G	78	PRO	0	-0.073	-0.148	14.239	-0.073	-0.073	0.000	0.000	0.000	0.000
52	G	79	GLU	0	0.122	0.012	16.236	0.086	0.086	0.000	0.000	0.000	0.000
53	G	79	GLU	-1	-0.894	-0.797	17.444	-0.502	-0.502	0.000	0.000	0.000	0.000
54	G	80	ASN	0	0.061	-0.044	16.820	0.051	0.051	0.000	0.000	0.000	0.000
55	G	80	ASN	0	-0.207	-0.002	16.162	-0.042	-0.042	0.000	0.000	0.000	0.000
56	G	81	GLY	0	0.041	-0.099	18.041	0.045	0.045	0.000	0.000	0.000	0.000
57	G	82	GLY	0	-0.015	0.007	19.128	0.009	0.009	0.000	0.000	0.000	0.000
58	G	83	DLE	0	-0.011	-0.006	14.780	-0.059	-0.059	0.000	0.000	0.000	0.000
59	G	84	GLU	0	0.150	-0.015	15.565	-0.080	-0.080	0.000	0.000	0.000	0.000
60	G	84	GLU	-1	-0.931	-0.766	18.329	-0.238	-0.238	0.000	0.000	0.000	0.000
61	G	85	VAL	0	0.028	-0.129	13.237	0.074	0.074	0.000	0.000	0.000	0.000
62	G	85	VAL	0	-0.091	0.096	11.495	-0.007	-0.007	0.000	0.000	0.000	0.000
63	G	86	VAL	0	0.096	-0.086	14.751	-0.067	-0.067	0.000	0.000	0.000	0.000
64	G	86	VAL	0	-0.059	0.108	17.094	0.010	0.010	0.000	0.000	0.000	0.000
65	G	87	PHE	0	-0.025	-0.130	13.296	0.073	0.073	0.000	0.000	0.000	0.000
66	G	87	PHE	0	-0.048	0.107	9.121	-0.024	-0.024	0.000	0.000	0.000	0.000
67	G	88	ARG	0	0.173	-0.026	14.426	-0.049	-0.049	0.000	0.000	0.000	0.000
68	G	88	ARG	1	0.811	1.009	11.993	-0.553	-0.553	0.000	0.000	0.000	0.000
69	G	89	LEU	0	-0.030	-0.130	14.802	0.040	0.040	0.000	0.000	0.000	0.000
70	G	89	LEU	0	-0.056	0.100	14.009	-0.011	-0.011	0.000	0.000	0.000	0.000
71	G	90	ASP	0	0.101	-0.077	16.862	0.023	0.023	0.000	0.000	0.000	0.000
72	G	90	ASP	-1	-0.883	-0.817	17.354	0.034	0.034	0.000	0.000	0.000	0.000
73	G	91	ALA	0	0.195	-0.066	19.394	-0.038	-0.038	0.000	0.000	0.000	0.000
74	G	91	ALA	0	-0.090	0.099	23.798	0.002	0.002	0.000	0.000	0.000	0.000
75	G	92	PRO	0	-0.055	-0.127	19.695	-0.025	-0.025	0.000	0.000	0.000	0.000
76	G	93	GLN	0	0.118	0.039	16.679	-0.042	-0.042	0.000	0.000	0.000	0.000
77	G	93	GLN	0	-0.089	0.072	13.804	-0.001	-0.001	0.000	0.000	0.000	0.000
78	G	94	TYR	0	0.128	-0.074	17.839	-0.058	-0.058	0.000	0.000	0.000	0.000
79	G	94	TYR	0	-0.121	0.087	20.079	-0.001	-0.001	0.000	0.000	0.000	0.000
80	G	95	HIS	0	0.047	-0.117	20.008	-0.031	-0.031	0.000	0.000	0.000	0.000
81	G	95	HIS	0	-0.095	0.088	23.524	-0.009	-0.009	0.000	0.000	0.000	0.000
82	G	96	ALA	0	0.129	-0.089	19.547	0.003	0.003	0.000	0.000	0.000	0.000
83	G	96	ALA	0	-0.109	0.096	18.718	-0.004	-0.004	0.000	0.000	0.000	0.000
84	G	97	LEU	0	-0.008	-0.107	19.101	-0.042	-0.042	0.000	0.000	0.000	0.000
85	G	97	LEU	0	-0.095	0.079	15.758	-0.008	-0.008	0.000	0.000	0.000	0.000
86	G	98	SER	0	0.049	-0.109	19.880	0.044	0.044	0.000	0.000	0.000	0.000
87	G	98	SER	0	0.029	0.150	22.364	0.015	0.015	0.000	0.000	0.000	0.000
88	G	99	VAL	0	0.104	-0.114	21.481	-0.047	-0.047	0.000	0.000	0.000	0.000
