FMO DATABASE

FMODB ID: MNGNZ

Calculation Name: 3QR5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QR5

Chain ID: A

ChEMBL ID:

UniProt ID: E9Q401

Base Structure: X-ray

Registration Date: 2023-09-24

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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1676903.212982
FMO2-HF: Nuclear repulsion	1611286.495304
FMO2-HF: Total energy	-65616.717677
FMO2-MP2: Total energy	-65804.406898

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:12:GLN)

Summations of interaction energy for fragment #1(A:12:GLN)

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.
-16.331	-13.482	5.132	-2.967	-5.016	-0.015

Interaction energy analysis for fragmet #1(A:12:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / 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	14	LEU	0	0.028	0.024	2.081	-9.143	-8.579	4.878	-2.378	-3.065	-0.015
4	A	15	ARG	1	0.822	0.856	3.403	0.767	1.419	0.005	-0.115	-0.542	0.000
5	A	16	THR	0	0.021	0.006	5.666	-0.603	-0.603	0.000	0.000	0.000	0.000
6	A	17	ASP	-1	-0.856	-0.943	8.037	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	18	ASP	-1	-0.809	-0.857	4.066	-2.677	-2.517	-0.001	-0.033	-0.127	0.000
8	A	19	GLU	-1	-0.891	-0.939	7.243	-1.232	-1.232	0.000	0.000	0.000	0.000
9	A	20	VAL	0	-0.040	-0.029	6.705	-0.694	-0.694	0.000	0.000	0.000	0.000
10	A	21	VAL	0	0.053	0.020	9.273	0.498	0.498	0.000	0.000	0.000	0.000
11	A	22	LEU	0	-0.017	-0.014	11.059	-0.324	-0.324	0.000	0.000	0.000	0.000
12	A	23	GLN	0	0.038	-0.007	13.385	0.024	0.024	0.000	0.000	0.000	0.000
13	A	24	CYS	0	0.005	0.021	15.483	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	25	THR	0	-0.030	-0.012	18.379	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	26	ALA	0	0.044	0.036	20.407	0.055	0.055	0.000	0.000	0.000	0.000
16	A	27	THR	0	-0.030	-0.031	24.057	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	28	ILE	0	0.048	0.031	25.936	0.035	0.035	0.000	0.000	0.000	0.000
18	A	29	HIS	0	0.036	0.018	29.125	0.017	0.017	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.892	0.947	30.806	0.319	0.319	0.000	0.000	0.000	0.000
20	A	31	GLU	-1	-0.917	-0.951	26.400	-0.471	-0.471	0.000	0.000	0.000	0.000
21	A	32	GLN	0	-0.055	-0.040	22.691	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	33	GLN	0	0.051	0.030	21.653	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	34	LYS	1	0.875	0.939	14.924	1.305	1.305	0.000	0.000	0.000	0.000
24	A	35	LEU	0	0.007	0.014	19.078	0.016	0.016	0.000	0.000	0.000	0.000
25	A	36	CYS	0	-0.029	-0.014	16.470	-0.167	-0.167	0.000	0.000	0.000	0.000
26	A	37	LEU	0	0.016	0.015	17.267	0.110	0.110	0.000	0.000	0.000	0.000
27	A	38	ALA	0	0.037	0.018	18.137	-0.088	-0.088	0.000	0.000	0.000	0.000
28	A	39	ALA	0	0.041	-0.013	20.683	0.039	0.039	0.000	0.000	0.000	0.000
29	A	40	GLU	-1	-0.813	-0.904	23.337	-0.428	-0.428	0.000	0.000	0.000	0.000
30	A	41	GLY	0	0.016	-0.014	25.791	0.011	0.011	0.000	0.000	0.000	0.000
31	A	42	PHE	0	-0.056	-0.032	27.959	0.032	0.032	0.000	0.000	0.000	0.000
32	A	43	GLY	0	0.022	0.008	31.443	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	44	ASN	0	-0.079	-0.059	32.433	0.015	0.015	0.000	0.000	0.000	0.000
34	A	45	ARG	1	0.762	0.887	27.701	0.295	0.295	0.000	0.000	0.000	0.000
