FMO DATABASE

FMODB ID: ZYLQN

Calculation Name: 2QE7-H-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QE7

Chain ID: H

ChEMBL ID:

UniProt ID: Q71CG5

Base Structure: X-ray

Registration Date: 2023-03-13

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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1118031.724392
FMO2-HF: Nuclear repulsion	1066340.765618
FMO2-HF: Total energy	-51690.958774
FMO2-MP2: Total energy	-51844.178993

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(H:1:MET)

Summations of interaction energy for fragment #1(H:1: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.
-10.424	-6.508	1.578	-2.005	-3.49	-0.007

Interaction energy analysis for fragmet #1(H:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.032

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	H	3	THR	0	-0.034	-0.052	3.028	-5.751	-3.039	0.106	-1.425	-1.394	-0.003
4	H	4	VAL	0	0.041	0.020	5.216	0.836	0.890	-0.001	-0.003	-0.049	0.000
5	H	5	GLN	0	-0.013	0.002	8.392	-0.072	-0.072	0.000	0.000	0.000	0.000
6	H	6	VAL	0	0.007	-0.006	9.494	0.171	0.171	0.000	0.000	0.000	0.000
7	H	7	ASP	-1	-0.799	-0.874	12.268	-0.580	-0.580	0.000	0.000	0.000	0.000
8	H	8	ILE	0	-0.024	-0.018	15.509	0.075	0.075	0.000	0.000	0.000	0.000
9	H	9	VAL	0	-0.056	-0.044	17.804	-0.038	-0.038	0.000	0.000	0.000	0.000
10	H	10	THR	0	-0.005	0.010	21.217	0.030	0.030	0.000	0.000	0.000	0.000
11	H	11	PRO	0	-0.001	-0.020	24.602	-0.007	-0.007	0.000	0.000	0.000	0.000
12	H	12	GLU	-1	-0.946	-0.949	27.728	-0.163	-0.163	0.000	0.000	0.000	0.000
13	H	13	ARG	1	0.916	0.947	25.151	0.181	0.181	0.000	0.000	0.000	0.000
14	H	14	LYS	1	0.882	0.932	19.791	0.367	0.367	0.000	0.000	0.000	0.000
15	H	15	VAL	0	0.004	0.008	19.067	0.011	0.011	0.000	0.000	0.000	0.000
16	H	16	PHE	0	0.005	0.000	13.871	0.004	0.004	0.000	0.000	0.000	0.000
17	H	17	GLN	0	-0.066	-0.030	15.105	0.054	0.054	0.000	0.000	0.000	0.000
18	H	18	GLY	0	0.012	0.001	12.204	-0.019	-0.019	0.000	0.000	0.000	0.000
19	H	19	GLU	-1	-0.859	-0.901	7.349	-1.977	-1.977	0.000	0.000	0.000	0.000
20	H	20	ALA	0	0.001	-0.008	6.855	-0.130	-0.130	0.000	0.000	0.000	0.000
21	H	21	ASP	-1	-0.829	-0.899	2.336	-5.266	-4.799	1.432	-0.513	-1.386	0.000
22	H	22	ILE	0	0.007	-0.023	3.247	0.255	0.923	0.042	-0.064	-0.647	-0.004
23	H	23	VAL	0	0.005	0.013	5.390	-0.134	-0.119	-0.001	0.000	-0.014	0.000
24	H	24	ILE	0	-0.027	-0.026	9.091	0.214	0.214	0.000	0.000	0.000	0.000
25	H	25	ALA	0	0.046	0.021	12.461	-0.089	-0.089	0.000	0.000	0.000	0.000
26	H	26	ARG	1	0.818	0.882	16.038	-0.034	-0.034	0.000	0.000	0.000	0.000
27	H	27	GLY	0	0.043	0.026	19.595	-0.027	-0.027	0.000	0.000	0.000	0.000
