FMO DATABASE

FMODB ID: 761JK

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	OptHSide
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	-1116079.025753
FMO2-HF: Nuclear repulsion	1065258.363713
FMO2-HF: Total energy	-50820.662039
FMO2-MP2: Total energy	-50967.476236

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.
-11.68	-9.632	14.7	-7.206	-9.54	-0.05

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 : 0.002 / q_NPA : -0.002

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	0.035	0.034	2.549	-3.315	-0.111	1.977	-1.635	-3.546	-0.003
4	A	63	TRP	0	0.015	-0.001	4.687	0.746	0.889	-0.001	-0.011	-0.130	0.000
5	A	64	GLN	0	0.001	0.003	7.961	-0.246	-0.246	0.000	0.000	0.000	0.000
6	A	65	MET	0	-0.014	-0.020	10.562	-0.022	-0.022	0.000	0.000	0.000	0.000
7	A	66	ASP	-1	-0.810	-0.902	14.105	0.258	0.258	0.000	0.000	0.000	0.000
8	A	67	CYS	0	-0.069	-0.025	17.738	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	68	THR	0	0.046	0.033	21.155	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	69	HIS	0	-0.040	-0.034	23.370	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	70	PHE	0	-0.009	-0.017	27.054	0.009	0.009	0.000	0.000	0.000	0.000
12	A	71	ASP	-1	-0.872	-0.929	29.052	0.107	0.107	0.000	0.000	0.000	0.000
13	A	72	GLY	0	-0.037	-0.024	31.831	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	73	LYS	1	0.887	0.955	29.463	-0.092	-0.092	0.000	0.000	0.000	0.000
15	A	74	ILE	0	0.038	0.016	24.668	0.007	0.007	0.000	0.000	0.000	0.000
16	A	75	ILE	0	-0.017	-0.009	21.659	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	76	LEU	0	-0.003	0.010	17.838	0.010	0.010	0.000	0.000	0.000	0.000
18	A	77	VAL	0	0.005	-0.011	16.012	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	78	GLY	0	0.019	0.003	13.354	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	79	ILE	0	-0.013	-0.001	9.617	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	80	HIS	0	0.000	0.038	3.854	-2.105	-1.571	0.003	-0.307	-0.229	0.002
22	A	81	VAL	0	0.003	-0.020	4.635	-0.137	-0.002	-0.001	-0.009	-0.125	0.000
23	A	82	GLU	-1	-0.891	-0.953	1.995	-5.849	-8.143	12.724	-5.153	-5.276	-0.049
24	A	83	SER	0	-0.058	-0.051	5.046	-0.863	-0.788	-0.001	-0.003	-0.072	0.000
25	A	84	GLY	0	0.003	0.005	7.719	-0.258	-0.258	0.000	0.000	0.000	0.000
26	A	85	TYR	0	-0.056	-0.015	9.955	-0.187	-0.187	0.000	0.000	0.000	0.000
27	A	86	ILE	0	0.009	-0.001	11.571	0.079	0.079	0.000	0.000	0.000	0.000
28	A	87	TRP	0	0.006	0.002	14.345	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	88	ALA	0	0.016	-0.011	15.968	0.015	0.015	0.000	0.000	0.000	0.000
30	A	89	GLN	0	-0.024	-0.002	19.118	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	90	ILE	0	0.012	0.017	22.087	0.004	0.004	0.000	0.000	0.000	0.000
32	A	91	ILE	0	-0.025	-0.013	22.869	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	92	SER	0	-0.022	-0.023	25.946	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	93	GLN	0	0.014	-0.008	28.274	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	94	GLU	-1	-0.820	-0.893	25.298	0.142	0.142	0.000	0.000	0.000	0.000
36	A	95	THR	0	-0.014	-0.010	26.741	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	96	ALA	0	0.078	0.046	24.826	0.007	0.007	0.000	0.000	0.000	0.000
38	A	97	ASP	-1	-0.836	-0.899	24.597	0.022	0.022	0.000	0.000	0.000	0.000
39	A	98	CYS	0	-0.057	-0.017	25.502	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	99	THR	0	0.023	0.004	20.198	0.010	0.010	0.000	0.000	0.000	0.000
41	A	100	VAL	0	0.008	-0.013	20.346	0.008	0.008	0.000	0.000	0.000	0.000
