FMO DATABASE

FMODB ID: K9263

Calculation Name: 4QMF-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QMF

Chain ID: D

ChEMBL ID:

UniProt ID: P40546

Base Structure: X-ray

Registration Date: 2023-06-22

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	174
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1814488.171867
FMO2-HF: Nuclear repulsion	1743832.409695
FMO2-HF: Total energy	-70655.762171
FMO2-MP2: Total energy	-70858.770064

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(D:38:GLU)

Summations of interaction energy for fragment #1(D:38:GLU)

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.
-233.438	-235.123	30.461	-14.71	-14.065	0.102

Interaction energy analysis for fragmet #1(D:38:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.878 / q_NPA : -0.916

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	D	40	SER	0	0.019	-0.016	3.544	1.625	3.326	0.000	-0.774	-0.928	0.003
4	D	41	PHE	0	-0.035	-0.011	5.991	-3.046	-3.046	0.000	0.000	0.000	0.000
5	D	42	MET	0	0.003	0.019	9.624	0.081	0.081	0.000	0.000	0.000	0.000
6	D	43	THR	0	-0.023	-0.020	12.408	-1.053	-1.053	0.000	0.000	0.000	0.000
7	D	44	LEU	0	0.052	0.036	16.076	0.032	0.032	0.000	0.000	0.000	0.000
8	D	45	PHE	0	-0.051	-0.032	18.494	-0.458	-0.458	0.000	0.000	0.000	0.000
9	D	46	PRO	0	-0.001	0.012	21.712	-0.208	-0.208	0.000	0.000	0.000	0.000
10	D	47	LYS	1	1.023	0.983	25.162	-11.084	-11.084	0.000	0.000	0.000	0.000
11	D	48	TYR	0	-0.043	-0.029	26.937	0.139	0.139	0.000	0.000	0.000	0.000
12	D	49	ARG	1	0.855	0.932	23.458	-12.255	-12.255	0.000	0.000	0.000	0.000
13	D	50	GLU	-1	-0.793	-0.868	23.447	11.737	11.737	0.000	0.000	0.000	0.000
14	D	51	SER	0	0.002	0.005	24.198	0.394	0.394	0.000	0.000	0.000	0.000
15	D	52	TYR	0	0.080	0.036	24.056	0.288	0.288	0.000	0.000	0.000	0.000
16	D	53	LEU	0	0.022	0.002	20.059	0.142	0.142	0.000	0.000	0.000	0.000
17	D	54	LYS	1	0.879	0.918	21.733	-11.319	-11.319	0.000	0.000	0.000	0.000
18	D	55	THR	0	-0.066	-0.023	22.992	0.020	0.020	0.000	0.000	0.000	0.000
19	D	56	ILE	0	0.011	0.011	21.503	-0.038	-0.038	0.000	0.000	0.000	0.000
20	D	57	TRP	0	0.029	0.004	13.461	-0.008	-0.008	0.000	0.000	0.000	0.000
21	D	58	ASN	0	0.022	-0.005	18.095	1.295	1.295	0.000	0.000	0.000	0.000
22	D	59	ASP	-1	-0.863	-0.907	19.297	13.860	13.860	0.000	0.000	0.000	0.000
23	D	60	VAL	0	-0.045	-0.019	15.023	0.554	0.554	0.000	0.000	0.000	0.000
24	D	61	THR	0	0.035	0.004	13.947	1.204	1.204	0.000	0.000	0.000	0.000
25	D	62	ARG	1	0.950	0.986	14.606	-13.760	-13.760	0.000	0.000	0.000	0.000
26	D	63	ALA	0	-0.093	-0.065	16.637	0.343	0.343	0.000	0.000	0.000	0.000
27	D	64	LEU	0	-0.011	-0.026	10.971	0.085	0.085	0.000	0.000	0.000	0.000
28	D	65	ASP	-1	-0.843	-0.918	12.198	25.423	25.423	0.000	0.000	0.000	0.000
