FMO DATABASE

FMODB ID: MNQMZ

Calculation Name: 4MQ3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MQ3

Chain ID: A

ChEMBL ID:

UniProt ID: P16088

Base Structure: X-ray

Registration Date: 2023-09-23

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	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1114806.305183
FMO2-HF: Nuclear repulsion	1063986.253568
FMO2-HF: Total energy	-50820.051615
FMO2-MP2: Total energy	-50966.884795

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:60:MET)

Summations of interaction energy for fragment #1(A:60: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.
-9.628	-33.525	56.336	-20.527	-11.909	-0.088

Interaction energy analysis for fragmet #1(A:60:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.027

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	62	ILE	0	0.039	0.040	2.356	-3.167	0.272	0.780	-1.582	-2.637	-0.001
4	A	63	TRP	0	0.008	-0.005	4.452	0.238	0.359	-0.001	-0.012	-0.108	0.000
5	A	64	GLN	0	-0.002	0.006	7.922	-0.120	-0.120	0.000	0.000	0.000	0.000
6	A	65	MET	0	-0.020	-0.025	10.526	0.003	0.003	0.000	0.000	0.000	0.000
7	A	66	ASP	-1	-0.797	-0.892	14.066	0.151	0.151	0.000	0.000	0.000	0.000
8	A	67	CYS	0	-0.078	-0.036	17.702	0.007	0.007	0.000	0.000	0.000	0.000
9	A	68	THR	0	0.014	0.015	21.149	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	69	HIS	0	-0.031	-0.018	23.448	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	70	PHE	0	-0.012	-0.025	27.147	0.002	0.002	0.000	0.000	0.000	0.000
12	A	71	ASP	-1	-0.891	-0.934	29.220	0.076	0.076	0.000	0.000	0.000	0.000
13	A	72	GLY	0	-0.033	-0.025	31.940	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	73	LYS	1	0.892	0.954	29.516	-0.078	-0.078	0.000	0.000	0.000	0.000
15	A	74	ILE	0	0.043	0.020	24.703	0.002	0.002	0.000	0.000	0.000	0.000
16	A	75	ILE	0	-0.011	-0.005	21.685	0.000	0.000	0.000	0.000	0.000	0.000
17	A	76	LEU	0	-0.007	0.008	17.800	0.000	0.000	0.000	0.000	0.000	0.000
18	A	77	VAL	0	0.002	-0.011	16.116	0.007	0.007	0.000	0.000	0.000	0.000
19	A	78	GLY	0	0.018	0.002	13.476	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	79	ILE	0	-0.014	-0.003	10.001	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	80	HIS	0	0.030	0.062	3.669	-1.822	-1.409	0.003	-0.195	-0.220	0.001
22	A	81	VAL	0	0.012	-0.015	4.944	-0.085	-0.085	0.000	0.000	0.000	0.000
23	A	82	GLU	-1	-0.873	-0.933	1.658	-5.113	-33.270	55.556	-18.676	-8.723	-0.088
24	A	83	SER	0	-0.062	-0.061	4.688	-0.140	-0.051	-0.001	-0.009	-0.078	0.000
25	A	84	GLY	0	0.001	0.002	7.291	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	85	TYR	0	-0.064	-0.018	9.339	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	86	ILE	0	0.017	0.006	11.206	0.041	0.041	0.000	0.000	0.000	0.000
28	A	87	TRP	0	-0.004	-0.003	13.999	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	88	ALA	0	0.024	-0.012	15.674	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	89	GLN	0	-0.005	0.014	19.087	0.004	0.004	0.000	0.000	0.000	0.000
31	A	90	ILE	0	0.006	0.011	22.085	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	91	ILE	0	-0.029	-0.020	22.854	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	92	SER	0	-0.032	-0.028	25.955	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	93	GLN	0	0.017	-0.004	28.186	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	94	GLU	-1	-0.851	-0.920	25.296	0.102	0.102	0.000	0.000	0.000	0.000
36	A	95	THR	0	-0.008	-0.008	26.664	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	96	ALA	0	0.081	0.042	24.545	0.007	0.007	0.000	0.000	0.000	0.000
38	A	97	ASP	-1	-0.844	-0.898	24.318	0.062	0.062	0.000	0.000	0.000	0.000