35	A	46	LEU	0	0.018	0.000	27.791	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	47	CYS	0	-0.020	0.004	21.894	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	48	PHE	0	-0.055	-0.001	23.791	0.031	0.031	0.000	0.000	0.000	0.000
38	A	49	LEU	0	-0.026	-0.017	20.469	-0.058	-0.058	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.901	-0.944	21.503	-0.572	-0.572	0.000	0.000	0.000	0.000
40	A	51	SER	0	-0.018	-0.014	20.242	-0.062	-0.062	0.000	0.000	0.000	0.000
41	A	95	VAL	0	0.012	-0.007	19.290	-0.034	-0.034	0.000	0.000	0.000	0.000
42	A	96	GLU	-1	-0.874	-0.930	16.628	-1.014	-1.014	0.000	0.000	0.000	0.000
43	A	97	LYS	1	0.866	0.946	13.433	1.030	1.030	0.000	0.000	0.000	0.000
44	A	98	TRP	0	0.014	0.004	12.887	0.224	0.224	0.000	0.000	0.000	0.000
45	A	99	LYS	1	0.910	0.980	10.740	0.672	0.672	0.000	0.000	0.000	0.000
46	A	100	PHE	0	0.075	0.041	9.393	0.210	0.210	0.000	0.000	0.000	0.000
47	A	101	MET	0	-0.019	-0.026	11.440	0.094	0.094	0.000	0.000	0.000	0.000
48	A	102	MET	0	0.060	0.038	13.438	0.047	0.047	0.000	0.000	0.000	0.000
49	A	103	LYS	1	0.886	0.936	15.699	0.022	0.022	0.000	0.000	0.000	0.000
50	A	104	THR	0	0.107	0.062	18.003	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	105	ALA	0	-0.005	-0.002	20.240	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	106	GLN	0	0.044	0.021	20.106	0.026	0.026	0.000	0.000	0.000	0.000
53	A	107	GLY	0	0.008	0.028	18.587	0.020	0.020	0.000	0.000	0.000	0.000
54	A	108	GLY	0	0.002	0.001	14.740	0.015	0.015	0.000	0.000	0.000	0.000
55	A	109	GLY	0	-0.024	-0.031	12.681	0.101	0.101	0.000	0.000	0.000	0.000
56	A	110	HIS	0	-0.050	-0.009	7.103	0.213	0.213	0.000	0.000	0.000	0.000
57	A	111	ARG	1	0.814	0.903	8.004	0.376	0.376	0.000	0.000	0.000	0.000
58	A	112	THR	0	-0.017	-0.009	5.931	-0.197	-0.197	0.000	0.000	0.000	0.000
59	A	113	LEU	0	0.009	0.015	7.591	-0.068	-0.068	0.000	0.000	0.000	0.000
60	A	114	LEU	0	-0.031	-0.014	9.575	0.225	0.225	0.000	0.000	0.000	0.000
61	A	115	TYR	0	-0.033	-0.032	10.726	-0.275	-0.275	0.000	0.000	0.000	0.000
62	A	116	GLY	0	0.021	0.005	14.720	0.116	0.116	0.000	0.000	0.000	0.000
63	A	117	HIS	0	-0.047	-0.017	13.459	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	118	ALA	0	0.006	0.003	16.251	-0.106	-0.106	0.000	0.000	0.000	0.000
65	A	119	ILE	0	-0.097	-0.058	12.673	0.033	0.033	0.000	0.000	0.000	0.000
66	A	120	LEU	0	0.032	0.023	15.817	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	121	LEU	0	0.024	0.002	13.187	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	122	ARG	1	0.937	0.979	15.172	0.584	0.584	0.000	0.000	0.000	0.000
69	A	123	HIS	0	0.052	0.031	15.764	-0.087	-0.087	0.000	0.000	0.000	0.000
70	A	124	SER	0	-0.100	-0.091	14.593	0.100	0.100	0.000	0.000	0.000	0.000
71	A	125	TYR	0	-0.053	-0.015	17.620	0.061	0.061	0.000	0.000	0.000	0.000
72	A	126	SER	0	0.024	-0.008	20.826	0.062	0.062	0.000	0.000	0.000	0.000
73	A	127	GLY	0	-0.049	-0.020	20.303	0.052	0.052	0.000	0.000	0.000	0.000
74	A	128	MET	0	-0.031	0.000	21.338	0.048	0.048	0.000	0.000	0.000	0.000
75	A	129	TYR	0	0.015	-0.006	18.251	-0.075	-0.075	0.000	0.000	0.000	0.000
76	A	130	LEU	0	0.027	0.020	18.546	0.027	0.027	0.000	0.000	0.000	0.000
77	A	131	CYS	0	-0.094	0.001	21.207	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	132	CYS	0	0.046	0.028	24.097	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	133	LEU	0	-0.035	-0.019	26.258	0.027	0.027	0.000	0.000	0.000	0.000