29	D	66	LYS	1	0.850	0.937	13.424	-16.095	-16.095	0.000	0.000	0.000	0.000
30	D	67	HIS	0	-0.005	-0.001	11.187	0.032	0.032	0.000	0.000	0.000	0.000
31	D	68	ASN	0	-0.056	-0.029	8.665	1.931	1.931	0.000	0.000	0.000	0.000
32	D	69	ILE	0	-0.015	0.000	7.227	6.233	6.233	0.000	0.000	0.000	0.000
33	D	70	ALA	0	0.020	0.022	6.293	-3.646	-3.646	0.000	0.000	0.000	0.000
34	D	71	CYS	0	-0.051	-0.030	8.042	-0.503	-0.503	0.000	0.000	0.000	0.000
35	D	72	VAL	0	0.008	0.002	10.196	-0.720	-0.720	0.000	0.000	0.000	0.000
36	D	73	LEU	0	-0.030	-0.014	12.453	-0.234	-0.234	0.000	0.000	0.000	0.000
37	D	74	ASP	-1	-0.792	-0.880	15.354	15.583	15.583	0.000	0.000	0.000	0.000
38	D	75	LEU	0	-0.025	-0.037	17.081	-0.637	-0.637	0.000	0.000	0.000	0.000
39	D	76	VAL	0	-0.046	-0.015	19.972	-0.766	-0.766	0.000	0.000	0.000	0.000
40	D	77	GLU	-1	-0.880	-0.916	15.742	16.629	16.629	0.000	0.000	0.000	0.000
41	D	78	GLY	0	-0.047	-0.006	19.796	-0.403	-0.403	0.000	0.000	0.000	0.000
42	D	79	SER	0	-0.054	-0.075	15.647	0.047	0.047	0.000	0.000	0.000	0.000
43	D	80	MET	0	-0.062	-0.017	14.694	0.022	0.022	0.000	0.000	0.000	0.000
44	D	81	THR	0	0.014	0.001	8.549	0.109	0.109	0.000	0.000	0.000	0.000
45	D	82	VAL	0	-0.014	-0.006	8.648	0.020	0.020	0.000	0.000	0.000	0.000
46	D	83	LYS	1	0.958	0.965	3.363	-37.618	-37.302	0.012	-0.071	-0.256	0.000
47	D	84	THR	0	0.003	-0.023	1.586	-32.742	-40.015	23.950	-10.896	-5.781	0.077
48	D	85	THR	0	-0.032	-0.020	2.526	-5.652	-2.798	5.305	-3.465	-4.694	0.013
49	D	86	ARG	1	1.011	1.000	3.082	-42.751	-42.182	1.194	0.556	-2.319	0.009
50	D	87	LYS	1	0.957	0.972	4.432	-37.363	-37.249	0.001	-0.058	-0.056	0.000
51	D	88	THR	0	-0.021	0.009	4.809	-1.060	-1.026	-0.001	-0.002	-0.031	0.000
52	D	89	TYR	0	0.010	0.010	7.009	0.970	0.970	0.000	0.000	0.000	0.000
53	D	90	ASP	-1	-0.789	-0.907	10.066	25.746	25.746	0.000	0.000	0.000	0.000
54	D	91	PRO	0	-0.009	-0.012	6.080	0.239	0.239	0.000	0.000	0.000	0.000
55	D	92	ALA	0	0.030	0.026	7.691	0.008	0.008	0.000	0.000	0.000	0.000
56	D	93	ILE	0	0.020	0.017	9.836	-1.337	-1.337	0.000	0.000	0.000	0.000
57	D	94	ILE	0	0.010	0.000	6.513	-1.886	-1.886	0.000	0.000	0.000	0.000
58	D	95	LEU	0	-0.032	-0.015	9.506	-2.053	-2.053	0.000	0.000	0.000	0.000
59	D	96	LYS	1	0.880	0.954	12.517	-17.952	-17.952	0.000	0.000	0.000	0.000
60	D	97	ALA	0	-0.002	-0.003	10.329	-1.369	-1.369	0.000	0.000	0.000	0.000
61	D	98	ARG	1	0.854	0.923	11.479	-20.187	-20.187	0.000	0.000	0.000	0.000
62	D	99	ASP	-1	-0.888	-0.944	12.881	16.120	16.120	0.000	0.000	0.000	0.000
63	D	100	LEU	0	0.018	0.016	15.046	-1.130	-1.130	0.000	0.000	0.000	0.000
64	D	101	ILE	0	0.064	0.021	12.343	-1.284	-1.284	0.000	0.000	0.000	0.000
65	D	102	LYS	1	0.975	1.001	16.385	-16.006	-16.006	0.000	0.000	0.000	0.000
