FMO DATABASE

FMODB ID: 49Z2N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1651930.19533
FMO2-HF: Nuclear repulsion	1588843.417745
FMO2-HF: Total energy	-63086.777585
FMO2-MP2: Total energy	-63272.067107

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.
-11.067	-9.581	15.513	-8.146	-8.852	-0.037

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 : 0.058 / q_NPA : 0.022

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	0.015	0.029	3.900	-0.859	1.036	-0.010	-0.987	-0.897	0.004
4	A	4	ASP	-1	-0.851	-0.928	5.970	-0.371	-0.371	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.006	0.016	8.577	0.153	0.153	0.000	0.000	0.000	0.000
6	A	6	HIS	1	0.831	0.885	9.225	0.756	0.756	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.007	0.006	11.504	0.102	0.102	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.013	0.001	12.717	-0.016	-0.016	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.005	0.003	14.035	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.006	0.000	16.808	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.020	-0.048	18.357	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.016	-0.003	21.393	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.030	-0.006	21.608	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.026	0.022	20.741	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.007	0.013	18.111	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.007	0.005	12.189	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.812	-0.872	11.987	-0.544	-0.544	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.006	-0.005	8.606	0.037	0.037	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.828	-0.904	5.671	-1.758	-1.758	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.025	0.012	5.314	-0.702	-0.702	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.766	-0.892	1.886	-12.015	-16.008	13.746	-5.568	-4.186	-0.042
22	A	22	LYS	1	0.893	0.928	4.161	1.634	1.884	0.001	-0.089	-0.161	0.000
23	A	23	GLN	0	-0.001	-0.006	6.651	0.086	0.086	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.840	0.921	3.330	2.080	2.580	0.006	-0.189	-0.317	0.000
25	A	25	ALA	0	0.011	0.023	6.515	0.421	0.421	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.027	0.023	8.035	-0.091	-0.091	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.003	0.003	10.737	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.013	-0.043	9.047	0.065	0.065	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.032	-0.016	7.083	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.061	-0.034	9.934	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.010	-0.001	13.635	0.053	0.053	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.003	-0.005	11.454	0.017	0.017	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.017	-0.004	12.026	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.803	-0.884	14.551	-0.264	-0.264	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.033	0.009	16.299	0.053	0.053	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.042	-0.021	14.821	0.028	0.028	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.011	-0.009	17.799	0.020	0.020	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.071	-0.055	20.303	0.026	0.026	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.017	0.008	21.730	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.066	-0.009	20.360	0.018	0.018	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.011	-0.027	15.042	0.015	0.015	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.054	0.057	20.407	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.015	-0.015	23.235	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.088	-0.044	20.910	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.003	-0.013	22.625	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.015	-0.006	15.359	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.015	0.000	20.348	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.929	0.949	19.596	-0.151	-0.151	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.016	-0.007	20.066	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.010	0.008	19.686	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.053	0.021	19.705	0.026	0.026	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.009	0.001	19.132	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.009	0.009	16.965	0.032	0.032	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.052	-0.020	14.976	0.045	0.045	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.005	0.025	14.862	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.043	0.002	15.253	0.043	0.043	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.022	0.015	17.004	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.028	0.018	17.882	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.006	-0.003	18.895	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.010	0.000	21.960	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.028	0.007	24.617	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.833	-0.924	27.177	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.057	-0.017	28.978	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.001	0.006	26.621	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.022	0.015	29.821	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.008	-0.003	25.405	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.848	0.922	24.204	0.087	0.087	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.927	0.945	25.214	0.069	0.069	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.017	0.026	21.738	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.003	-0.003	20.408	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.006	-0.021	22.632	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.020	0.002	19.927	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.028	-0.005	13.708	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.839	0.913	13.001	0.062	0.062	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.029	-0.035	13.394	0.023	0.023	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.729	-0.863	9.775	-0.319	-0.319	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.019	0.007	9.857	0.088	0.088	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.903	-0.948	10.901	0.346	0.346	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.036	-0.027	6.537	0.410	0.410	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.007	0.001	8.098	0.025	0.025	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.105	-0.052	2.577	-0.251	0.429	1.226	-0.647	-1.259	0.002
