FMO DATABASE

FMODB ID: 3J9ML

Calculation Name: 2QSJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QSJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LQW4

Base Structure: X-ray

Registration Date: 2023-09-21

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1079283.932755
FMO2-HF: Nuclear repulsion	1031089.819965
FMO2-HF: Total energy	-48194.11279
FMO2-MP2: Total energy	-48338.077946

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:LEU)

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

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.
-15.076	-11.1	7.932	-4.23	-7.678	-0.035

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.100 / q_NPA : -0.069

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

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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	3	VAL	0	-0.013	0.003	3.284	-2.350	0.193	0.065	-1.080	-1.528	-0.003
4	A	4	VAL	0	0.020	0.013	5.190	0.709	0.761	-0.001	-0.003	-0.048	0.000
5	A	5	LEU	0	0.017	0.017	8.532	0.057	0.057	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.037	-0.029	11.148	0.115	0.115	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.001	0.002	13.982	0.032	0.032	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.745	-0.893	17.302	-0.273	-0.273	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.807	-0.888	19.800	-0.249	-0.249	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.057	-0.017	21.798	0.042	0.042	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.009	-0.010	17.139	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.039	-0.034	18.754	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.021	0.022	18.524	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.900	0.960	15.269	0.337	0.337	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.014	-0.015	14.440	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.011	-0.007	14.935	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.034	0.016	13.947	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.898	0.932	8.903	0.395	0.395	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.062	-0.032	10.340	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.028	-0.012	12.105	0.042	0.042	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.001	-0.003	9.855	0.072	0.072	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.792	-0.886	6.382	-0.769	-0.769	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.053	-0.014	8.032	0.167	0.167	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.067	-0.030	10.805	0.105	0.105	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.011	0.005	7.510	0.070	0.070	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.010	-0.014	6.729	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.031	-0.015	2.784	0.038	0.402	0.353	-0.060	-0.656	0.002
28	A	28	MET	0	-0.004	0.027	2.364	-4.457	-5.189	6.923	-2.628	-3.563	-0.033
29	A	29	ARG	1	0.849	0.909	2.755	-0.108	1.597	0.592	-0.446	-1.852	-0.001
30	A	30	VAL	0	-0.028	-0.011	4.221	-0.161	-0.117	0.000	-0.013	-0.031	0.000
31	A	31	GLU	-1	-0.866	-0.917	6.451	-1.125	-1.125	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.024	-0.014	9.841	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.007	-0.001	13.590	0.016	0.016	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.965	-0.991	16.527	-0.259	-0.259	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.043	0.027	20.113	0.018	0.018	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.065	0.035	20.168	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.033	-0.015	20.834	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.901	-0.953	18.700	-0.323	-0.323	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.040	-0.025	16.420	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.022	-0.015	16.599	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.014	0.013	18.465	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.053	-0.032	9.110	0.032	0.032	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.004	-0.003	13.115	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.887	-0.950	15.151	-0.373	-0.373	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.136	-0.030	14.994	0.022	0.022	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.947	-0.990	13.693	-0.457	-0.457	0.000	0.000	0.000	0.000
47	A	47	ASN	0	-0.134	-0.060	9.851	-0.121	-0.121	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.009	-0.003	7.157	0.116	0.116	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.049	-0.040	7.603	-0.392	-0.392	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.816	-0.904	5.869	-4.175	-4.175	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.054	-0.026	9.280	0.398	0.398	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.007	0.006	11.201	-0.117	-0.117	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.042	-0.019	13.357	0.104	0.104	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.031	-0.001	15.804	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.816	-0.937	19.030	-0.246	-0.246	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.022	-0.015	21.672	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.037	-0.033	25.324	0.012	0.012	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.119	-0.057	27.991	0.018	0.018	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.084	-0.024	25.050	0.014	0.014	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.796	-0.906	23.598	-0.279	-0.279	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.008	-0.006	26.081	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.880	-0.940	26.093	-0.234	-0.234	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.033	0.010	26.258	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	64	ILE	0	0.026	0.006	26.160	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.939	-0.979	26.914	-0.238	-0.238	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.056	0.027	24.300	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.010	-0.001	21.591	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.039	-0.024	23.108	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.815	0.902	24.132	0.262	0.262	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.035	0.008	18.031	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.820	0.915	18.622	0.432	0.432	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.894	0.937	21.453	0.247	0.247	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.061	-0.017	16.380	0.015	0.015	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.811	-0.895	15.823	-0.628	-0.628	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.067	-0.033	18.005	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.132	-0.070	15.228	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.040	0.041	13.178	-0.190	-0.190	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.040	0.019	14.165	0.111	0.111	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.012	-0.011	15.188	-0.087	-0.087	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.027	0.011	17.116	0.074	0.074	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.007	-0.001	18.557	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.022	0.000	17.762	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.012	-0.024	21.340	0.012	0.012	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.001	0.004	24.913	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.860	-0.906	27.744	-0.162	-0.162	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.085	-0.063	28.590	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.834	-0.895	30.829	-0.133	-0.133	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.010	0.007	31.628	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.798	-0.882	32.971	-0.137	-0.137	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.039	0.026	28.130	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.004	-0.009	27.864	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.768	0.862	28.910	0.131	0.131	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.005	-0.015	30.952	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.004	-0.011	25.569	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.026	-0.018	25.441	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.937	-0.954	27.338	-0.155	-0.155	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.062	-0.029	26.863	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.012	-0.004	24.184	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	99	ALA	0	-0.019	-0.006	21.984	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.772	-0.882	18.504	-0.423	-0.423	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.023	-0.013	20.031	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.054	-0.020	21.357	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.005	-0.005	17.829	0.029	0.029	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.005	-0.013	22.102	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.894	0.922	21.514	0.267	0.267	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.089	-0.038	23.861	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.017	0.005	22.712	0.018	0.018	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.847	-0.936	22.999	-0.119	-0.119	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.002	-0.014	18.642	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.015	-0.001	18.126	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.018	0.019	19.280	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.013	0.019	15.244	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.011	0.002	13.965	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	114	HIS	0	-0.011	-0.011	14.883	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.013	0.002	17.082	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.005	-0.002	11.535	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.010	-0.013	12.486	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.002	0.007	13.556	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.017	-0.013	15.184	0.008	0.008	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.034	-0.015	8.880	-0.070	-0.070	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-1.033	-1.008	12.232	-0.046	-0.046	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.040	-0.009	14.476	0.055	0.055	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.981	-0.980	16.834	-0.118	-0.118	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.022	0.007	18.962	-0.043	-0.043	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.039	-0.015	20.497	0.035	0.035	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.013	-0.006	22.112	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.025	0.024	25.537	0.016	0.016	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.962	0.958	27.541	0.087	0.087	0.000	0.000	0.000	0.000
129	A	129	SER	0	-0.045	-0.010	30.594	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.036	0.018	30.256	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.056	-0.013	27.979	0.010	0.010	0.000	0.000	0.000	0.000

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