89	G	99	VAL	0	-0.125	0.103	22.596	0.006	0.006	0.000	0.000	0.000	0.000
90	G	100	GLY	0	-0.044	-0.113	21.980	0.020	0.020	0.000	0.000	0.000	0.000
91	G	101	ASP	0	0.095	-0.036	20.248	-0.006	-0.006	0.000	0.000	0.000	0.000
92	G	101	ASP	-1	-0.938	-0.808	19.505	-0.383	-0.383	0.000	0.000	0.000	0.000
93	G	102	ARG	0	0.001	-0.129	18.451	-0.021	-0.021	0.000	0.000	0.000	0.000
94	G	102	ARG	1	0.904	1.089	18.732	0.409	0.409	0.000	0.000	0.000	0.000
95	G	103	GLY	0	0.083	-0.057	15.372	0.045	0.045	0.000	0.000	0.000	0.000
96	G	104	MET	0	0.094	-0.011	11.128	0.060	0.060	0.000	0.000	0.000	0.000
97	G	104	MET	0	-0.125	0.107	9.126	-0.043	-0.043	0.000	0.000	0.000	0.000
98	G	105	LEU	0	0.095	-0.097	10.064	-0.040	-0.040	0.000	0.000	0.000	0.000
99	G	105	LEU	0	-0.099	0.102	8.814	0.026	0.026	0.000	0.000	0.000	0.000
100	G	106	SER	0	0.000	-0.102	6.024	-0.475	-0.475	0.000	0.000	0.000	0.000
101	G	106	SER	0	-0.032	0.085	5.185	-0.393	-0.389	-0.001	-0.001	-0.002	0.000
102	G	107	TYR	0	0.075	-0.075	4.704	0.461	0.532	-0.002	-0.010	-0.059	0.000
103	G	107	TYR	0	-0.053	0.105	6.292	-0.147	-0.147	0.000	0.000	0.000	0.000
104	G	108	LYS	0	0.096	-0.104	2.967	-1.892	-0.412	0.375	-1.005	-0.850	-0.008
105	G	108	LYS	1	0.844	1.066	2.235	-31.150	-30.524	4.881	-2.536	-2.971	0.039
106	G	109	GLY	0	0.020	-0.091	3.881	-0.771	-0.751	0.005	-0.026	0.000	0.000
107	G	110	THR	0	0.041	0.033	6.911	-0.451	-0.451	0.000	0.000	0.000	0.000
108	G	110	THR	0	-0.013	0.066	10.902	0.037	0.037	0.000	0.000	0.000	0.000
109	G	111	ALA	0	0.081	-0.101	7.899	-0.408	-0.408	0.000	0.000	0.000	0.000
110	G	111	ALA	0	-0.086	0.101	7.661	0.042	0.042	0.000	0.000	0.000	0.000
111	G	112	PHE	0	0.124	-0.087	6.996	0.188	0.188	0.000	0.000	0.000	0.000
112	G	112	PHE	0	-0.041	0.122	10.545	-0.027	-0.027	0.000	0.000	0.000	0.000
113	G	113	VAL	0	0.015	-0.083	6.582	0.334	0.334	0.000	0.000	0.000	0.000
114	G	113	VAL	0	-0.149	0.053	4.941	-0.013	-0.013	0.000	0.000	0.000	0.000
115	G	114	ALA	0	0.182	-0.104	7.945	0.155	0.155	0.000	0.000	0.000	0.000
116	G	114	ALA	0	-0.043	0.093	8.878	-0.037	-0.037	0.000	0.000	0.000	0.000
117	G	115	PHE	0	0.005	-0.100	9.707	-0.298	-0.298	0.000	0.000	0.000	0.000
118	G	115	PHE	0	-0.065	0.108	13.048	0.012	0.012	0.000	0.000	0.000	0.000
119	G	116	THR	0	0.009	-0.103	11.865	0.164	0.164	0.000	0.000	0.000	0.000
120	G	116	THR	0	-0.061	0.070	10.866	-0.029	-0.029	0.000	0.000	0.000	0.000
121	G	117	PRO	0	0.015	-0.072	13.322	-0.072	-0.072	0.000	0.000	0.000	0.000
122	G	118	ASP	0	0.087	0.014	16.814	-0.036	-0.036	0.000	0.000	0.000	0.000
123	G	118	ASP	-1	-0.995	-0.871	17.174	-0.763	-0.763	0.000	0.000	0.000	0.000
124	G	119	PRO	0	-0.038	-0.112	18.565	0.073	0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:38:LEU)