FMO DATABASE

FMODB ID: QY6RY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1646113.283138
FMO2-HF: Nuclear repulsion	1583027.395634
FMO2-HF: Total energy	-63085.887504
FMO2-MP2: Total energy	-63271.191381

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.
-14.354	-16.346	20.592	-8.925	-9.672	-0.047

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 : 0.004 / q_NPA : -0.031

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	0.022	-0.001	3.783	-1.007	0.257	0.002	-0.467	-0.798	0.001
4	A	4	ASP	-1	-0.939	-0.958	5.178	-0.199	-0.079	-0.001	-0.006	-0.112	0.000
5	A	5	PRO	0	-0.005	0.001	8.289	0.122	0.122	0.000	0.000	0.000	0.000
6	A	6	HIS	1	0.845	0.918	9.092	0.293	0.293	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.005	0.011	10.894	0.002	0.002	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.007	0.001	12.303	0.037	0.037	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.007	-0.008	13.409	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.027	0.017	16.211	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.021	-0.041	18.043	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.014	-0.008	20.846	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.041	-0.016	21.234	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.027	0.021	20.266	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.003	0.010	17.581	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.009	0.005	11.754	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.865	-0.915	11.193	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.014	-0.020	8.028	0.058	0.058	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.908	-0.946	5.220	-1.056	-1.056	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.005	-0.018	4.770	0.381	0.422	-0.001	-0.010	-0.031	0.000
21	A	21	ASP	-1	-0.774	-0.914	1.879	-14.033	-17.352	13.958	-6.341	-4.298	-0.049
22	A	22	LYS	1	0.970	0.976	4.083	0.335	0.517	0.000	-0.054	-0.129	0.000
23	A	23	GLN	0	-0.010	-0.016	6.382	0.046	0.046	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.920	0.980	4.091	2.383	2.536	-0.001	-0.016	-0.136	0.000
25	A	25	ALA	0	0.006	0.012	6.370	0.274	0.274	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.004	0.013	8.020	0.114	0.114	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.002	-0.012	10.719	0.028	0.028	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.032	-0.032	9.668	0.022	0.022	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.017	-0.010	7.469	0.030	0.030	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.065	-0.024	10.495	-0.055	-0.055	0.000	0.000	0.000	0.000
31	A	31	ASN	0	0.020	0.010	14.006	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.001	-0.009	12.123	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.005	-0.014	12.587	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.852	-0.911	15.169	0.034	0.034	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.029	-0.012	17.312	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.054	-0.029	14.890	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.010	-0.002	18.079	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.063	-0.015	20.698	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.023	0.013	22.028	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.072	-0.022	20.748	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.013	-0.031	15.870	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.025	0.037	20.619	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.008	-0.005	23.154	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.070	-0.037	20.948	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.009	-0.004	22.266	0.004	0.004	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.004	0.000	15.327	0.014	0.014	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.001	-0.011	20.546	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.918	0.955	20.055	-0.215	-0.215	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.003	0.002	19.978	0.029	0.029	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.014	0.013	19.836	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.067	0.029	19.719	0.023	0.023	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.004	-0.004	19.088	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.004	0.006	17.193	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.047	-0.022	14.688	0.043	0.043	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.008	0.027	14.523	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	56	GLN	0	0.056	0.008	15.217	0.054	0.054	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.023	0.006	16.895	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.016	0.023	17.906	0.020	0.020	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.015	-0.003	19.174	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.020	-0.005	22.437	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.038	0.012	24.692	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.872	-0.957	27.166	0.094	0.094	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.038	-0.011	28.574	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.007	0.002	27.292	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.017	0.003	29.909	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.008	0.001	26.457	0.016	0.016	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.868	0.930	24.536	-0.118	-0.118	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.954	0.974	26.546	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.004	0.008	22.745	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.009	-0.015	21.720	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.018	-0.028	23.293	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.012	0.002	20.771	0.009	0.009	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.010	0.008	14.365	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.926	0.966	14.561	0.033	0.033	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.041	-0.041	13.898	0.049	0.049	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.757	-0.889	10.393	0.109	0.109	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.018	-0.016	10.137	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.954	-0.952	10.997	-0.071	-0.071	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.015	0.005	6.644	-0.207	-0.207	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.028	-0.023	7.723	-0.273	-0.273	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.133	-0.059	2.905	-1.014	-0.299	0.292	-0.279	-0.727	0.000
