FMO DATABASE

FMODB ID: LJ2N9

Calculation Name: 4QXZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QXZ

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-06-20

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	146
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1413659.931387
FMO2-HF: Nuclear repulsion	1353629.044378
FMO2-HF: Total energy	-60030.887009
FMO2-MP2: Total energy	-60205.813561

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:-1:SER)

Summations of interaction energy for fragment #1(A:-1:SER)

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.
-11.518	-5.472	1.717	-3.538	-4.226	0.027

Interaction energy analysis for fragmet #1(A:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.016

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	1	MET	0	-0.045	-0.009	2.414	-8.579	-3.550	1.561	-3.118	-3.472	0.026
4	A	2	LYS	1	0.871	0.910	4.134	-0.602	-0.516	0.001	-0.043	-0.045	0.000
5	A	3	THR	0	-0.006	0.005	6.803	-0.246	-0.246	0.000	0.000	0.000	0.000
6	A	4	PHE	0	0.017	0.004	2.628	-0.664	0.267	0.155	-0.377	-0.709	0.001
7	A	5	LYS	1	0.884	0.941	7.758	0.130	0.130	0.000	0.000	0.000	0.000
8	A	6	ALA	0	0.022	0.014	10.380	-0.087	-0.087	0.000	0.000	0.000	0.000
9	A	7	VAL	0	-0.059	-0.041	12.293	0.057	0.057	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.836	0.888	14.611	0.136	0.136	0.000	0.000	0.000	0.000
11	A	9	PHE	0	0.035	0.025	15.790	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	10	GLN	0	-0.035	-0.045	18.269	0.021	0.021	0.000	0.000	0.000	0.000
13	A	11	ILE	0	0.028	0.028	19.804	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	12	VAL	0	-0.029	-0.009	21.359	0.019	0.019	0.000	0.000	0.000	0.000
15	A	13	ASN	0	0.043	0.025	24.113	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	14	GLU	-1	-0.781	-0.896	27.170	-0.108	-0.108	0.000	0.000	0.000	0.000
17	A	15	HIS	0	-0.029	-0.002	29.126	0.004	0.004	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.054	0.025	26.219	0.008	0.008	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.893	0.949	26.815	0.065	0.065	0.000	0.000	0.000	0.000
20	A	18	ILE	0	0.042	0.020	22.287	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	19	ILE	0	-0.026	-0.006	24.745	0.013	0.013	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.797	-0.857	20.517	-0.117	-0.117	0.000	0.000	0.000	0.000
23	A	21	TYR	0	-0.034	-0.029	22.138	0.015	0.015	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.883	-0.942	21.557	-0.069	-0.069	0.000	0.000	0.000	0.000
25	A	23	LEU	0	-0.087	-0.041	17.028	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.955	-0.969	20.982	-0.030	-0.030	0.000	0.000	0.000	0.000
27	A	25	ASP	-1	-0.877	-0.939	17.343	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	26	GLY	0	0.021	0.006	16.318	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	27	VAL	0	-0.067	-0.022	11.797	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	28	ILE	0	0.022	0.012	9.543	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	29	ILE	0	-0.028	-0.020	9.993	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	30	ASN	0	-0.008	-0.007	7.104	0.139	0.139	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.855	0.900	10.065	0.360	0.360	0.000	0.000	0.000	0.000
34	A	32	GLU	-1	-0.759	-0.852	9.244	-1.081	-1.081	0.000	0.000	0.000	0.000
35	A	33	GLU	-1	-0.927	-0.942	13.216	-0.160	-0.160	0.000	0.000	0.000	0.000
36	A	34	SER	0	-0.040	-0.025	15.926	0.062	0.062	0.000	0.000	0.000	0.000
37	A	35	GLY	0	0.003	0.017	16.564	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	36	THR	0	-0.027	-0.031	17.054	0.019	0.019	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.024	0.032	14.251	0.017	0.017	0.000	0.000	0.000	0.000
40	A	38	TRP	0	-0.016	-0.020	5.713	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	39	LEU	0	-0.025	-0.006	13.231	0.060	0.060	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.003	0.008	14.179	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.786	-0.868	15.730	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	42	ILE	0	-0.013	-0.002	16.981	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	43	VAL	0	-0.016	-0.011	19.329	0.011	0.011	0.000	0.000	0.000	0.000