39	A	98	CYS	0	-0.084	-0.033	25.349	0.004	0.004	0.000	0.000	0.000	0.000
40	A	99	THR	0	0.025	0.013	20.047	0.012	0.012	0.000	0.000	0.000	0.000
41	A	100	VAL	0	0.006	-0.010	20.174	0.014	0.014	0.000	0.000	0.000	0.000
42	A	101	LYS	1	0.944	0.988	20.723	-0.084	-0.084	0.000	0.000	0.000	0.000
43	A	102	ALA	0	0.031	0.022	20.678	0.008	0.008	0.000	0.000	0.000	0.000
44	A	103	VAL	0	0.016	-0.001	15.211	0.022	0.022	0.000	0.000	0.000	0.000
45	A	104	LEU	0	0.002	0.010	16.487	0.021	0.021	0.000	0.000	0.000	0.000
46	A	105	GLN	0	-0.012	-0.021	17.836	0.004	0.004	0.000	0.000	0.000	0.000
47	A	106	LEU	0	-0.023	0.008	12.002	0.017	0.017	0.000	0.000	0.000	0.000
48	A	107	LEU	0	-0.007	-0.033	12.472	0.055	0.055	0.000	0.000	0.000	0.000
49	A	108	SER	0	-0.065	-0.019	13.869	0.006	0.006	0.000	0.000	0.000	0.000
50	A	109	ALA	0	-0.060	-0.025	15.232	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	110	HIS	0	-0.025	0.002	9.865	0.132	0.132	0.000	0.000	0.000	0.000
52	A	111	ASN	0	-0.015	-0.010	7.598	-0.334	-0.334	0.000	0.000	0.000	0.000
53	A	112	VAL	0	-0.034	-0.011	7.119	0.404	0.404	0.000	0.000	0.000	0.000
54	A	113	THR	0	0.020	0.003	4.462	0.016	0.214	-0.001	-0.053	-0.143	0.000
55	A	114	GLU	-1	-0.880	-0.938	5.958	0.043	0.043	0.000	0.000	0.000	0.000
56	A	115	LEU	0	-0.005	0.002	7.444	0.128	0.128	0.000	0.000	0.000	0.000
57	A	116	GLN	0	-0.052	-0.033	7.559	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	117	THR	0	0.040	0.001	11.085	0.017	0.017	0.000	0.000	0.000	0.000
59	A	118	ASP	-1	-0.763	-0.864	14.793	0.117	0.117	0.000	0.000	0.000	0.000
60	A	119	ASN	0	-0.052	-0.036	18.150	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	120	GLY	0	0.058	0.031	20.583	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	121	PRO	0	0.027	0.000	22.448	0.001	0.001	0.000	0.000	0.000	0.000
63	A	122	ASN	0	-0.002	-0.014	23.164	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	123	PHE	0	0.047	0.029	17.196	0.005	0.005	0.000	0.000	0.000	0.000
65	A	124	LYS	1	0.903	0.979	18.788	-0.042	-0.042	0.000	0.000	0.000	0.000
66	A	125	ASN	0	-0.043	-0.028	20.762	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	126	GLN	0	0.090	0.028	22.322	0.002	0.002	0.000	0.000	0.000	0.000
68	A	127	LYS	1	0.843	0.912	23.707	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	128	MET	0	0.020	0.011	17.947	0.002	0.002	0.000	0.000	0.000	0.000
70	A	129	GLU	-1	-0.943	-0.961	18.845	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	130	GLY	0	-0.001	0.000	19.341	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	131	VAL	0	-0.026	-0.017	17.725	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	132	LEU	0	0.020	0.005	13.700	0.006	0.006	0.000	0.000	0.000	0.000
74	A	133	ASN	0	-0.018	-0.011	15.586	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	134	TYR	0	-0.077	-0.033	17.467	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	135	MET	0	-0.043	-0.028	14.725	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	136	GLY	0	-0.018	0.012	13.671	0.009	0.009	0.000	0.000	0.000	0.000
78	A	137	VAL	0	-0.055	-0.018	10.035	-0.060	-0.060	0.000	0.000	0.000	0.000
79	A	138	LYS	1	0.905	0.965	9.178	0.218	0.218	0.000	0.000	0.000	0.000
80	A	139	HIS	0	0.000	-0.019	10.715	0.023	0.023	0.000	0.000	0.000	0.000
81	A	140	LYN	0	-0.029	-0.017	9.725	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	141	PHE	0	0.037	-0.002	12.790	0.032	0.032	0.000	0.000	0.000	0.000
83	A	142	GLY	0	0.017	0.002	15.666	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	143	ILE	0	-0.038	-0.009	18.363	0.002	0.002	0.000	0.000	0.000	0.000
