FMO DATABASE

FMODB ID: QYN3Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1812882.647722
FMO2-HF: Nuclear repulsion	1742227.994282
FMO2-HF: Total energy	-70654.653441
FMO2-MP2: Total energy	-70857.667393

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.
-202.207	-196.083	9.783	-6.36	-9.547	0.008

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 : -0.947 / q_NPA : -0.978

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	0.016	-0.014	3.805	-0.046	1.522	-0.016	-0.770	-0.783	0.006
4	D	41	PHE	0	-0.029	-0.009	5.916	-2.480	-2.480	0.000	0.000	0.000	0.000
5	D	42	MET	0	0.018	0.026	9.706	-0.024	-0.024	0.000	0.000	0.000	0.000
6	D	43	THR	0	-0.048	-0.030	12.369	-0.988	-0.988	0.000	0.000	0.000	0.000
7	D	44	LEU	0	0.060	0.036	16.136	0.036	0.036	0.000	0.000	0.000	0.000
8	D	45	PHE	0	-0.061	-0.027	18.968	-0.429	-0.429	0.000	0.000	0.000	0.000
9	D	46	PRO	0	0.003	0.014	21.890	-0.183	-0.183	0.000	0.000	0.000	0.000
10	D	47	LYS	1	1.062	1.020	25.390	-10.585	-10.585	0.000	0.000	0.000	0.000
11	D	48	TYR	0	-0.033	-0.023	27.060	0.108	0.108	0.000	0.000	0.000	0.000
12	D	49	ARG	1	0.880	0.950	24.258	-11.676	-11.676	0.000	0.000	0.000	0.000
13	D	50	GLU	-1	-0.879	-0.942	23.816	11.449	11.449	0.000	0.000	0.000	0.000
14	D	51	SER	0	-0.011	0.001	24.759	0.361	0.361	0.000	0.000	0.000	0.000
15	D	52	TYR	0	0.081	0.035	24.613	0.283	0.283	0.000	0.000	0.000	0.000
16	D	53	LEU	0	0.034	-0.003	20.509	0.143	0.143	0.000	0.000	0.000	0.000
17	D	54	LYS	1	0.924	0.959	22.291	-10.940	-10.940	0.000	0.000	0.000	0.000
18	D	55	THR	0	-0.078	-0.023	23.444	0.054	0.054	0.000	0.000	0.000	0.000
19	D	56	ILE	0	0.025	0.022	21.635	-0.027	-0.027	0.000	0.000	0.000	0.000
20	D	57	TRP	0	0.017	-0.005	14.239	0.099	0.099	0.000	0.000	0.000	0.000
21	D	58	ASN	0	0.044	0.002	18.488	1.257	1.257	0.000	0.000	0.000	0.000
22	D	59	ASP	-1	-0.927	-0.946	19.518	13.152	13.152	0.000	0.000	0.000	0.000
23	D	60	VAL	0	-0.031	-0.019	15.422	0.531	0.531	0.000	0.000	0.000	0.000
24	D	61	THR	0	0.045	0.028	14.077	0.481	0.481	0.000	0.000	0.000	0.000
25	D	62	ARG	1	1.015	1.023	14.750	-13.350	-13.350	0.000	0.000	0.000	0.000
26	D	63	ALA	0	-0.090	-0.066	16.625	0.321	0.321	0.000	0.000	0.000	0.000
27	D	64	LEU	0	-0.011	-0.030	11.300	0.100	0.100	0.000	0.000	0.000	0.000
28	D	65	ASP	-1	-0.879	-0.935	12.105	23.978	23.978	0.000	0.000	0.000	0.000
29	D	66	LYS	1	0.838	0.932	13.510	-15.130	-15.130	0.000	0.000	0.000	0.000
30	D	67	HIS	0	-0.008	-0.003	11.519	0.137	0.137	0.000	0.000	0.000	0.000
31	D	68	ASN	0	-0.056	-0.034	8.877	1.501	1.501	0.000	0.000	0.000	0.000
32	D	69	ILE	0	-0.025	-0.002	7.156	5.108	5.108	0.000	0.000	0.000	0.000