46	A	44	ILE	0	0.037	0.022	22.199	0.001	0.001	0.000	0.000	0.000	0.000
47	A	45	SER	0	0.042	0.008	24.757	0.006	0.006	0.000	0.000	0.000	0.000
48	A	46	ASN	0	0.006	-0.014	28.517	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	47	GLU	-1	-0.835	-0.907	30.886	-0.056	-0.056	0.000	0.000	0.000	0.000
50	A	48	HIS	1	0.846	0.923	28.337	0.068	0.068	0.000	0.000	0.000	0.000
51	A	49	TYR	0	0.029	0.003	30.266	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	50	GLU	-1	-0.870	-0.946	31.424	-0.064	-0.064	0.000	0.000	0.000	0.000
53	A	51	THR	0	-0.013	0.007	29.526	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	52	PHE	0	0.024	0.001	24.037	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	53	LYS	1	0.811	0.889	28.690	0.072	0.072	0.000	0.000	0.000	0.000
56	A	54	GLU	-1	-0.909	-0.947	31.514	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	55	TYR	0	-0.018	-0.029	26.593	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	56	GLN	0	-0.026	-0.014	28.340	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	57	ASP	-1	-0.827	-0.896	29.352	-0.084	-0.084	0.000	0.000	0.000	0.000
60	A	58	ASN	0	-0.089	-0.047	31.931	0.006	0.006	0.000	0.000	0.000	0.000
61	A	59	GLU	-1	-0.977	-0.981	28.772	-0.131	-0.131	0.000	0.000	0.000	0.000
62	A	60	GLN	0	-0.080	-0.035	27.252	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	61	LEU	0	0.013	0.009	23.670	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.045	-0.013	22.391	0.014	0.014	0.000	0.000	0.000	0.000
65	A	63	ASP	-1	-0.709	-0.798	20.159	-0.248	-0.248	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.015	-0.013	16.602	0.021	0.021	0.000	0.000	0.000	0.000
67	A	65	ARG	1	0.735	0.840	15.745	0.189	0.189	0.000	0.000	0.000	0.000
68	A	66	VAL	0	0.013	0.005	12.397	0.033	0.033	0.000	0.000	0.000	0.000
69	A	67	VAL	0	0.000	0.020	11.946	-0.072	-0.072	0.000	0.000	0.000	0.000
70	A	68	ILE	0	0.063	0.028	6.425	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	69	THR	0	-0.022	-0.014	6.233	0.052	0.052	0.000	0.000	0.000	0.000
72	A	70	ARG	1	0.932	0.948	9.350	-0.075	-0.075	0.000	0.000	0.000	0.000
73	A	71	PRO	0	0.052	0.025	12.233	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	72	ALA	0	-0.006	-0.005	14.853	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	73	ASN	0	-0.070	-0.030	9.197	0.137	0.137	0.000	0.000	0.000	0.000
76	A	74	ASP	-1	-0.858	-0.938	11.809	-0.066	-0.066	0.000	0.000	0.000	0.000
77	A	75	PRO	0	-0.080	-0.039	11.273	-0.076	-0.076	0.000	0.000	0.000	0.000
78	A	76	ALA	0	0.005	0.019	9.193	0.001	0.001	0.000	0.000	0.000	0.000
79	A	77	LEU	0	-0.004	-0.003	11.273	0.060	0.060	0.000	0.000	0.000	0.000
80	A	78	PHE	0	-0.001	-0.019	9.957	-0.089	-0.089	0.000	0.000	0.000	0.000
81	A	79	GLU	-1	-0.870	-0.928	15.539	-0.189	-0.189	0.000	0.000	0.000	0.000
82	A	80	SER	0	-0.046	-0.037	18.250	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	81	THR	0	0.085	0.046	20.044	0.017	0.017	0.000	0.000	0.000	0.000
84	A	82	VAL	0	0.004	-0.002	22.093	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	83	LYS	1	0.839	0.911	21.142	0.208	0.208	0.000	0.000	0.000	0.000
86	A	84	SER	0	-0.018	-0.021	24.305	0.012	0.012	0.000	0.000	0.000	0.000
87	A	85	ILE	0	0.006	0.013	25.045	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	86	LYS	1	0.810	0.913	23.069	0.104	0.104	0.000	0.000	0.000	0.000
89	A	87	ASN	0	0.026	0.000	28.243	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	88	PHE	0	-0.003	-0.003	26.270	0.005	0.005	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.933	0.959	31.974	0.018	0.018	0.000	0.000	0.000	0.000
92	A	90	THR	0	0.030	0.016	31.743	0.000	0.000	0.000	0.000	0.000	0.000
93	A	91	THR	0	0.005	0.016	27.029	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	92	MET	0	-0.032	0.009	26.517	0.003	0.003	0.000	0.000	0.000	0.000