85	A	144	PRO	0	0.032	0.003	19.718	0.018	0.018	0.000	0.000	0.000	0.000
86	A	145	GLY	0	0.115	0.067	19.685	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	146	ASN	0	-0.079	-0.025	16.341	0.017	0.017	0.000	0.000	0.000	0.000
88	A	147	PRO	0	0.032	-0.014	15.916	0.026	0.026	0.000	0.000	0.000	0.000
89	A	148	GLN	0	-0.051	-0.016	11.918	0.031	0.031	0.000	0.000	0.000	0.000
90	A	149	SER	0	-0.043	-0.037	11.751	0.082	0.082	0.000	0.000	0.000	0.000
91	A	150	GLN	0	0.008	-0.006	12.941	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	151	ALA	0	0.029	0.028	13.980	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	152	LEU	0	-0.013	-0.002	9.478	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	153	VAL	0	-0.003	-0.013	13.559	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	154	GLU	-1	-0.918	-0.937	15.033	0.142	0.142	0.000	0.000	0.000	0.000
96	A	155	ASN	0	0.026	-0.008	17.262	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	156	VAL	0	-0.009	0.008	14.551	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	157	ASN	0	0.026	0.003	17.840	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	158	HIS	0	-0.016	-0.002	20.511	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	159	THR	0	-0.025	-0.018	20.621	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	160	LEU	0	-0.013	-0.007	20.235	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	161	LYS	1	0.919	0.966	22.396	-0.133	-0.133	0.000	0.000	0.000	0.000
103	A	162	VAL	0	0.032	0.029	25.710	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	163	TRP	0	-0.004	-0.003	22.489	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	164	ILE	0	-0.003	-0.006	24.777	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	165	GLN	0	-0.030	-0.027	27.772	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	166	LYS	1	0.820	0.915	29.163	-0.089	-0.089	0.000	0.000	0.000	0.000
108	A	167	PHE	0	0.006	-0.021	25.810	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	168	LEU	0	0.000	0.008	30.785	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	169	PRO	0	-0.048	-0.019	33.008	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	170	GLU	-1	-0.874	-0.906	32.460	0.076	0.076	0.000	0.000	0.000	0.000
112	A	171	THR	0	-0.066	-0.030	30.334	0.002	0.002	0.000	0.000	0.000	0.000
113	A	172	THR	0	0.017	-0.003	33.841	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	173	SER	0	0.024	0.007	31.962	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	174	LEU	0	0.049	0.030	28.896	0.003	0.003	0.000	0.000	0.000	0.000
116	A	175	ASP	-1	-0.865	-0.939	26.523	0.131	0.131	0.000	0.000	0.000	0.000
117	A	176	ASN	0	-0.015	-0.013	27.013	0.012	0.012	0.000	0.000	0.000	0.000
118	A	177	ALA	0	-0.002	0.009	27.807	0.004	0.004	0.000	0.000	0.000	0.000
119	A	178	LEU	0	0.001	-0.002	22.248	0.005	0.005	0.000	0.000	0.000	0.000
120	A	179	SER	0	0.004	0.005	23.147	0.015	0.015	0.000	0.000	0.000	0.000
121	A	180	LEU	0	-0.007	-0.001	23.081	0.009	0.009	0.000	0.000	0.000	0.000
122	A	181	ALA	0	-0.017	-0.010	23.604	0.003	0.003	0.000	0.000	0.000	0.000
123	A	182	VAL	0	0.039	0.015	17.732	0.007	0.007	0.000	0.000	0.000	0.000
124	A	183	HIS	0	-0.016	-0.004	18.963	0.020	0.020	0.000	0.000	0.000	0.000
125	A	184	SER	0	-0.081	-0.059	20.415	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	185	LEU	0	-0.032	-0.011	17.389	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	186	ASN	0	0.009	0.015	14.767	0.025	0.025	0.000	0.000	0.000	0.000
128	A	187	LYS	1	0.900	0.972	16.807	-0.119	-0.119	0.000	0.000	0.000	0.000
129	A	188	LYS	1	0.954	0.980	14.042	-0.211	-0.211	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:60:MET)