82	A	82	ARG	1	0.978	0.991	5.743	0.281	0.281	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.029	-0.025	6.971	0.337	0.337	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.021	0.000	6.406	-0.058	-0.058	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.826	0.890	8.522	-0.157	-0.157	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.022	-0.017	7.833	0.055	0.055	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.045	-0.027	4.174	0.052	0.144	-0.001	-0.016	-0.075	0.000
88	A	88	ILE	0	-0.022	-0.003	5.807	-0.436	-0.436	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.037	0.013	7.317	0.452	0.452	0.000	0.000	0.000	0.000
90	A	90	MET	0	-0.022	-0.002	10.005	-0.101	-0.101	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.011	-0.008	13.229	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.803	0.909	16.548	-0.183	-0.183	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.039	-0.019	19.153	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.028	-0.005	21.560	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.856	-0.908	22.827	0.077	0.077	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.978	1.004	18.420	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.845	-0.921	18.150	0.100	0.100	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.006	-0.024	19.914	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.010	0.014	16.417	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.038	0.018	18.404	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.016	0.002	17.693	0.018	0.018	0.000	0.000	0.000	0.000
102	A	102	GLN	0	0.016	0.024	17.189	0.033	0.033	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.028	0.034	12.378	0.023	0.023	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.021	-0.027	12.630	-0.067	-0.067	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.013	0.008	9.783	0.128	0.128	0.000	0.000	0.000	0.000
106	A	106	ASN	0	-0.019	-0.001	9.152	-0.231	-0.231	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.015	0.002	10.967	0.057	0.057	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.005	-0.004	13.277	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.859	-0.935	11.355	0.382	0.382	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.060	-0.038	12.538	-0.084	-0.084	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.057	0.016	13.519	0.010	0.010	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.057	-0.022	14.495	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.028	-0.007	13.779	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.786	-0.890	11.106	0.289	0.289	0.000	0.000	0.000	0.000
115	A	115	HIS	0	-0.044	-0.006	12.427	-0.044	-0.044	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.013	-0.001	14.301	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.043	-0.032	17.562	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.913	0.952	20.947	-0.048	-0.048	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.815	-0.904	19.008	0.124	0.124	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.003	-0.005	14.735	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.060	0.044	14.716	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.061	-0.040	13.165	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.047	0.021	10.082	0.030	0.030	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.046	0.034	4.466	0.104	0.164	-0.001	-0.008	-0.050	0.000
125	A	125	PHE	0	-0.005	-0.017	5.702	-0.066	-0.066	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.056	0.021	3.461	-0.358	0.016	0.040	-0.195	-0.219	0.001
127	A	127	LYS	1	0.861	0.963	2.002	-0.617	-2.296	6.304	-1.509	-3.115	0.000
128	A	128	VAL	0	0.008	0.008	4.033	-0.469	-0.464	0.001	-0.024	0.018	0.000
129	A	129	VAL	0	-0.083	-0.042	6.545	0.016	0.016	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.926	0.948	8.656	-0.138	-0.138	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.114	0.063	12.201	0.020	0.020	0.000	0.000	0.000	0.000
132	A	132	MET	0	0.006	0.016	10.601	0.036	0.036	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.878	-0.929	13.303	0.179	0.179	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.030	0.014	16.432	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.013	0.008	13.585	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.791	-0.887	15.661	0.257	0.257	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.876	0.950	17.691	-0.188	-0.188	0.000	0.000	0.000	0.000
138	A	138	ILE	0	-0.015	0.004	17.443	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.077	-0.064	18.065	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.036	-0.023	20.106	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.040	0.003	23.471	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.023	0.014	25.620	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.007	-0.001	25.675	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	HIS	0	-0.129	-0.061	28.866	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.897	-0.974	30.776	0.093	0.093	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.010	0.001	32.990	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.003	0.015	34.504	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.009	-0.017	30.822	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.011	-0.016	28.868	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.009	0.013	28.668	0.007	0.007	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.029	0.028	24.158	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.015	0.012	24.849	0.014	0.014	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.001	0.011	24.091	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.019	0.005	27.191	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.943	0.963	28.644	-0.095	-0.095	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.020	-0.004	24.722	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.016	0.016	20.989	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.017	0.005	22.582	0.013	0.013	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.024	-0.003	17.454	0.004	0.004	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.009	-0.002	21.107	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	161	SER	0	-0.046	-0.031	21.518	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.022	0.020	16.753	0.018	0.018	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.007	0.001	17.234	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.023	0.015	14.685	0.015	0.015	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.057	-0.022	13.973	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.007	0.007	16.395	-0.020	-0.020	0.000	0.000	0.000	0.000

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