95	A	93	SER	0	-0.080	-0.060	22.957	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	94	ILE	0	0.030	0.013	22.639	0.005	0.005	0.000	0.000	0.000	0.000
97	A	95	VAL	0	-0.016	-0.006	19.773	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	96	PHE	0	0.043	0.003	18.425	0.010	0.010	0.000	0.000	0.000	0.000
99	A	97	GLU	-1	-0.806	-0.863	17.961	-0.270	-0.270	0.000	0.000	0.000	0.000
100	A	98	CYS	0	-0.071	-0.035	14.686	0.020	0.020	0.000	0.000	0.000	0.000
101	A	99	HIS	0	0.012	-0.015	15.036	-0.098	-0.098	0.000	0.000	0.000	0.000
102	A	100	ILE	0	-0.029	-0.008	8.994	0.016	0.016	0.000	0.000	0.000	0.000
103	A	101	TYR	0	-0.050	-0.062	13.173	0.012	0.012	0.000	0.000	0.000	0.000
104	A	102	THR	0	-0.006	-0.006	12.202	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	103	LEU	0	-0.006	0.003	13.851	0.029	0.029	0.000	0.000	0.000	0.000
106	A	104	ARG	1	0.775	0.856	16.943	0.149	0.149	0.000	0.000	0.000	0.000
107	A	105	GLN	0	0.043	-0.001	17.769	0.029	0.029	0.000	0.000	0.000	0.000
108	A	106	GLN	0	0.013	0.011	20.949	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	107	TYR	0	0.002	0.009	21.681	0.008	0.008	0.000	0.000	0.000	0.000
110	A	108	ALA	0	0.028	0.002	23.745	0.003	0.003	0.000	0.000	0.000	0.000
111	A	109	GLU	-1	-0.846	-0.940	26.155	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	110	SER	0	0.019	0.002	26.339	0.000	0.000	0.000	0.000	0.000	0.000
113	A	111	LEU	0	-0.031	-0.009	26.629	0.002	0.002	0.000	0.000	0.000	0.000
114	A	112	LEU	0	-0.050	-0.036	28.784	0.005	0.005	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.939	-0.965	31.668	-0.074	-0.074	0.000	0.000	0.000	0.000
116	A	114	GLN	0	0.042	0.015	30.240	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	115	LEU	0	-0.045	-0.040	31.256	0.004	0.004	0.000	0.000	0.000	0.000
118	A	116	ILE	0	-0.034	-0.015	34.448	0.005	0.005	0.000	0.000	0.000	0.000
119	A	117	ASP	-1	-0.896	-0.935	36.286	-0.061	-0.061	0.000	0.000	0.000	0.000
120	A	118	ASP	-1	-0.888	-0.921	34.768	-0.074	-0.074	0.000	0.000	0.000	0.000
121	A	119	GLY	0	-0.017	-0.005	38.051	0.002	0.002	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.072	-0.026	35.432	0.004	0.004	0.000	0.000	0.000	0.000
123	A	121	SER	0	0.023	-0.003	39.323	0.002	0.002	0.000	0.000	0.000	0.000
124	A	122	GLY	0	0.017	0.000	40.676	0.001	0.001	0.000	0.000	0.000	0.000
125	A	123	GLU	-1	-0.819	-0.902	39.013	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.768	-0.862	37.730	-0.039	-0.039	0.000	0.000	0.000	0.000
127	A	125	LEU	0	0.027	0.033	34.750	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	126	LYS	1	0.859	0.903	34.386	0.018	0.018	0.000	0.000	0.000	0.000
129	A	127	LYS	1	0.779	0.872	32.991	0.035	0.035	0.000	0.000	0.000	0.000
130	A	128	SER	0	-0.019	-0.024	32.137	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	129	PHE	0	0.053	0.029	28.638	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	130	ASN	0	0.008	-0.012	28.615	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	131	ARG	1	0.777	0.908	27.247	0.064	0.064	0.000	0.000	0.000	0.000
134	A	132	MET	0	0.014	0.019	26.111	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	133	MET	0	0.018	0.020	23.829	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	134	GLN	0	-0.013	-0.009	21.338	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	135	SER	0	-0.019	-0.020	21.100	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	136	LYS	1	0.858	0.934	18.276	0.083	0.083	0.000	0.000	0.000	0.000
139	A	137	PRO	0	-0.016	0.008	21.275	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	138	LYS	1	0.898	0.964	19.884	0.257	0.257	0.000	0.000	0.000	0.000
141	A	139	LEU	0	-0.014	0.010	23.987	0.013	0.013	0.000	0.000	0.000	0.000
142	A	140	LYS	1	0.819	0.876	26.985	0.076	0.076	0.000	0.000	0.000	0.000
143	A	141	ASP	-1	-0.783	-0.862	27.881	-0.130	-0.130	0.000	0.000	0.000	0.000
144	A	142	GLU	-1	-0.878	-0.917	22.524	-0.203	-0.203	0.000	0.000	0.000	0.000
145	A	143	LYS	1	0.797	0.889	26.730	0.128	0.128	0.000	0.000	0.000	0.000
146	A	144	LEU	0	0.001	0.009	29.532	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:SER)