42	A	101	LYS	1	0.945	0.989	20.967	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	102	ALA	0	0.028	0.017	20.800	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	103	VAL	0	0.015	-0.002	15.383	0.011	0.011	0.000	0.000	0.000	0.000
45	A	104	LEU	0	0.002	0.008	16.666	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	105	GLN	0	-0.011	-0.009	17.765	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	106	LEU	0	-0.028	-0.001	12.175	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	107	LEU	0	0.005	-0.029	12.461	0.007	0.007	0.000	0.000	0.000	0.000
49	A	108	SER	0	-0.069	-0.031	13.597	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	109	ALA	0	-0.056	-0.019	14.796	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	110	HIS	0	-0.018	0.007	9.567	0.057	0.057	0.000	0.000	0.000	0.000
52	A	111	ASN	0	-0.011	-0.009	6.081	0.008	0.008	0.000	0.000	0.000	0.000
53	A	112	VAL	0	-0.038	-0.013	6.734	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	113	THR	0	0.018	0.002	4.028	0.121	0.372	-0.001	-0.088	-0.162	0.000
55	A	114	GLU	-1	-0.878	-0.945	5.635	0.301	0.301	0.000	0.000	0.000	0.000
56	A	115	LEU	0	-0.013	0.001	7.418	0.239	0.239	0.000	0.000	0.000	0.000
57	A	116	GLN	0	-0.039	-0.024	7.397	0.004	0.004	0.000	0.000	0.000	0.000
58	A	117	THR	0	0.044	0.008	11.339	0.028	0.028	0.000	0.000	0.000	0.000
59	A	118	ASP	-1	-0.779	-0.889	15.047	0.182	0.182	0.000	0.000	0.000	0.000
60	A	119	ASN	0	-0.060	-0.032	18.378	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	120	GLY	0	0.096	0.057	20.572	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	121	PRO	0	0.021	-0.003	22.565	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	122	ASN	0	-0.013	-0.015	23.500	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	123	PHE	0	0.035	0.022	17.738	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	124	LYS	1	0.883	0.972	18.831	-0.068	-0.068	0.000	0.000	0.000	0.000
66	A	125	ASN	0	-0.052	-0.039	20.664	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	126	GLN	0	0.080	0.028	22.055	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	127	LYS	1	0.812	0.902	23.344	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	128	MET	0	0.027	0.015	17.894	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	129	GLU	-1	-0.918	-0.950	18.555	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	130	GLY	0	0.012	0.009	18.822	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	131	VAL	0	-0.022	-0.015	17.777	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	132	LEU	0	0.014	0.005	13.395	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	133	ASN	0	-0.048	-0.031	15.064	-0.077	-0.077	0.000	0.000	0.000	0.000
75	A	134	TYR	0	-0.063	-0.027	16.958	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	135	MET	0	-0.048	-0.028	14.706	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	136	GLY	0	-0.014	0.014	13.505	-0.048	-0.048	0.000	0.000	0.000	0.000
78	A	137	VAL	0	-0.057	-0.020	9.797	-0.110	-0.110	0.000	0.000	0.000	0.000
79	A	138	LYS	1	0.867	0.934	8.534	0.314	0.314	0.000	0.000	0.000	0.000
80	A	139	HIS	0	0.000	-0.014	10.220	0.026	0.026	0.000	0.000	0.000	0.000
81	A	140	LYN	0	-0.005	0.012	8.896	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	141	PHE	0	0.069	0.010	12.129	0.050	0.050	0.000	0.000	0.000	0.000
83	A	142	GLY	0	0.013	-0.003	15.297	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	143	ILE	0	-0.023	0.000	17.782	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	144	PRO	0	0.035	0.000	19.794	0.036	0.036	0.000	0.000	0.000	0.000