66	D	103	LEU	0	-0.015	-0.028	18.341	-1.018	-1.018	0.000	0.000	0.000	0.000
67	D	104	LEU	0	-0.020	-0.002	17.592	-0.819	-0.819	0.000	0.000	0.000	0.000
68	D	105	ALA	0	0.024	0.022	19.461	-0.658	-0.658	0.000	0.000	0.000	0.000
69	D	106	ARG	1	0.776	0.880	21.376	-12.359	-12.359	0.000	0.000	0.000	0.000
70	D	107	SER	0	-0.037	-0.042	24.525	-0.295	-0.295	0.000	0.000	0.000	0.000
71	D	108	VAL	0	0.032	0.025	23.611	-0.486	-0.486	0.000	0.000	0.000	0.000
72	D	109	PRO	0	-0.020	-0.011	24.122	0.476	0.476	0.000	0.000	0.000	0.000
73	D	110	PHE	0	0.124	0.048	19.135	0.103	0.103	0.000	0.000	0.000	0.000
74	D	111	PRO	0	0.026	0.012	22.976	0.365	0.365	0.000	0.000	0.000	0.000
75	D	112	GLN	0	0.019	0.016	25.349	-0.226	-0.226	0.000	0.000	0.000	0.000
76	D	113	ALA	0	-0.017	-0.012	20.938	0.165	0.165	0.000	0.000	0.000	0.000
77	D	114	VAL	0	0.033	0.002	18.769	0.541	0.541	0.000	0.000	0.000	0.000
78	D	115	LYS	1	0.901	0.955	20.238	-11.005	-11.005	0.000	0.000	0.000	0.000
79	D	116	ILE	0	-0.038	-0.015	17.490	-0.074	-0.074	0.000	0.000	0.000	0.000
80	D	117	LEU	0	-0.033	-0.026	14.751	0.487	0.487	0.000	0.000	0.000	0.000
81	D	118	GLN	0	-0.054	-0.017	17.936	0.280	0.280	0.000	0.000	0.000	0.000
82	D	119	ASP	-1	-0.877	-0.947	19.578	16.468	16.468	0.000	0.000	0.000	0.000
83	D	120	ASP	-1	-0.902	-0.951	20.720	12.651	12.651	0.000	0.000	0.000	0.000
84	D	121	MET	0	-0.069	-0.010	22.524	-0.617	-0.617	0.000	0.000	0.000	0.000
85	D	122	ALA	0	0.029	0.021	21.901	0.780	0.780	0.000	0.000	0.000	0.000
86	D	123	CYS	0	-0.022	-0.023	20.213	-0.396	-0.396	0.000	0.000	0.000	0.000
87	D	124	ASP	-1	-0.806	-0.907	23.169	11.951	11.951	0.000	0.000	0.000	0.000
88	D	125	VAL	0	-0.046	-0.006	22.103	-0.357	-0.357	0.000	0.000	0.000	0.000
89	D	126	ILE	0	0.015	0.008	24.701	0.059	0.059	0.000	0.000	0.000	0.000
90	D	127	LYS	1	0.940	0.964	23.281	-12.488	-12.488	0.000	0.000	0.000	0.000
91	D	128	ILE	0	0.018	-0.010	28.778	-0.202	-0.202	0.000	0.000	0.000	0.000
92	D	129	GLY	0	-0.023	-0.014	31.501	-0.278	-0.278	0.000	0.000	0.000	0.000
93	D	130	ASN	0	-0.024	-0.009	30.910	-0.115	-0.115	0.000	0.000	0.000	0.000
94	D	131	PHE	0	0.052	0.037	33.096	-0.088	-0.088	0.000	0.000	0.000	0.000
95	D	132	VAL	0	-0.076	-0.047	36.847	-0.277	-0.277	0.000	0.000	0.000	0.000
96	D	133	THR	0	0.075	0.048	38.441	0.110	0.110	0.000	0.000	0.000	0.000
97	D	134	ASN	0	0.013	-0.002	40.459	0.061	0.061	0.000	0.000	0.000	0.000
98	D	135	LYS	1	1.034	1.022	36.579	-8.048	-8.048	0.000	0.000	0.000	0.000
99	D	136	GLU	-1	-0.799	-0.909	40.953	6.723	6.723	0.000	0.000	0.000	0.000
100	D	137	ARG	1	0.968	0.991	43.445	-6.758	-6.758	0.000	0.000	0.000	0.000
101	D	138	PHE	0	0.017	0.004	34.245	-0.001	-0.001	0.000	0.000	0.000	0.000