33	D	70	ALA	0	0.019	0.021	6.449	-2.840	-2.840	0.000	0.000	0.000	0.000
34	D	71	CYS	0	-0.045	-0.033	8.303	-0.239	-0.239	0.000	0.000	0.000	0.000
35	D	72	VAL	0	-0.011	0.000	10.067	-0.500	-0.500	0.000	0.000	0.000	0.000
36	D	73	LEU	0	-0.031	-0.019	12.792	-0.189	-0.189	0.000	0.000	0.000	0.000
37	D	74	ASP	-1	-0.796	-0.901	15.293	15.316	15.316	0.000	0.000	0.000	0.000
38	D	75	LEU	0	-0.035	-0.039	17.124	-0.575	-0.575	0.000	0.000	0.000	0.000
39	D	76	VAL	0	-0.043	-0.008	19.917	-0.707	-0.707	0.000	0.000	0.000	0.000
40	D	77	GLU	-1	-0.871	-0.928	15.578	16.058	16.058	0.000	0.000	0.000	0.000
41	D	78	GLY	0	-0.039	0.001	19.640	-0.387	-0.387	0.000	0.000	0.000	0.000
42	D	79	SER	0	-0.048	-0.054	15.671	-0.034	-0.034	0.000	0.000	0.000	0.000
43	D	80	MET	0	-0.067	-0.018	15.178	0.015	0.015	0.000	0.000	0.000	0.000
44	D	81	THR	0	0.028	0.009	8.699	-0.005	-0.005	0.000	0.000	0.000	0.000
45	D	82	VAL	0	-0.025	-0.007	9.353	0.028	0.028	0.000	0.000	0.000	0.000
46	D	83	LYS	1	0.966	0.968	4.009	-33.335	-33.176	0.000	-0.025	-0.134	0.000
47	D	84	THR	0	0.067	0.035	1.786	-13.659	-11.941	5.764	-3.449	-4.033	0.005
48	D	85	THR	0	-0.021	-0.021	2.601	0.135	1.028	2.755	-1.378	-2.270	-0.008
49	D	86	ARG	1	1.025	1.011	2.938	-41.649	-39.979	1.281	-0.704	-2.246	0.005
50	D	87	LYS	1	0.961	0.970	4.529	-35.603	-35.501	0.000	-0.031	-0.071	0.000
51	D	88	THR	0	-0.030	0.017	5.178	-1.580	-1.566	-0.001	-0.003	-0.010	0.000
52	D	89	TYR	0	0.019	0.016	7.251	1.505	1.505	0.000	0.000	0.000	0.000
53	D	90	ASP	-1	-0.808	-0.916	10.148	24.344	24.344	0.000	0.000	0.000	0.000
54	D	91	PRO	0	0.001	-0.008	6.338	-0.119	-0.119	0.000	0.000	0.000	0.000
55	D	92	ALA	0	0.044	0.032	8.267	-0.355	-0.355	0.000	0.000	0.000	0.000
56	D	93	ILE	0	0.032	0.025	9.823	-1.358	-1.358	0.000	0.000	0.000	0.000
57	D	94	ILE	0	0.011	-0.004	6.891	-1.633	-1.633	0.000	0.000	0.000	0.000
58	D	95	LEU	0	-0.034	-0.020	9.503	-1.718	-1.718	0.000	0.000	0.000	0.000
59	D	96	LYS	1	0.924	0.979	12.587	-17.628	-17.628	0.000	0.000	0.000	0.000
60	D	97	ALA	0	0.000	-0.003	10.574	-1.175	-1.175	0.000	0.000	0.000	0.000
61	D	98	ARG	1	0.900	0.962	12.038	-19.200	-19.200	0.000	0.000	0.000	0.000
62	D	99	ASP	-1	-0.910	-0.971	13.320	15.430	15.430	0.000	0.000	0.000	0.000
63	D	100	LEU	0	0.006	0.011	15.183	-0.994	-0.994	0.000	0.000	0.000	0.000
64	D	101	ILE	0	0.057	0.019	13.025	-1.125	-1.125	0.000	0.000	0.000	0.000
65	D	102	LYS	1	0.991	0.997	16.990	-15.263	-15.263	0.000	0.000	0.000	0.000
66	D	103	LEU	0	-0.031	-0.028	18.965	-0.933	-0.933	0.000	0.000	0.000	0.000
67	D	104	LEU	0	-0.019	0.002	18.066	-0.733	-0.733	0.000	0.000	0.000	0.000
68	D	105	ALA	0	0.023	0.012	19.933	-0.595	-0.595	0.000	0.000	0.000	0.000