86	A	145	GLY	0	0.109	0.067	19.712	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	146	ASN	0	-0.095	-0.031	15.896	0.040	0.040	0.000	0.000	0.000	0.000
88	A	147	PRO	0	0.030	-0.011	15.606	0.044	0.044	0.000	0.000	0.000	0.000
89	A	148	GLN	0	-0.053	-0.018	11.393	0.049	0.049	0.000	0.000	0.000	0.000
90	A	149	SER	0	-0.034	-0.033	11.357	0.131	0.131	0.000	0.000	0.000	0.000
91	A	150	GLN	0	0.006	-0.011	13.001	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	151	ALA	0	0.037	0.036	13.599	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	152	LEU	0	0.004	0.009	9.201	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	153	VAL	0	0.001	-0.011	13.345	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	154	GLU	-1	-0.916	-0.939	14.868	0.268	0.268	0.000	0.000	0.000	0.000
96	A	155	ASN	0	-0.029	-0.035	16.924	-0.080	-0.080	0.000	0.000	0.000	0.000
97	A	156	VAL	0	0.008	0.016	14.255	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	157	ASN	0	0.011	0.001	17.519	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	158	HIS	0	-0.007	-0.002	20.272	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	159	THR	0	-0.022	-0.019	20.313	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	160	LEU	0	-0.018	-0.010	20.010	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	161	LYS	1	0.880	0.934	22.188	-0.224	-0.224	0.000	0.000	0.000	0.000
103	A	162	VAL	0	0.040	0.029	25.364	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	163	TRP	0	-0.011	-0.006	22.634	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	164	ILE	0	-0.008	-0.009	24.510	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	165	GLN	0	-0.019	-0.019	27.795	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	166	LYS	1	0.812	0.905	29.399	-0.137	-0.137	0.000	0.000	0.000	0.000
108	A	167	PHE	0	-0.003	-0.021	26.172	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	168	LEU	0	-0.002	0.015	31.138	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	169	PRO	0	-0.049	-0.022	33.201	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	170	GLU	-1	-0.864	-0.904	32.968	0.109	0.109	0.000	0.000	0.000	0.000
112	A	171	THR	0	-0.063	-0.037	30.943	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	172	THR	0	0.026	0.010	34.393	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	173	SER	0	0.014	-0.001	32.402	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	174	LEU	0	0.055	0.033	28.864	0.004	0.004	0.000	0.000	0.000	0.000
116	A	175	ASP	-1	-0.876	-0.940	26.972	0.131	0.131	0.000	0.000	0.000	0.000
117	A	176	ASN	0	-0.007	-0.009	27.436	0.011	0.011	0.000	0.000	0.000	0.000
118	A	177	ALA	0	0.010	0.013	28.347	0.008	0.008	0.000	0.000	0.000	0.000
119	A	178	LEU	0	0.002	-0.002	22.222	0.015	0.015	0.000	0.000	0.000	0.000
120	A	179	SER	0	0.001	0.002	23.651	0.021	0.021	0.000	0.000	0.000	0.000
121	A	180	LEU	0	-0.013	-0.001	23.640	0.013	0.013	0.000	0.000	0.000	0.000
122	A	181	ALA	0	-0.014	-0.006	23.789	0.011	0.011	0.000	0.000	0.000	0.000
123	A	182	VAL	0	0.043	0.016	18.280	0.023	0.023	0.000	0.000	0.000	0.000
124	A	183	HIS	0	-0.002	0.000	19.608	0.038	0.038	0.000	0.000	0.000	0.000
125	A	184	SER	0	-0.062	-0.054	20.950	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	185	LEU	0	-0.011	0.007	17.692	0.001	0.001	0.000	0.000	0.000	0.000
127	A	186	ASN	0	-0.034	-0.007	15.122	0.087	0.087	0.000	0.000	0.000	0.000
128	A	187	LYS	1	0.857	0.952	17.339	-0.199	-0.199	0.000	0.000	0.000	0.000
129	A	188	LYS	1	0.962	0.985	13.901	-0.251	-0.251	0.000	0.000	0.000	0.000

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