FMO DATABASE

FMODB ID: V5K71

Calculation Name: 4QJF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QJF

Chain ID: B

ChEMBL ID:

UniProt ID: Q5JIY4

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	OptAll
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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1032050.182095
FMO2-HF: Nuclear repulsion	981369.831653
FMO2-HF: Total energy	-50680.350442
FMO2-MP2: Total energy	-50828.597863

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-4.933	-1.048	3.263	-2.422	-4.726	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.008

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	B	3	GLY	0	0.024	0.017	3.005	-2.129	0.817	0.142	-1.551	-1.537	-0.003
4	B	4	ARG	1	0.918	0.948	4.155	0.673	0.809	0.000	-0.047	-0.089	0.000
5	B	5	LYS	1	0.913	0.940	2.954	-0.818	-0.233	0.206	-0.213	-0.578	0.000
6	B	6	LYS	1	0.938	0.973	2.096	-5.946	-5.678	2.897	-0.808	-2.357	-0.001
7	B	7	LEU	0	-0.060	-0.042	3.423	0.170	0.120	0.018	0.197	-0.165	0.000
8	B	8	GLU	-1	-0.814	-0.875	7.183	0.395	0.395	0.000	0.000	0.000	0.000
9	B	9	GLU	-1	-0.877	-0.913	7.898	2.659	2.659	0.000	0.000	0.000	0.000
10	B	10	HIS	1	0.826	0.867	9.832	-0.588	-0.588	0.000	0.000	0.000	0.000
11	B	11	TYR	0	-0.062	-0.039	11.177	0.005	0.005	0.000	0.000	0.000	0.000
12	B	12	ILE	0	-0.053	-0.023	15.359	-0.070	-0.070	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.026	-0.005	18.032	0.005	0.005	0.000	0.000	0.000	0.000
14	B	14	ILE	0	-0.010	-0.025	20.855	-0.021	-0.021	0.000	0.000	0.000	0.000
15	B	15	ALA	0	0.019	0.000	22.298	-0.029	-0.029	0.000	0.000	0.000	0.000
16	B	16	GLU	-1	-0.761	-0.844	20.537	0.246	0.246	0.000	0.000	0.000	0.000
17	B	17	ALA	0	-0.001	-0.009	18.778	-0.028	-0.028	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.811	0.882	19.998	-0.071	-0.071	0.000	0.000	0.000	0.000
19	B	19	GLU	-1	-0.805	-0.865	23.293	0.034	0.034	0.000	0.000	0.000	0.000
20	B	20	LEU	0	-0.014	-0.010	17.324	-0.028	-0.028	0.000	0.000	0.000	0.000
21	B	21	LEU	0	-0.028	-0.009	17.506	-0.045	-0.045	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.790	-0.855	20.818	-0.017	-0.017	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.797	0.871	20.069	0.101	0.101	0.000	0.000	0.000	0.000
24	B	24	ARG	1	0.834	0.904	18.333	0.282	0.282	0.000	0.000	0.000	0.000
25	B	25	HIS	0	-0.013	-0.015	21.367	-0.031	-0.031	0.000	0.000	0.000	0.000
26	B	26	ALA	0	-0.038	-0.020	24.120	-0.004	-0.004	0.000	0.000	0.000	0.000
27	B	27	GLU	-1	-0.863	-0.902	21.452	-0.182	-0.182	0.000	0.000	0.000	0.000
28	B	28	GLY	0	-0.004	-0.015	23.724	-0.031	-0.031	0.000	0.000	0.000	0.000
29	B	29	LEU	0	-0.047	-0.016	25.899	0.011	0.011	0.000	0.000	0.000	0.000
30	B	30	ALA	0	-0.031	0.005	24.801	-0.003	-0.003	0.000	0.000	0.000	0.000
31	B	31	GLU	-1	-0.969	-0.990	26.791	-0.175	-0.175	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.079	-0.039	27.714	-0.002	-0.002	0.000	0.000	0.000	0.000
33	B	33	PRO	0	-0.013	-0.003	23.238	-0.006	-0.006	0.000	0.000	0.000	0.000
34	B	34	GLU	-1	-0.800	-0.889	24.866	-0.195	-0.195	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.958	-0.980	19.746	-0.403	-0.403	0.000	0.000	0.000	0.000
36	B	36	PRO	0	0.040	0.015	21.970	0.010	0.010	0.000	0.000	0.000	0.000