69	D	106	ARG	1	0.783	0.867	21.903	-11.705	-11.705	0.000	0.000	0.000	0.000
70	D	107	SER	0	-0.027	-0.033	25.087	-0.284	-0.284	0.000	0.000	0.000	0.000
71	D	108	VAL	0	0.010	0.019	24.124	-0.484	-0.484	0.000	0.000	0.000	0.000
72	D	109	PRO	0	-0.022	-0.010	24.638	0.443	0.443	0.000	0.000	0.000	0.000
73	D	110	PHE	0	0.138	0.055	19.441	0.111	0.111	0.000	0.000	0.000	0.000
74	D	111	PRO	0	0.021	0.009	23.277	0.344	0.344	0.000	0.000	0.000	0.000
75	D	112	GLN	0	0.011	0.001	25.538	-0.222	-0.222	0.000	0.000	0.000	0.000
76	D	113	ALA	0	-0.017	-0.017	21.300	0.153	0.153	0.000	0.000	0.000	0.000
77	D	114	VAL	0	0.022	0.000	18.768	0.495	0.495	0.000	0.000	0.000	0.000
78	D	115	LYS	1	0.911	0.970	20.298	-10.579	-10.579	0.000	0.000	0.000	0.000
79	D	116	ILE	0	-0.031	-0.012	17.596	-0.073	-0.073	0.000	0.000	0.000	0.000
80	D	117	LEU	0	-0.025	-0.022	14.883	0.471	0.471	0.000	0.000	0.000	0.000
81	D	118	GLN	0	-0.033	-0.005	17.876	0.282	0.282	0.000	0.000	0.000	0.000
82	D	119	ASP	-1	-0.875	-0.947	19.154	16.124	16.124	0.000	0.000	0.000	0.000
83	D	120	ASP	-1	-0.950	-0.972	20.957	12.167	12.167	0.000	0.000	0.000	0.000
84	D	121	MET	0	-0.091	-0.024	22.502	-0.610	-0.610	0.000	0.000	0.000	0.000
85	D	122	ALA	0	0.029	0.026	21.863	0.639	0.639	0.000	0.000	0.000	0.000
86	D	123	CYS	0	-0.032	-0.027	20.403	-0.412	-0.412	0.000	0.000	0.000	0.000
87	D	124	ASP	-1	-0.810	-0.920	23.397	11.596	11.596	0.000	0.000	0.000	0.000
88	D	125	VAL	0	-0.032	-0.001	22.685	-0.358	-0.358	0.000	0.000	0.000	0.000
89	D	126	ILE	0	0.017	0.005	25.195	0.093	0.093	0.000	0.000	0.000	0.000
90	D	127	LYS	1	0.920	0.955	22.655	-12.333	-12.333	0.000	0.000	0.000	0.000
91	D	128	ILE	0	0.034	0.000	28.975	-0.170	-0.170	0.000	0.000	0.000	0.000
92	D	129	GLY	0	-0.022	-0.020	31.567	-0.260	-0.260	0.000	0.000	0.000	0.000
93	D	130	ASN	0	-0.019	0.000	29.924	-0.306	-0.306	0.000	0.000	0.000	0.000
94	D	131	PHE	0	0.028	0.024	32.947	-0.092	-0.092	0.000	0.000	0.000	0.000
95	D	132	VAL	0	-0.079	-0.049	36.818	-0.273	-0.273	0.000	0.000	0.000	0.000
96	D	133	THR	0	0.075	0.046	38.305	0.098	0.098	0.000	0.000	0.000	0.000
97	D	134	ASN	0	0.005	0.007	40.251	0.066	0.066	0.000	0.000	0.000	0.000
98	D	135	LYS	1	1.053	1.022	36.809	-7.820	-7.820	0.000	0.000	0.000	0.000
99	D	136	GLU	-1	-0.866	-0.947	40.996	6.638	6.638	0.000	0.000	0.000	0.000
100	D	137	ARG	1	0.928	0.961	43.363	-6.706	-6.706	0.000	0.000	0.000	0.000
101	D	138	PHE	0	0.018	0.000	34.637	-0.020	-0.020	0.000	0.000	0.000	0.000
102	D	139	VAL	0	0.021	0.017	39.835	0.109	0.109	0.000	0.000	0.000	0.000
103	D	140	LYS	1	0.972	0.987	41.179	-6.437	-6.437	0.000	0.000	0.000	0.000
104	D	141	ARG	1	0.885	0.940	40.887	-7.219	-7.219	0.000	0.000	0.000	0.000
