FMO DATABASE

FMODB ID: K95Y3

Calculation Name: 1J2A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J2A

Chain ID: A

ChEMBL ID:

UniProt ID: P0AFL3

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	166
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1646869.19643
FMO2-HF: Nuclear repulsion	1583782.674425
FMO2-HF: Total energy	-63086.522006
FMO2-MP2: Total energy	-63271.761931

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:ALA)

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

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.
-12.404	-11.206	16.534	-8.238	-9.496	-0.036

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.011

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	3	GLY	0	0.033	0.016	3.807	-1.533	0.635	-0.010	-1.093	-1.065	0.007
4	A	4	ASP	-1	-0.879	-0.934	5.401	-0.254	-0.254	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.005	0.017	8.071	0.207	0.207	0.000	0.000	0.000	0.000
6	A	6	HIS	1	0.830	0.887	8.844	0.791	0.791	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.004	0.011	10.865	0.121	0.121	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.012	0.002	12.283	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.005	-0.006	13.366	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.006	0.008	16.191	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.009	-0.035	17.969	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.017	-0.005	20.834	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.041	-0.015	21.249	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.033	0.024	20.272	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.005	0.002	17.584	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.009	0.005	11.668	0.020	0.020	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.828	-0.877	11.317	-0.512	-0.512	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.001	-0.008	8.041	0.052	0.052	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.856	-0.908	5.408	-1.724	-1.724	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.011	-0.007	4.737	-0.909	-0.877	-0.001	-0.012	-0.018	0.000
21	A	21	ASP	-1	-0.800	-0.927	1.804	-11.570	-15.398	13.677	-5.644	-4.205	-0.043
22	A	22	LYS	1	0.888	0.929	3.917	1.874	2.176	0.002	-0.126	-0.178	0.000
23	A	23	GLN	0	-0.008	-0.010	6.600	0.152	0.152	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.919	0.979	3.757	0.858	1.069	0.000	-0.030	-0.181	0.000
25	A	25	ALA	0	-0.001	0.007	6.309	0.514	0.514	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.021	0.021	7.740	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.001	0.000	10.542	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.020	-0.042	8.804	0.067	0.067	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.022	-0.012	6.809	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.067	-0.029	9.755	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.020	0.008	13.393	0.057	0.057	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.002	-0.011	11.218	0.020	0.020	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.013	-0.010	11.779	0.026	0.026	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.831	-0.891	14.320	-0.270	-0.270	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.025	0.003	16.218	0.051	0.051	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.054	-0.032	14.342	0.029	0.029	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.010	0.000	17.414	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.065	-0.039	19.857	0.028	0.028	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.005	0.006	21.353	0.021	0.021	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.056	-0.015	20.020	0.021	0.021	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.020	-0.034	15.253	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.028	0.031	20.375	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.007	-0.006	23.120	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.072	-0.032	20.895	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.003	-0.010	22.227	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.011	0.006	15.180	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.001	-0.006	20.525	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.929	0.956	19.892	-0.167	-0.167	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.011	0.000	19.987	0.012	0.012	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.009	0.013	19.831	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.070	0.028	19.722	0.027	0.027	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.012	-0.004	19.106	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.004	0.006	17.185	0.034	0.034	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.053	-0.019	14.655	0.046	0.046	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.005	0.028	14.811	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.052	0.003	15.200	0.040	0.040	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.022	0.008	16.863	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.016	0.022	17.863	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.010	-0.003	19.035	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.017	-0.004	22.153	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.032	0.011	24.659	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.882	-0.959	27.157	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.064	-0.027	28.547	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.002	0.007	26.723	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.001	0.011	29.878	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.007	0.001	25.904	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.873	0.937	24.138	0.076	0.076	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.928	0.955	25.853	0.067	0.067	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.006	0.021	21.770	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.007	-0.013	20.686	0.017	0.017	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.005	-0.017	22.360	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.016	-0.001	19.895	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.020	0.005	13.585	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.868	0.935	13.168	0.091	0.091	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.035	-0.041	13.976	0.028	0.028	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.754	-0.877	10.094	-0.279	-0.279	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.008	-0.006	10.294	0.104	0.104	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.937	-0.946	11.683	0.346	0.346	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.010	-0.013	6.636	0.302	0.302	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.026	-0.018	8.142	0.035	0.035	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.112	-0.052	2.890	-0.157	0.526	0.679	-0.445	-0.917	0.001