28	H	28	VAL	0	-0.040	-0.036	21.677	0.003	0.003	0.000	0.000	0.000	0.000
29	H	29	GLU	-1	-0.914	-0.937	24.544	0.111	0.111	0.000	0.000	0.000	0.000
30	H	30	GLY	0	0.024	0.017	22.159	0.023	0.023	0.000	0.000	0.000	0.000
31	H	31	GLU	-1	-0.877	-0.924	17.413	0.145	0.145	0.000	0.000	0.000	0.000
32	H	32	LEU	0	-0.001	-0.001	16.131	0.047	0.047	0.000	0.000	0.000	0.000
33	H	33	GLY	0	-0.031	-0.007	12.336	-0.070	-0.070	0.000	0.000	0.000	0.000
34	H	34	VAL	0	-0.025	-0.012	10.512	0.115	0.115	0.000	0.000	0.000	0.000
35	H	35	MET	0	0.039	0.015	5.099	-0.168	-0.168	0.000	0.000	0.000	0.000
36	H	36	ALA	0	0.025	0.015	7.860	-0.236	-0.236	0.000	0.000	0.000	0.000
37	H	37	GLY	0	0.037	0.027	9.612	0.306	0.306	0.000	0.000	0.000	0.000
38	H	38	HIS	0	-0.051	-0.014	11.979	0.035	0.035	0.000	0.000	0.000	0.000
39	H	39	ILE	0	0.031	0.019	14.985	-0.032	-0.032	0.000	0.000	0.000	0.000
40	H	40	PRO	0	0.015	-0.023	18.300	-0.022	-0.022	0.000	0.000	0.000	0.000
41	H	41	LEU	0	-0.038	-0.011	17.243	0.021	0.021	0.000	0.000	0.000	0.000
42	H	42	VAL	0	-0.026	-0.011	20.253	-0.028	-0.028	0.000	0.000	0.000	0.000
43	H	43	THR	0	0.005	-0.027	22.294	0.004	0.004	0.000	0.000	0.000	0.000
44	H	44	PRO	0	0.000	-0.008	23.433	-0.015	-0.015	0.000	0.000	0.000	0.000
45	H	45	LEU	0	0.054	0.043	18.986	0.018	0.018	0.000	0.000	0.000	0.000
46	H	46	LYS	1	0.925	0.976	22.677	-0.040	-0.040	0.000	0.000	0.000	0.000
47	H	47	THR	0	-0.052	-0.039	23.541	-0.016	-0.016	0.000	0.000	0.000	0.000
48	H	48	ALA	0	-0.035	-0.010	20.414	-0.005	-0.005	0.000	0.000	0.000	0.000
49	H	49	PRO	0	0.015	-0.002	18.001	-0.014	-0.014	0.000	0.000	0.000	0.000
50	H	50	VAL	0	-0.014	-0.012	13.749	0.039	0.039	0.000	0.000	0.000	0.000
51	H	51	ARG	1	0.959	0.976	12.868	0.003	0.003	0.000	0.000	0.000	0.000
52	H	52	ILE	0	0.011	0.010	10.650	0.014	0.014	0.000	0.000	0.000	0.000
53	H	53	LYS	1	0.794	0.905	6.608	0.120	0.120	0.000	0.000	0.000	0.000
54	H	54	GLN	0	0.019	0.013	7.428	-0.101	-0.101	0.000	0.000	0.000	0.000
55	H	55	GLY	0	-0.046	-0.033	6.330	0.243	0.243	0.000	0.000	0.000	0.000
56	H	56	ASP	-1	-0.869	-0.931	6.255	-0.339	-0.339	0.000	0.000	0.000	0.000
57	H	57	LYS	1	0.888	0.957	7.564	1.353	1.353	0.000	0.000	0.000	0.000
58	H	58	GLU	-1	-0.855	-0.911	10.460	-0.139	-0.139	0.000	0.000	0.000	0.000
59	H	59	THR	0	-0.030	-0.041	12.524	0.059	0.059	0.000	0.000	0.000	0.000
60	H	60	LEU	0	-0.045	-0.024	15.451	-0.002	-0.002	0.000	0.000	0.000	0.000
61	H	61	ILE	0	0.033	0.027	16.027	-0.013	-0.013	0.000	0.000	0.000	0.000
62	H	62	ALA	0	0.006	-0.002	18.894	0.038	0.038	0.000	0.000	0.000	0.000
63	H	63	VAL	0	0.057	0.028	19.992	-0.015	-0.015	0.000	0.000	0.000	0.000
64	H	64	SER	0	-0.054	-0.033	22.990	0.023	0.023	0.000	0.000	0.000	0.000