105	D	142	ARG	1	0.968	0.991	35.038	-8.247	-8.247	0.000	0.000	0.000	0.000
106	D	143	GLN	0	0.004	0.001	39.237	0.046	0.046	0.000	0.000	0.000	0.000
107	D	144	ARG	1	0.925	0.973	41.944	-6.782	-6.782	0.000	0.000	0.000	0.000
108	D	145	LEU	0	0.034	0.008	35.535	-0.035	-0.035	0.000	0.000	0.000	0.000
109	D	146	VAL	0	-0.051	-0.003	38.443	0.068	0.068	0.000	0.000	0.000	0.000
110	D	147	GLY	0	0.002	-0.019	40.017	-0.079	-0.079	0.000	0.000	0.000	0.000
111	D	148	PRO	0	0.038	0.008	43.619	0.078	0.078	0.000	0.000	0.000	0.000
112	D	149	ASN	0	0.058	0.009	44.595	0.118	0.118	0.000	0.000	0.000	0.000
113	D	150	GLY	0	-0.009	-0.003	40.858	0.110	0.110	0.000	0.000	0.000	0.000
114	D	151	ASN	0	-0.036	-0.012	40.976	0.205	0.205	0.000	0.000	0.000	0.000
115	D	152	THR	0	0.011	0.014	41.922	0.110	0.110	0.000	0.000	0.000	0.000
116	D	153	LEU	0	0.061	0.038	35.121	0.089	0.089	0.000	0.000	0.000	0.000
117	D	154	LYS	1	0.967	0.994	38.209	-7.538	-7.538	0.000	0.000	0.000	0.000
118	D	155	ALA	0	-0.001	0.000	39.374	0.075	0.075	0.000	0.000	0.000	0.000
119	D	156	LEU	0	0.018	-0.011	35.995	0.060	0.060	0.000	0.000	0.000	0.000
120	D	157	GLU	-1	-0.867	-0.932	33.966	8.952	8.952	0.000	0.000	0.000	0.000
121	D	158	LEU	0	-0.042	-0.018	36.200	0.137	0.137	0.000	0.000	0.000	0.000
122	D	159	LEU	0	-0.081	-0.044	38.911	-0.078	-0.078	0.000	0.000	0.000	0.000
123	D	160	THR	0	-0.034	-0.008	34.353	0.125	0.125	0.000	0.000	0.000	0.000
124	D	161	LYS	1	0.895	0.952	33.997	-8.249	-8.249	0.000	0.000	0.000	0.000
125	D	162	CYS	0	-0.048	-0.012	30.603	0.397	0.397	0.000	0.000	0.000	0.000
126	D	163	TYR	0	0.055	0.033	27.793	-0.268	-0.268	0.000	0.000	0.000	0.000
127	D	164	ILE	0	-0.029	-0.031	29.861	0.284	0.284	0.000	0.000	0.000	0.000
128	D	165	LEU	0	0.012	0.016	28.829	-0.211	-0.211	0.000	0.000	0.000	0.000
129	D	166	VAL	0	-0.018	-0.007	30.546	0.199	0.199	0.000	0.000	0.000	0.000
130	D	167	GLN	0	0.048	0.004	29.522	0.002	0.002	0.000	0.000	0.000	0.000
131	D	168	GLY	0	0.018	0.026	30.328	0.240	0.240	0.000	0.000	0.000	0.000
132	D	169	ASN	0	0.038	0.010	29.875	-0.459	-0.459	0.000	0.000	0.000	0.000
133	D	170	THR	0	-0.028	0.009	26.079	0.256	0.256	0.000	0.000	0.000	0.000
134	D	171	VAL	0	0.007	0.008	29.332	-0.225	-0.225	0.000	0.000	0.000	0.000
135	D	172	SER	0	-0.021	-0.001	25.827	0.275	0.275	0.000	0.000	0.000	0.000
136	D	173	ALA	0	0.023	0.019	26.901	-0.320	-0.320	0.000	0.000	0.000	0.000
137	D	174	MET	0	-0.028	-0.019	24.152	0.569	0.569	0.000	0.000	0.000	0.000
138	D	175	GLY	0	0.048	0.027	26.334	-0.454	-0.454	0.000	0.000	0.000	0.000
139	D	176	PRO	0	0.090	0.040	26.648	0.388	0.388	0.000	0.000	0.000	0.000