82	A	82	ARG	1	0.970	0.991	6.091	-1.609	-1.609	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.042	-0.038	6.779	0.450	0.450	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.008	0.009	6.619	-0.120	-0.120	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.757	0.835	8.538	-0.306	-0.306	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.016	-0.016	7.863	0.157	0.157	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.041	-0.025	4.236	-0.300	-0.206	-0.001	-0.015	-0.079	0.000
88	A	88	ILE	0	-0.032	-0.009	5.781	-0.296	-0.296	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.039	0.015	7.133	0.185	0.185	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.020	-0.002	9.698	-0.164	-0.164	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.004	-0.008	12.579	0.059	0.059	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.789	0.903	16.076	-0.254	-0.254	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.025	18.723	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.035	0.007	21.397	0.015	0.015	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.850	-0.916	22.676	0.086	0.086	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.911	0.955	18.525	-0.083	-0.083	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.802	-0.884	17.913	0.080	0.080	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.003	-0.015	19.533	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.014	0.016	15.621	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.028	0.008	17.693	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.019	0.008	16.775	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.010	0.019	16.591	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.027	0.033	12.209	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.023	-0.028	12.602	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.022	0.009	9.750	0.042	0.042	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.012	0.007	9.174	-0.199	-0.199	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.008	-0.003	10.977	0.040	0.040	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.005	0.004	13.292	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.843	-0.920	11.029	0.901	0.901	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.053	-0.039	12.427	-0.139	-0.139	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.055	0.015	13.344	0.021	0.021	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.046	-0.019	14.327	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.029	-0.007	13.950	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.778	-0.882	11.143	1.103	1.103	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.050	-0.009	13.188	-0.117	-0.117	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.010	-0.001	15.131	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.048	-0.031	18.226	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.922	0.954	21.715	-0.249	-0.249	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.774	-0.890	19.189	0.239	0.239	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.010	0.000	14.715	0.030	0.030	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.059	0.043	15.284	0.052	0.052	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.081	-0.051	13.265	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.049	0.022	9.993	0.157	0.157	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.045	0.032	4.515	-0.146	-0.085	-0.001	-0.007	-0.053	0.000
125	A	125	PHE	0	-0.011	-0.017	4.902	0.132	0.132	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.037	0.014	2.837	-1.894	-1.560	0.094	-0.168	-0.260	-0.001
127	A	127	LYS	1	0.820	0.932	2.389	1.127	2.266	2.094	-0.676	-2.558	0.000
128	A	128	VAL	0	0.000	0.005	4.029	-0.537	-0.535	0.001	-0.022	0.018	0.000
129	A	129	VAL	0	-0.084	-0.037	6.627	0.148	0.148	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.879	0.909	8.677	0.344	0.344	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.124	0.068	12.219	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	132	MET	0	0.008	0.019	10.608	0.022	0.022	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.879	-0.927	13.324	0.058	0.058	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.061	0.034	16.500	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.013	0.006	13.612	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.801	-0.875	15.668	0.244	0.244	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.870	0.932	17.706	-0.106	-0.106	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.011	0.005	17.345	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.067	-0.054	18.069	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.041	-0.026	20.109	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.035	0.004	23.479	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.023	0.013	25.621	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.016	-0.007	25.690	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.119	-0.052	28.859	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.873	-0.953	30.768	0.087	0.087	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.012	0.001	32.982	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.022	0.027	34.487	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.001	-0.012	30.741	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.019	-0.021	28.849	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.020	-0.007	28.679	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.014	0.016	24.170	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.014	0.012	24.836	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.009	0.012	24.181	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.011	0.006	27.179	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.951	0.966	28.562	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.030	-0.007	24.683	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.018	0.016	20.994	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.017	0.003	22.564	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.015	-0.001	17.363	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.014	0.004	21.083	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.042	-0.030	21.487	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.006	0.011	16.755	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.015	0.005	17.129	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.031	0.018	14.122	-0.045	-0.045	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.056	-0.022	14.136	0.055	0.055	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.005	0.005	16.126	-0.056	-0.056	0.000	0.000	0.000	0.000

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