37	B	37	MET	0	-0.024	0.008	19.066	-0.031	-0.031	0.000	0.000	0.000	0.000
38	B	38	PHE	0	0.005	0.001	13.416	0.014	0.014	0.000	0.000	0.000	0.000
39	B	39	TYR	0	0.018	0.009	18.946	0.035	0.035	0.000	0.000	0.000	0.000
40	B	40	GLU	-1	-0.827	-0.931	15.553	-0.196	-0.196	0.000	0.000	0.000	0.000
41	B	41	ALA	0	-0.008	0.004	16.261	0.044	0.044	0.000	0.000	0.000	0.000
42	B	42	ARG	1	0.847	0.906	17.939	0.129	0.129	0.000	0.000	0.000	0.000
43	B	43	VAL	0	0.033	0.020	20.926	0.024	0.024	0.000	0.000	0.000	0.000
44	B	44	SER	0	-0.020	-0.013	18.171	0.038	0.038	0.000	0.000	0.000	0.000
45	B	45	LEU	0	-0.015	0.006	20.261	0.028	0.028	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.836	-0.913	22.660	-0.036	-0.036	0.000	0.000	0.000	0.000
47	B	47	HIS	0	-0.019	-0.007	22.500	0.008	0.008	0.000	0.000	0.000	0.000
48	B	48	ALA	0	0.040	0.011	22.130	0.013	0.013	0.000	0.000	0.000	0.000
49	B	49	GLH	0	-0.055	-0.070	24.216	0.012	0.012	0.000	0.000	0.000	0.000
50	B	50	ARG	1	0.869	0.943	27.380	-0.058	-0.058	0.000	0.000	0.000	0.000
51	B	51	PHE	0	-0.045	-0.027	25.653	0.004	0.004	0.000	0.000	0.000	0.000
52	B	52	ALA	0	-0.003	0.012	26.110	0.018	0.018	0.000	0.000	0.000	0.000
53	B	53	LYS	1	0.821	0.902	27.394	-0.178	-0.178	0.000	0.000	0.000	0.000
54	B	54	LEU	0	0.032	0.036	29.066	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	55	LYS	1	0.909	0.951	29.466	-0.078	-0.078	0.000	0.000	0.000	0.000
56	B	56	PRO	0	0.037	0.008	25.327	0.011	0.011	0.000	0.000	0.000	0.000
57	B	57	GLU	-1	-0.831	-0.911	26.221	0.112	0.112	0.000	0.000	0.000	0.000
58	B	58	GLN	0	0.000	0.000	28.209	0.006	0.006	0.000	0.000	0.000	0.000
59	B	59	ALA	0	-0.009	-0.001	25.446	0.009	0.009	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.766	0.855	22.033	-0.087	-0.087	0.000	0.000	0.000	0.000
61	B	61	GLU	-1	-0.732	-0.826	24.981	0.142	0.142	0.000	0.000	0.000	0.000
62	B	62	LEU	0	-0.013	0.009	27.931	0.009	0.009	0.000	0.000	0.000	0.000
63	B	63	LYS	1	0.833	0.894	19.062	-0.310	-0.310	0.000	0.000	0.000	0.000
64	B	64	GLU	-1	-0.929	-0.981	23.484	0.216	0.216	0.000	0.000	0.000	0.000
65	B	65	LYS	1	0.805	0.884	25.190	-0.132	-0.132	0.000	0.000	0.000	0.000
66	B	66	LEU	0	-0.016	-0.007	26.559	0.000	0.000	0.000	0.000	0.000	0.000
67	B	67	MET	0	-0.044	-0.021	20.069	0.015	0.015	0.000	0.000	0.000	0.000
68	B	68	GLY	0	-0.055	-0.011	25.143	0.006	0.006	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.059	-0.008	28.056	-0.014	-0.014	0.000	0.000	0.000	0.000
70	B	70	PHE	0	0.019	-0.011	28.409	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	ASP	-1	-0.921	-0.950	25.767	0.292	0.292	0.000	0.000	0.000	0.000
72	B	72	TRP	0	0.038	0.013	24.201	0.041	0.041	0.000	0.000	0.000	0.000
73	B	73	ILE	0	-0.051	-0.007	24.088	0.036	0.036	0.000	0.000	0.000	0.000
74	B	74	ASN	0	0.032	0.007	19.228	0.046	0.046	0.000	0.000	0.000	0.000
75	B	75	GLU	-1	-0.736	-0.867	16.009	0.549	0.549	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.748	0.834	15.398	-0.695	-0.695	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.011	0.007	18.363	-0.030	-0.030	0.000	0.000	0.000	0.000
78	B	78	ALA	0	0.004	0.014	21.946	-0.037	-0.037	0.000	0.000	0.000	0.000
79	B	79	ALA	0	0.004	-0.006	19.758	-0.035	-0.035	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.818	0.887	19.649	-0.412	-0.412	0.000	0.000	0.000	0.000