80	A	134	SER	0	0.000	-0.006	29.821	0.008	0.008	0.000	0.000	0.000	0.000
81	A	135	THR	0	-0.029	-0.025	33.252	0.004	0.004	0.000	0.000	0.000	0.000
82	A	136	SER	0	0.048	0.024	33.061	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	137	ARG	1	0.862	0.902	34.462	0.219	0.219	0.000	0.000	0.000	0.000
84	A	138	SER	0	-0.023	0.006	31.147	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	139	SER	0	0.039	0.033	32.448	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	140	THR	0	-0.033	-0.029	34.160	0.014	0.014	0.000	0.000	0.000	0.000
87	A	141	ASP	-1	-0.828	-0.912	33.647	-0.222	-0.222	0.000	0.000	0.000	0.000
88	A	142	LYS	1	0.808	0.882	34.940	0.204	0.204	0.000	0.000	0.000	0.000
89	A	143	LEU	0	-0.018	-0.003	34.790	0.011	0.011	0.000	0.000	0.000	0.000
90	A	144	ALA	0	-0.009	0.012	30.365	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	145	PHE	0	-0.063	-0.030	29.436	0.018	0.018	0.000	0.000	0.000	0.000
92	A	146	ASP	-1	-0.708	-0.844	29.137	-0.300	-0.300	0.000	0.000	0.000	0.000
93	A	147	VAL	0	0.008	0.006	23.081	0.008	0.008	0.000	0.000	0.000	0.000
94	A	148	GLY	0	0.007	-0.004	25.777	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	149	LEU	0	-0.046	-0.002	21.692	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	150	GLN	0	0.009	-0.001	24.469	0.030	0.030	0.000	0.000	0.000	0.000
97	A	151	GLU	-1	-0.786	-0.880	24.663	-0.275	-0.275	0.000	0.000	0.000	0.000
98	A	152	ASP	-1	-0.924	-0.953	25.835	-0.146	-0.146	0.000	0.000	0.000	0.000
99	A	153	THR	0	-0.017	-0.041	21.840	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	154	THR	0	-0.015	0.012	24.981	0.020	0.020	0.000	0.000	0.000	0.000
101	A	155	GLY	0	0.002	0.004	27.707	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	156	GLU	-1	-0.891	-0.970	25.329	-0.107	-0.107	0.000	0.000	0.000	0.000
103	A	157	ALA	0	0.005	0.000	24.647	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	159	TRP	0	-0.037	-0.006	18.201	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	160	TRP	0	-0.006	-0.023	17.582	0.000	0.000	0.000	0.000	0.000	0.000
106	A	161	THR	0	-0.013	-0.003	17.629	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	162	ILE	0	0.015	0.009	11.737	-0.068	-0.068	0.000	0.000	0.000	0.000
108	A	163	HIS	1	0.851	0.911	15.765	0.324	0.324	0.000	0.000	0.000	0.000
109	A	164	PRO	0	0.035	0.032	14.759	-0.147	-0.147	0.000	0.000	0.000	0.000
110	A	165	ALA	0	0.046	0.030	15.610	0.047	0.047	0.000	0.000	0.000	0.000
111	A	166	SER	0	-0.050	-0.018	14.868	0.102	0.102	0.000	0.000	0.000	0.000
112	A	167	LYS	1	1.045	1.009	17.065	0.057	0.057	0.000	0.000	0.000	0.000
113	A	168	GLN	0	-0.083	-0.044	14.885	0.057	0.057	0.000	0.000	0.000	0.000
114	A	169	ARG	1	0.768	0.833	8.484	0.306	0.306	0.000	0.000	0.000	0.000
115	A	170	SER	0	0.036	0.029	14.484	-0.096	-0.096	0.000	0.000	0.000	0.000
116	A	171	GLU	-1	-0.764	-0.895	15.459	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	172	GLY	0	-0.019	0.003	16.757	0.056	0.056	0.000	0.000	0.000	0.000
118	A	173	GLU	-1	-0.928	-0.965	12.301	0.763	0.763	0.000	0.000	0.000	0.000
119	A	174	LYS	1	0.905	0.949	7.448	-3.478	-3.478	0.000	0.000	0.000	0.000