102	D	139	VAL	0	0.008	0.011	39.593	0.119	0.119	0.000	0.000	0.000	0.000
103	D	140	LYS	1	0.888	0.934	40.937	-6.654	-6.654	0.000	0.000	0.000	0.000
104	D	141	ARG	1	0.832	0.918	40.663	-7.341	-7.341	0.000	0.000	0.000	0.000
105	D	142	ARG	1	0.946	0.977	34.725	-8.497	-8.497	0.000	0.000	0.000	0.000
106	D	143	GLN	0	0.012	0.006	38.831	0.051	0.051	0.000	0.000	0.000	0.000
107	D	144	ARG	1	0.918	0.972	41.450	-6.901	-6.901	0.000	0.000	0.000	0.000
108	D	145	LEU	0	0.034	0.014	35.092	-0.032	-0.032	0.000	0.000	0.000	0.000
109	D	146	VAL	0	-0.052	-0.019	37.819	0.072	0.072	0.000	0.000	0.000	0.000
110	D	147	GLY	0	0.028	0.007	39.503	-0.070	-0.070	0.000	0.000	0.000	0.000
111	D	148	PRO	0	0.020	0.001	43.085	0.078	0.078	0.000	0.000	0.000	0.000
112	D	149	ASN	0	0.058	0.019	44.042	0.092	0.092	0.000	0.000	0.000	0.000
113	D	150	GLY	0	0.003	0.001	40.419	0.123	0.123	0.000	0.000	0.000	0.000
114	D	151	ASN	0	-0.023	-0.008	40.552	0.252	0.252	0.000	0.000	0.000	0.000
115	D	152	THR	0	0.043	0.020	41.350	0.022	0.022	0.000	0.000	0.000	0.000
116	D	153	LEU	0	-0.008	0.019	34.602	0.090	0.090	0.000	0.000	0.000	0.000
117	D	154	LYS	1	0.970	0.983	37.868	-7.654	-7.654	0.000	0.000	0.000	0.000
118	D	155	ALA	0	-0.002	-0.002	39.102	0.079	0.079	0.000	0.000	0.000	0.000
119	D	156	LEU	0	0.015	-0.010	35.883	0.061	0.061	0.000	0.000	0.000	0.000
120	D	157	GLU	-1	-0.849	-0.921	33.505	9.290	9.290	0.000	0.000	0.000	0.000
121	D	158	LEU	0	-0.038	-0.015	36.021	0.143	0.143	0.000	0.000	0.000	0.000
122	D	159	LEU	0	-0.068	-0.032	38.700	-0.092	-0.092	0.000	0.000	0.000	0.000
123	D	160	THR	0	-0.037	-0.021	34.149	0.121	0.121	0.000	0.000	0.000	0.000
124	D	161	LYS	1	0.906	0.957	33.903	-8.562	-8.562	0.000	0.000	0.000	0.000
125	D	162	CYS	0	-0.052	-0.011	30.527	0.419	0.419	0.000	0.000	0.000	0.000
126	D	163	TYR	0	0.058	0.034	27.569	-0.109	-0.109	0.000	0.000	0.000	0.000
127	D	164	ILE	0	-0.032	-0.037	29.557	0.296	0.296	0.000	0.000	0.000	0.000
128	D	165	LEU	0	0.012	0.019	27.969	-0.256	-0.256	0.000	0.000	0.000	0.000
129	D	166	VAL	0	-0.011	-0.008	30.014	0.199	0.199	0.000	0.000	0.000	0.000
130	D	167	GLN	0	0.084	0.041	29.037	0.119	0.119	0.000	0.000	0.000	0.000
131	D	168	GLY	0	0.017	0.021	29.929	0.242	0.242	0.000	0.000	0.000	0.000
132	D	169	ASN	0	0.024	0.001	29.820	-0.485	-0.485	0.000	0.000	0.000	0.000
133	D	170	THR	0	-0.024	0.001	25.716	0.247	0.247	0.000	0.000	0.000	0.000
134	D	171	VAL	0	0.010	0.003	28.955	-0.246	-0.246	0.000	0.000	0.000	0.000
135	D	172	SER	0	-0.009	0.007	25.450	0.296	0.296	0.000	0.000	0.000	0.000
136	D	173	ALA	0	0.012	0.012	26.488	-0.343	-0.343	0.000	0.000	0.000	0.000
137	D	174	MET	0	-0.036	-0.024	23.848	0.609	0.609	0.000	0.000	0.000	0.000
138	D	175	GLY	0	0.061	0.034	26.212	-0.481	-0.481	0.000	0.000	0.000	0.000