65	H	65	GLY	0	0.019	0.022	24.979	0.003	0.003	0.000	0.000	0.000	0.000
66	H	66	GLY	0	0.044	0.044	23.938	-0.006	-0.006	0.000	0.000	0.000	0.000
67	H	67	PHE	0	-0.083	-0.043	24.239	0.016	0.016	0.000	0.000	0.000	0.000
68	H	68	LEU	0	-0.011	-0.006	18.307	-0.022	-0.022	0.000	0.000	0.000	0.000
69	H	69	GLU	-1	-0.804	-0.906	19.251	-0.088	-0.088	0.000	0.000	0.000	0.000
70	H	70	VAL	0	-0.025	0.008	15.117	-0.031	-0.031	0.000	0.000	0.000	0.000
71	H	71	ARG	1	0.854	0.915	16.092	0.070	0.070	0.000	0.000	0.000	0.000
72	H	72	PRO	0	0.017	0.012	15.269	0.012	0.012	0.000	0.000	0.000	0.000
73	H	73	ASP	-1	-0.920	-0.954	13.022	0.077	0.077	0.000	0.000	0.000	0.000
74	H	74	LYS	1	0.874	0.927	12.442	0.328	0.328	0.000	0.000	0.000	0.000
75	H	75	VAL	0	0.014	0.001	13.304	0.084	0.084	0.000	0.000	0.000	0.000
76	H	76	ASN	0	-0.034	-0.004	15.190	-0.078	-0.078	0.000	0.000	0.000	0.000
77	H	77	ILE	0	0.032	0.015	17.220	0.040	0.040	0.000	0.000	0.000	0.000
78	H	78	LEU	0	0.003	-0.002	19.862	-0.025	-0.025	0.000	0.000	0.000	0.000
79	H	79	ALA	0	-0.014	-0.003	21.838	0.018	0.018	0.000	0.000	0.000	0.000
80	H	80	ASP	-1	-0.829	-0.934	23.735	-0.086	-0.086	0.000	0.000	0.000	0.000
81	H	81	THR	0	-0.056	-0.031	25.817	-0.015	-0.015	0.000	0.000	0.000	0.000
82	H	82	ALA	0	-0.005	-0.009	21.859	0.011	0.011	0.000	0.000	0.000	0.000
83	H	83	GLU	-1	-0.760	-0.831	22.581	-0.159	-0.159	0.000	0.000	0.000	0.000
84	H	84	LEU	0	0.023	0.006	18.802	-0.013	-0.013	0.000	0.000	0.000	0.000
85	H	85	PRO	0	-0.011	-0.011	17.228	0.033	0.033	0.000	0.000	0.000	0.000
86	H	86	GLU	-1	-0.877	-0.950	20.275	-0.277	-0.277	0.000	0.000	0.000	0.000
87	H	87	GLU	-1	-0.901	-0.934	23.336	-0.236	-0.236	0.000	0.000	0.000	0.000
88	H	88	ILE	0	-0.042	0.013	22.242	0.027	0.027	0.000	0.000	0.000	0.000
89	H	89	ASP	-1	-0.816	-0.895	26.018	-0.148	-0.148	0.000	0.000	0.000	0.000
90	H	90	VAL	0	0.056	0.013	28.294	0.013	0.013	0.000	0.000	0.000	0.000
91	H	91	GLU	-1	-0.822	-0.901	30.546	-0.091	-0.091	0.000	0.000	0.000	0.000
92	H	92	ARG	1	0.841	0.901	32.406	0.136	0.136	0.000	0.000	0.000	0.000
93	H	93	ALA	0	0.004	0.011	30.913	0.008	0.008	0.000	0.000	0.000	0.000
94	H	94	LYS	1	0.871	0.922	32.996	0.106	0.106	0.000	0.000	0.000	0.000
95	H	95	LYS	1	0.925	0.963	35.778	0.081	0.081	0.000	0.000	0.000	0.000
96	H	96	ALA	0	0.016	0.005	34.842	0.006	0.006	0.000	0.000	0.000	0.000
97	H	97	LYS	1	0.878	0.910	33.137	0.048	0.048	0.000	0.000	0.000	0.000
98	H	98	ALA	0	-0.037	-0.015	37.380	0.004	0.004	0.000	0.000	0.000	0.000
99	H	99	ARG	1	0.883	0.959	39.551	0.066	0.066	0.000	0.000	0.000	0.000
100	H	100	HIS	0	0.030	0.004	36.161	0.007	0.007	0.000	0.000	0.000	0.000