120	A	175	VAL	0	0.042	0.026	8.451	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	176	ARG	1	0.889	0.947	4.428	-1.126	-1.008	-0.001	-0.023	-0.094	0.000
122	A	177	VAL	0	0.001	0.007	2.797	-1.252	0.013	0.253	-0.411	-1.106	0.000
123	A	178	GLY	0	0.007	-0.001	5.166	0.341	0.371	-0.001	-0.005	-0.024	0.000
124	A	179	ASP	-1	-0.743	-0.809	8.092	-0.204	-0.204	0.000	0.000	0.000	0.000
125	A	180	ASP	-1	-0.907	-0.952	10.014	-1.238	-1.238	0.000	0.000	0.000	0.000
126	A	181	LEU	0	-0.088	-0.060	10.751	0.158	0.158	0.000	0.000	0.000	0.000
127	A	182	ILE	0	0.000	0.013	14.809	0.009	0.009	0.000	0.000	0.000	0.000
128	A	183	LEU	0	-0.011	-0.007	14.484	0.021	0.021	0.000	0.000	0.000	0.000
129	A	184	VAL	0	0.000	0.003	18.455	0.018	0.018	0.000	0.000	0.000	0.000
130	A	185	SER	0	0.011	0.017	21.250	0.012	0.012	0.000	0.000	0.000	0.000
131	A	186	VAL	0	0.001	-0.017	21.798	0.027	0.027	0.000	0.000	0.000	0.000
132	A	187	SER	0	0.012	0.020	24.439	0.016	0.016	0.000	0.000	0.000	0.000
133	A	188	SER	0	-0.021	-0.035	27.073	0.011	0.011	0.000	0.000	0.000	0.000
134	A	189	GLU	-1	-0.927	-0.951	26.360	-0.120	-0.120	0.000	0.000	0.000	0.000
135	A	190	ARG	1	0.814	0.945	26.572	0.224	0.224	0.000	0.000	0.000	0.000
136	A	191	TYR	0	-0.024	-0.031	22.270	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	192	LEU	0	0.008	0.021	18.494	0.018	0.018	0.000	0.000	0.000	0.000
138	A	193	HIS	1	0.835	0.908	21.959	0.368	0.368	0.000	0.000	0.000	0.000
139	A	194	LEU	0	0.008	0.004	22.959	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	195	SER	0	-0.059	-0.035	24.678	0.040	0.040	0.000	0.000	0.000	0.000
141	A	196	TYR	0	0.050	0.035	28.301	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	197	GLY	0	0.039	0.017	30.681	0.025	0.025	0.000	0.000	0.000	0.000
143	A	198	ASN	0	-0.065	-0.039	33.500	0.003	0.003	0.000	0.000	0.000	0.000
144	A	199	SER	0	-0.024	-0.018	33.338	0.006	0.006	0.000	0.000	0.000	0.000
145	A	200	SER	0	-0.020	0.001	30.776	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	201	TRP	0	0.002	-0.010	26.026	0.006	0.006	0.000	0.000	0.000	0.000
147	A	202	HIS	0	0.006	-0.002	26.301	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	203	VAL	0	0.031	0.008	21.850	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	204	ASP	-1	-0.828	-0.912	25.025	-0.342	-0.342	0.000	0.000	0.000	0.000
150	A	205	ALA	0	0.039	0.013	25.201	-0.037	-0.037	0.000	0.000	0.000	0.000
151	A	206	ALA	0	0.016	0.010	26.537	0.038	0.038	0.000	0.000	0.000	0.000
152	A	207	PHE	0	0.077	0.024	27.424	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	208	GLN	0	0.006	0.002	28.152	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	209	GLN	0	0.006	0.001	22.825	-0.043	-0.043	0.000	0.000	0.000	0.000
155	A	210	THR	0	-0.037	-0.006	20.494	0.021	0.021	0.000	0.000	0.000	0.000
156	A	211	LEU	0	-0.007	0.003	17.417	0.005	0.005	0.000	0.000	0.000	0.000
157	A	212	TRP	0	-0.002	-0.013	15.109	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	213	SER	0	0.074	0.043	11.298	0.074	0.074	0.000	0.000	0.000	0.000
159	A	214	VAL	0	-0.023	-0.012	7.290	0.135	0.135	0.000	0.000	0.000	0.000
160	A	215	ALA	0	0.015	0.016	7.567	-0.598	-0.598	0.000	0.000	0.000	0.000
161	A	216	PRO	0	-0.006	0.003	4.765	0.174	0.234	-0.001	-0.002	-0.058	0.000
162	A	217	ILE	0	-0.007	0.006	6.705	0.787	0.787	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:GLN)