139	D	176	PRO	0	0.094	0.041	26.611	0.404	0.404	0.000	0.000	0.000	0.000
140	D	177	PHE	0	0.103	0.041	26.334	-0.250	-0.250	0.000	0.000	0.000	0.000
141	D	178	LYS	1	0.947	0.963	28.328	-9.313	-9.313	0.000	0.000	0.000	0.000
142	D	179	GLY	0	0.102	0.054	32.027	-0.188	-0.188	0.000	0.000	0.000	0.000
143	D	180	LEU	0	0.023	0.014	25.825	-0.201	-0.201	0.000	0.000	0.000	0.000
144	D	181	LYS	1	0.875	0.952	29.407	-10.300	-10.300	0.000	0.000	0.000	0.000
145	D	182	GLU	-1	-0.902	-0.959	31.682	8.374	8.374	0.000	0.000	0.000	0.000
146	D	183	VAL	0	0.042	0.023	31.520	-0.221	-0.221	0.000	0.000	0.000	0.000
147	D	184	ARG	1	0.809	0.888	26.585	-11.053	-11.053	0.000	0.000	0.000	0.000
148	D	185	ARG	1	0.948	0.976	32.307	-8.919	-8.919	0.000	0.000	0.000	0.000
149	D	186	VAL	0	0.021	0.019	35.699	-0.201	-0.201	0.000	0.000	0.000	0.000
150	D	187	VAL	0	-0.013	-0.013	32.654	-0.208	-0.208	0.000	0.000	0.000	0.000
151	D	188	GLU	-1	-0.854	-0.936	31.341	9.591	9.591	0.000	0.000	0.000	0.000
152	D	189	ASP	-1	-0.799	-0.886	35.610	7.904	7.904	0.000	0.000	0.000	0.000
153	D	190	CYS	0	-0.026	0.011	38.605	-0.260	-0.260	0.000	0.000	0.000	0.000
154	D	191	MET	0	-0.078	-0.038	35.474	-0.184	-0.184	0.000	0.000	0.000	0.000
155	D	192	LYS	1	0.845	0.927	36.458	-8.468	-8.468	0.000	0.000	0.000	0.000
156	D	193	ASN	0	-0.060	-0.031	41.020	-0.138	-0.138	0.000	0.000	0.000	0.000
157	D	194	ILE	0	0.075	0.051	42.175	-0.200	-0.200	0.000	0.000	0.000	0.000
158	D	195	HIS	0	0.013	-0.002	43.119	0.224	0.224	0.000	0.000	0.000	0.000
159	D	196	PRO	0	0.069	0.017	41.304	-0.028	-0.028	0.000	0.000	0.000	0.000
160	D	197	ILE	0	-0.004	0.001	43.272	0.049	0.049	0.000	0.000	0.000	0.000
161	D	198	TYR	0	0.020	0.001	46.006	-0.017	-0.017	0.000	0.000	0.000	0.000
162	D	199	HIS	0	0.027	0.002	40.517	-0.050	-0.050	0.000	0.000	0.000	0.000
163	D	200	ILE	0	-0.014	-0.001	42.069	0.053	0.053	0.000	0.000	0.000	0.000
164	D	201	LYS	1	0.965	0.978	43.773	-6.235	-6.235	0.000	0.000	0.000	0.000
165	D	202	GLU	-1	-0.824	-0.892	42.509	7.508	7.508	0.000	0.000	0.000	0.000
166	D	203	LEU	0	0.026	0.000	39.021	0.025	0.025	0.000	0.000	0.000	0.000
167	D	204	MET	0	-0.029	-0.006	42.870	0.106	0.106	0.000	0.000	0.000	0.000
168	D	205	ILE	0	0.025	0.005	45.619	-0.031	-0.031	0.000	0.000	0.000	0.000
169	D	206	LYS	1	0.806	0.896	39.850	-7.857	-7.857	0.000	0.000	0.000	0.000
170	D	207	ARG	1	0.868	0.941	41.071	-7.437	-7.437	0.000	0.000	0.000	0.000
171	D	208	GLU	-1	-0.835	-0.918	44.097	6.813	6.813	0.000	0.000	0.000	0.000
172	D	209	LEU	0	-0.004	0.004	46.649	-0.081	-0.081	0.000	0.000	0.000	0.000
173	D	210	ALA	0	-0.079	-0.014	43.074	-0.012	-0.012	0.000	0.000	0.000	0.000
174	D	211	LYS	1	0.800	0.892	45.005	-6.877	-6.877	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:38:GLU)