101	H	101	GLU	-1	-0.746	-0.862	35.479	-0.034	-0.034	0.000	0.000	0.000	0.000
102	H	102	THR	0	-0.049	-0.027	39.811	0.006	0.006	0.000	0.000	0.000	0.000
103	H	103	ILE	0	-0.039	-0.022	42.594	0.001	0.001	0.000	0.000	0.000	0.000
104	H	104	LEU	0	-0.014	-0.006	38.867	0.002	0.002	0.000	0.000	0.000	0.000
105	H	105	LYS	1	0.936	0.969	43.041	0.022	0.022	0.000	0.000	0.000	0.000
106	H	106	ARG	1	0.913	0.978	46.096	0.027	0.027	0.000	0.000	0.000	0.000
107	H	107	LEU	0	0.021	0.021	48.776	0.002	0.002	0.000	0.000	0.000	0.000
108	H	108	ASP	-1	-0.771	-0.860	46.664	-0.002	-0.002	0.000	0.000	0.000	0.000
109	H	109	LYS	1	0.863	0.915	48.489	0.000	0.000	0.000	0.000	0.000	0.000
110	H	110	THR	0	0.051	0.024	47.761	-0.002	-0.002	0.000	0.000	0.000	0.000
111	H	111	ASP	-1	-0.884	-0.964	41.659	0.005	0.005	0.000	0.000	0.000	0.000
112	H	112	LYS	1	0.922	0.989	43.313	0.005	0.005	0.000	0.000	0.000	0.000
113	H	113	ASP	-1	-0.793	-0.921	40.921	-0.023	-0.023	0.000	0.000	0.000	0.000
114	H	114	TYR	0	0.008	-0.051	39.496	-0.003	-0.003	0.000	0.000	0.000	0.000
115	H	115	LEU	0	0.017	-0.005	36.515	0.001	0.001	0.000	0.000	0.000	0.000
116	H	116	ARG	1	0.870	0.946	37.140	0.017	0.017	0.000	0.000	0.000	0.000
117	H	117	HIS	1	0.808	0.893	37.107	0.028	0.028	0.000	0.000	0.000	0.000
118	H	118	LYS	1	0.969	1.006	35.735	-0.007	-0.007	0.000	0.000	0.000	0.000
119	H	119	ARG	1	1.021	1.028	32.335	0.000	0.000	0.000	0.000	0.000	0.000
120	H	120	ALA	0	-0.022	-0.006	31.518	-0.006	-0.006	0.000	0.000	0.000	0.000
121	H	121	LEU	0	-0.063	-0.015	32.979	-0.006	-0.006	0.000	0.000	0.000	0.000
122	H	122	GLU	-1	-0.841	-0.921	28.273	-0.008	-0.008	0.000	0.000	0.000	0.000
123	H	123	ARG	1	0.914	0.930	28.167	0.058	0.058	0.000	0.000	0.000	0.000
124	H	124	ALA	0	-0.071	-0.042	29.317	-0.011	-0.011	0.000	0.000	0.000	0.000
125	H	125	GLU	-1	-0.797	-0.877	29.144	-0.043	-0.043	0.000	0.000	0.000	0.000
126	H	126	VAL	0	0.047	0.037	23.922	-0.005	-0.005	0.000	0.000	0.000	0.000
127	H	127	ARG	1	0.749	0.828	25.389	0.118	0.118	0.000	0.000	0.000	0.000
128	H	128	LEU	0	-0.035	-0.035	27.609	-0.003	-0.003	0.000	0.000	0.000	0.000
129	H	129	GLN	0	-0.061	-0.034	25.020	0.000	0.000	0.000	0.000	0.000	0.000
130	H	130	VAL	0	0.001	0.000	20.730	-0.002	-0.002	0.000	0.000	0.000	0.000
131	H	131	ALA	0	-0.050	-0.017	22.508	-0.021	-0.021	0.000	0.000	0.000	0.000
132	H	132	ASN	0	-0.064	-0.026	23.445	-0.009	-0.009	0.000	0.000	0.000	0.000
133	H	133	SER	0	-0.017	-0.003	18.497	-0.004	-0.004	0.000	0.000	0.000	0.000
134	H	134	LYS	1	0.877	0.942	20.513	0.196	0.196	0.000	0.000	0.000	0.000
135	H	135	SER	0	-0.013	0.004	15.724	-0.018	-0.018	0.000	0.000	0.000	0.000

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