FMO DATABASE

FMODB ID: G6KG1

Calculation Name: 3MEX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MEX

Chain ID: A

ChEMBL ID:

UniProt ID: P52003

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	142
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1221416.54984
FMO2-HF: Nuclear repulsion	1163322.604724
FMO2-HF: Total energy	-58093.945116
FMO2-MP2: Total energy	-58260.990096

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(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-5.917	-0.947	2.142	-2.568	-4.545	-0.008

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.013

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	A	3	TYR	0	0.024	0.009	2.707	-3.644	1.326	2.142	-2.568	-4.545	-0.008
4	A	4	PRO	0	-0.015	-0.002	5.405	-0.021	-0.021	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.017	-0.003	9.101	-0.193	-0.193	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.014	0.009	11.223	0.203	0.203	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.026	0.004	13.979	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.854	-0.927	17.382	-0.290	-0.290	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.037	-0.015	13.201	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	MET	0	0.013	0.006	17.204	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.006	-0.011	19.179	0.019	0.019	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.028	0.024	19.898	0.025	0.025	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.019	0.009	17.502	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.005	-0.016	21.185	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.006	0.012	23.837	0.029	0.029	0.000	0.000	0.000	0.000
16	A	16	VAL	0	0.034	0.023	23.774	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.016	-0.007	23.732	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.024	-0.028	25.695	0.013	0.013	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.022	0.022	28.879	0.023	0.023	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.071	0.036	27.008	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.916	0.958	29.440	0.196	0.196	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.018	-0.015	31.071	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.739	0.834	33.191	0.174	0.174	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.018	0.013	30.707	0.010	0.010	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.051	-0.040	34.714	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.012	0.009	36.880	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.804	-0.911	37.447	-0.126	-0.126	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.046	-0.027	35.882	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.944	-0.957	40.038	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	30	CYS	0	0.006	-0.003	42.787	0.006	0.006	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.074	-0.023	40.516	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.886	0.940	44.554	0.083	0.083	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.015	0.007	39.885	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.951	-0.955	43.420	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.007	0.008	38.086	0.001	0.001	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.021	-0.015	36.776	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.046	-0.002	32.352	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.008	-0.004	32.001	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.772	-0.860	33.033	-0.113	-0.113	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.027	0.012	32.027	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.019	-0.015	29.089	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.028	-0.014	30.727	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.006	0.003	32.896	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.918	0.977	27.209	0.218	0.218	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.034	-0.012	26.791	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.043	-0.028	30.208	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.894	-0.935	33.150	-0.131	-0.131	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.862	-0.926	26.503	-0.224	-0.224	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.073	-0.025	25.999	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.868	0.909	30.551	0.127	0.127	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.027	0.013	34.139	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.030	0.005	30.665	0.007	0.007	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.079	0.034	33.067	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.019	-0.015	33.332	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.054	-0.053	32.418	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.912	-0.951	29.127	-0.105	-0.105	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.003	0.005	28.384	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.010	-0.019	26.307	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.971	0.985	21.746	0.168	0.168	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.026	-0.009	19.518	0.020	0.020	0.000	0.000	0.000	0.000
61	A	61	MET	0	-0.004	0.006	21.327	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	62	CYS	0	0.007	0.012	23.652	0.022	0.022	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.947	0.965	26.038	0.126	0.126	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.846	-0.916	29.255	-0.074	-0.074	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.989	0.970	29.718	0.095	0.095	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.013	0.013	34.188	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.028	0.006	33.989	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.009	0.013	30.537	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.005	0.002	35.102	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.915	0.946	38.345	0.073	0.073	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.864	0.927	35.830	0.113	0.113	0.000	0.000	0.000	0.000
72	A	72	ILE	0	0.045	0.023	35.638	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.917	0.962	39.215	0.065	0.065	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.913	-0.948	41.329	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.010	-0.010	37.346	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.869	-0.934	41.882	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.060	-0.020	44.099	0.003	0.003	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.847	0.913	42.114	0.095	0.095	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.006	0.014	46.407	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.020	0.063	41.166	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.014	0.003	38.769	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.913	0.943	41.538	0.077	0.077	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.829	0.897	41.301	0.065	0.065	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.848	-0.903	41.708	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.874	0.938	41.773	0.043	0.043	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.004	-0.013	36.748	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.042	0.024	40.917	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.077	-0.034	38.470	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.812	-0.882	37.492	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.064	0.033	40.317	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.876	0.940	39.403	0.036	0.036	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.049	-0.041	37.217	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	PHE	0	-0.059	-0.034	38.652	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.024	0.020	36.876	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.007	0.006	35.412	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.006	-0.008	37.267	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.034	0.025	36.485	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.084	-0.085	39.946	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.867	-0.942	42.605	-0.080	-0.080	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.885	-0.938	44.112	-0.083	-0.083	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.018	0.004	41.379	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.025	-0.006	38.164	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.013	0.000	39.542	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.026	0.008	39.434	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	HIS	0	0.001	0.001	33.279	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	106	GLN	0	0.011	-0.001	36.096	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.056	-0.028	37.410	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.002	-0.010	35.305	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.889	-0.966	31.010	-0.206	-0.206	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.021	-0.001	33.278	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.035	-0.020	34.923	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	MET	0	0.001	-0.005	28.599	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.005	0.001	30.867	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.978	0.998	31.927	0.138	0.138	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.020	-0.007	30.610	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.068	-0.041	25.680	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.881	-0.931	29.186	-0.215	-0.215	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.894	-0.920	31.437	-0.172	-0.172	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.062	-0.030	25.987	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.000	-0.012	24.033	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.012	0.013	28.070	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.062	-0.036	30.288	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.004	0.024	23.967	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.006	0.003	26.716	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.054	0.005	26.232	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.008	0.008	22.508	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.872	-0.930	22.077	-0.324	-0.324	0.000	0.000	0.000	0.000
128	A	128	GLN	0	-0.024	-0.025	21.556	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.013	0.009	21.100	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.044	-0.023	16.733	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.001	-0.014	16.792	-0.093	-0.093	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.017	0.013	17.274	-0.065	-0.065	0.000	0.000	0.000	0.000
133	A	133	HIS	0	0.030	0.025	11.789	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.053	-0.031	12.298	-0.156	-0.156	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.005	-0.002	12.483	-0.164	-0.164	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.836	-0.911	13.295	-0.718	-0.718	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.064	-0.031	8.203	-0.049	-0.049	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.110	-0.049	8.325	-0.302	-0.302	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.014	0.003	9.823	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.022	-0.011	9.505	0.098	0.098	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.044	-0.008	5.460	0.097	0.097	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.111	-0.052	7.388	-0.151	-0.151	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)