82	A	82	ARG	1	0.946	0.976	5.793	-1.983	-1.983	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.033	-0.027	6.725	0.513	0.513	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.003	0.000	6.471	-0.070	-0.070	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.748	0.828	8.222	-0.265	-0.265	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.009	-0.014	7.621	0.122	0.122	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.047	-0.033	3.902	-0.479	-0.354	0.000	-0.023	-0.102	0.000
88	A	88	ILE	0	-0.032	-0.013	5.869	-0.246	-0.246	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.039	0.017	6.695	0.117	0.117	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.016	0.001	9.289	-0.145	-0.145	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.003	-0.007	12.279	0.072	0.072	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.756	0.877	15.716	-0.256	-0.256	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.028	18.413	0.010	0.010	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.050	0.017	20.888	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.810	-0.882	22.042	0.091	0.091	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.868	0.913	17.713	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.774	-0.866	17.374	0.078	0.078	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.047	-0.025	19.108	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.033	0.023	15.295	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.023	-0.005	17.393	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.011	0.007	16.807	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.025	0.025	16.433	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.016	0.024	12.211	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.043	-0.031	12.475	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.019	0.006	9.880	0.010	0.010	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.006	0.016	8.902	-0.196	-0.196	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.016	0.005	10.855	0.028	0.028	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.009	0.016	13.561	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.828	-0.917	10.858	0.885	0.885	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.046	-0.037	12.704	-0.105	-0.105	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.028	-0.005	12.748	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.056	-0.021	13.716	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.025	0.000	13.650	-0.066	-0.066	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.766	-0.888	11.024	1.191	1.191	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.047	-0.012	12.654	-0.135	-0.135	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.018	0.000	14.558	0.034	0.034	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.040	-0.027	17.913	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.911	0.946	21.006	-0.261	-0.261	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.771	-0.876	18.511	0.245	0.245	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.002	0.009	14.277	0.031	0.031	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.055	0.044	14.442	0.054	0.054	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.058	-0.038	12.790	-0.099	-0.099	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.027	0.010	9.815	0.178	0.178	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.039	0.027	4.051	-0.242	-0.152	-0.001	-0.015	-0.074	0.000
125	A	125	PHE	0	-0.017	-0.016	4.953	0.041	0.041	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.016	0.006	2.755	-1.880	-1.483	0.119	-0.226	-0.290	-0.001
127	A	127	LYS	1	0.827	0.932	2.814	2.052	3.599	0.427	-0.391	-1.583	0.000
128	A	128	VAL	0	0.022	0.015	4.555	-0.380	-0.385	-0.001	-0.011	0.017	0.000
129	A	129	VAL	0	-0.081	-0.040	6.988	0.029	0.029	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.845	0.888	9.360	0.394	0.394	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.122	0.075	12.928	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	132	MET	0	-0.004	0.015	10.588	0.019	0.019	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.859	-0.920	13.390	0.013	0.013	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.052	0.033	16.862	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.025	0.006	13.834	0.009	0.009	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.786	-0.866	15.716	0.205	0.205	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.854	0.938	17.549	-0.070	-0.070	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.012	-0.001	17.546	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.067	-0.057	17.846	0.009	0.009	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.020	-0.022	19.902	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.031	0.002	23.299	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.021	0.018	25.511	0.008	0.008	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.014	-0.002	26.018	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.070	-0.034	29.000	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.873	-0.941	30.811	0.080	0.080	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.004	0.001	33.135	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.050	0.026	33.813	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.000	-0.004	30.166	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.010	-0.020	28.786	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.041	-0.018	28.400	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.002	0.004	23.937	0.011	0.011	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.009	0.015	24.555	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.007	0.000	24.128	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.000	-0.007	27.071	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.866	0.923	28.441	0.014	0.014	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.017	-0.004	24.975	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.012	0.015	21.358	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.026	0.011	22.521	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.003	-0.002	17.794	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.009	0.005	21.587	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.005	-0.012	21.945	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.014	0.007	17.052	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.013	-0.011	17.470	0.011	0.011	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.035	0.016	14.757	-0.048	-0.048	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.041	-0.016	14.323	0.055	0.055	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.002	0.005	16.278	-0.052	-0.052	0.000	0.000	0.000	0.000

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