81	B	81	LEU	0	0.049	0.023	22.959	-0.030	-0.030	0.000	0.000	0.000	0.000
82	B	82	VAL	0	0.032	0.024	24.973	-0.027	-0.027	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.803	-0.873	21.712	0.270	0.270	0.000	0.000	0.000	0.000
84	B	84	ILE	0	-0.062	-0.037	25.388	-0.023	-0.023	0.000	0.000	0.000	0.000
85	B	85	LEU	0	-0.013	0.004	27.862	-0.020	-0.020	0.000	0.000	0.000	0.000
86	B	86	PRO	0	0.007	0.016	29.626	-0.010	-0.010	0.000	0.000	0.000	0.000
87	B	87	GLU	-1	-0.868	-0.913	32.467	0.115	0.115	0.000	0.000	0.000	0.000
88	B	88	ASP	-1	-0.837	-0.921	36.059	0.134	0.134	0.000	0.000	0.000	0.000
89	B	89	TYR	0	0.027	-0.018	34.882	0.007	0.007	0.000	0.000	0.000	0.000
90	B	90	LEU	0	-0.095	-0.043	35.077	0.012	0.012	0.000	0.000	0.000	0.000
91	B	91	ASP	-1	-0.808	-0.897	31.831	0.177	0.177	0.000	0.000	0.000	0.000
92	B	92	ILE	0	0.014	0.004	30.728	0.020	0.020	0.000	0.000	0.000	0.000
93	B	93	ARG	1	0.862	0.915	30.322	-0.148	-0.148	0.000	0.000	0.000	0.000
94	B	94	VAL	0	-0.045	-0.025	28.837	0.016	0.016	0.000	0.000	0.000	0.000
95	B	95	ILE	0	-0.032	-0.008	25.266	0.021	0.021	0.000	0.000	0.000	0.000
96	B	96	PHE	0	0.071	0.019	25.705	0.030	0.030	0.000	0.000	0.000	0.000
97	B	97	ALA	0	-0.021	0.007	27.413	0.012	0.012	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.770	0.864	23.551	-0.327	-0.327	0.000	0.000	0.000	0.000
99	B	99	GLU	-1	-0.739	-0.801	21.467	0.582	0.582	0.000	0.000	0.000	0.000
100	B	100	GLU	-1	-0.926	-0.974	22.210	0.402	0.402	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.085	-0.054	24.520	-0.024	-0.024	0.000	0.000	0.000	0.000
102	B	102	MET	0	-0.035	-0.020	27.897	0.009	0.009	0.000	0.000	0.000	0.000
103	B	103	PRO	0	0.007	0.023	29.679	-0.016	-0.016	0.000	0.000	0.000	0.000
104	B	104	THR	0	-0.028	-0.039	32.840	-0.012	-0.012	0.000	0.000	0.000	0.000
105	B	105	PRO	0	-0.016	-0.038	36.364	0.002	0.002	0.000	0.000	0.000	0.000
106	B	106	GLU	-1	-0.951	-0.956	38.734	0.129	0.129	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.705	-0.800	33.446	0.209	0.209	0.000	0.000	0.000	0.000
108	B	108	ALA	0	-0.042	-0.029	33.911	0.008	0.008	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.822	-0.911	34.973	0.129	0.129	0.000	0.000	0.000	0.000
110	B	110	GLU	-1	-0.907	-0.952	35.498	0.158	0.158	0.000	0.000	0.000	0.000
111	B	111	ILE	0	-0.035	-0.021	29.950	0.002	0.002	0.000	0.000	0.000	0.000
112	B	112	ILE	0	-0.033	-0.016	33.188	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	113	LYS	1	0.785	0.877	35.400	-0.129	-0.129	0.000	0.000	0.000	0.000
114	B	114	VAL	0	-0.043	-0.020	31.637	-0.007	-0.007	0.000	0.000	0.000	0.000
115	B	115	ILE	0	-0.063	-0.034	30.065	0.002	0.002	0.000	0.000	0.000	0.000
116	B	116	ASP	-1	-0.781	-0.869	33.855	0.118	0.118	0.000	0.000	0.000	0.000
117	B	117	GLU	-1	-0.893	-0.931	35.935	0.090	0.090	0.000	0.000	0.000	0.000
118	B	118	TYR	0	-0.104	-0.084	32.479	0.011	0.011	0.000	0.000	0.000	0.000
119	B	119	ARG	1	0.774	0.844	34.663	-0.139	-0.139	0.000	0.000	0.000	0.000
120	B	120	PRO	0	-0.007	-0.005	34.252	-0.007	-0.007	0.000	0.000	0.000	0.000
121	B	121	LEU	0	-0.061	-0.014	36.491	-0.008	-0.008	0.000	0.000	0.000	0.000
122	B	122	GLU	-1	-1.046	-1.012	38.242	0.048	0.048	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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