140	D	177	PHE	0	0.112	0.045	26.164	-0.270	-0.270	0.000	0.000	0.000	0.000
141	D	178	LYS	1	0.936	0.956	28.286	-9.157	-9.157	0.000	0.000	0.000	0.000
142	D	179	GLY	0	0.099	0.059	31.983	-0.165	-0.165	0.000	0.000	0.000	0.000
143	D	180	LEU	0	0.022	0.010	25.980	-0.187	-0.187	0.000	0.000	0.000	0.000
144	D	181	LYS	1	0.874	0.950	29.756	-9.896	-9.896	0.000	0.000	0.000	0.000
145	D	182	GLU	-1	-0.925	-0.971	31.636	8.353	8.353	0.000	0.000	0.000	0.000
146	D	183	VAL	0	0.040	0.022	31.920	-0.203	-0.203	0.000	0.000	0.000	0.000
147	D	184	ARG	1	0.871	0.935	26.887	-10.830	-10.830	0.000	0.000	0.000	0.000
148	D	185	ARG	1	0.939	0.969	32.458	-8.795	-8.795	0.000	0.000	0.000	0.000
149	D	186	VAL	0	0.036	0.029	35.696	-0.180	-0.180	0.000	0.000	0.000	0.000
150	D	187	VAL	0	-0.011	-0.015	33.402	-0.189	-0.189	0.000	0.000	0.000	0.000
151	D	188	GLU	-1	-0.926	-0.978	31.797	9.222	9.222	0.000	0.000	0.000	0.000
152	D	189	ASP	-1	-0.830	-0.919	35.804	7.666	7.666	0.000	0.000	0.000	0.000
153	D	190	CYS	0	-0.038	0.004	39.007	-0.243	-0.243	0.000	0.000	0.000	0.000
154	D	191	MET	0	-0.085	-0.038	35.831	-0.203	-0.203	0.000	0.000	0.000	0.000
155	D	192	LYS	1	0.883	0.955	36.524	-8.267	-8.267	0.000	0.000	0.000	0.000
156	D	193	ASN	0	-0.108	-0.053	41.127	-0.145	-0.145	0.000	0.000	0.000	0.000
157	D	194	ILE	0	0.085	0.062	42.491	-0.183	-0.183	0.000	0.000	0.000	0.000
158	D	195	HIS	0	0.005	-0.009	43.446	0.186	0.186	0.000	0.000	0.000	0.000
159	D	196	PRO	0	0.064	0.017	41.805	-0.018	-0.018	0.000	0.000	0.000	0.000
160	D	197	ILE	0	0.000	0.006	43.664	0.050	0.050	0.000	0.000	0.000	0.000
161	D	198	TYR	0	0.027	0.000	46.092	-0.019	-0.019	0.000	0.000	0.000	0.000
162	D	199	HIS	0	0.051	0.022	40.280	-0.017	-0.017	0.000	0.000	0.000	0.000
163	D	200	ILE	0	-0.023	-0.006	42.423	0.053	0.053	0.000	0.000	0.000	0.000
164	D	201	LYS	1	0.963	0.975	44.034	-6.094	-6.094	0.000	0.000	0.000	0.000
165	D	202	GLU	-1	-0.916	-0.942	43.787	7.120	7.120	0.000	0.000	0.000	0.000
166	D	203	LEU	0	-0.014	-0.025	39.079	0.024	0.024	0.000	0.000	0.000	0.000
167	D	204	MET	0	-0.019	-0.001	43.005	0.097	0.097	0.000	0.000	0.000	0.000
168	D	205	ILE	0	0.036	0.016	45.750	-0.026	-0.026	0.000	0.000	0.000	0.000
169	D	206	LYS	1	0.941	0.970	40.338	-7.570	-7.570	0.000	0.000	0.000	0.000
170	D	207	ARG	1	0.903	0.960	41.426	-7.227	-7.227	0.000	0.000	0.000	0.000
171	D	208	GLU	-1	-0.922	-0.985	44.114	6.598	6.598	0.000	0.000	0.000	0.000
172	D	209	LEU	0	-0.030	-0.009	46.565	-0.073	-0.073	0.000	0.000	0.000	0.000
173	D	210	ALA	0	-0.077	-0.011	43.158	-0.007	-0.007	0.000	0.000	0.000	0.000
174	D	211	LYS	1	0.925	0.977	44.792	-6.857	-6.857	0.000	0.000	0.000	0.000

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