FMO DATABASE

FMODB ID: LL2V9

Calculation Name: 1J7G-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J7G

Chain ID: A

ChEMBL ID:

UniProt ID: P44814

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	144
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1293152.039765
FMO2-HF: Nuclear repulsion	1237715.319224
FMO2-HF: Total energy	-55436.72054
FMO2-MP2: Total energy	-55599.131561

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:MET )

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

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.
-236.672	-230.271	59.013	-28.167	-37.246	-0.299

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.653 / q_NPA : 0.823

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	ALA	0	0.036	0.021	3.554	3.803	5.816	-0.001	-0.909	-1.103	-0.002
4	A	4	LEU	0	-0.038	-0.008	5.334	1.964	2.000	0.000	-0.004	-0.031	0.000
5	A	5	ILE	0	-0.026	-0.019	8.871	1.476	1.476	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.020	0.007	11.181	1.603	1.603	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.891	0.940	14.838	13.637	13.637	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.023	-0.008	17.065	0.475	0.475	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.019	0.007	19.549	0.031	0.031	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.020	-0.011	21.708	0.530	0.530	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.015	-0.016	18.058	-0.332	-0.332	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.890	0.950	19.830	11.559	11.559	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.011	0.003	15.889	-0.456	-0.456	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.789	-0.868	19.260	-11.353	-11.353	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.027	-0.002	19.850	-0.496	-0.496	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.915	0.948	22.554	11.945	11.945	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.007	0.007	25.935	0.357	0.357	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.932	-0.950	26.125	-9.858	-9.858	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.080	-0.068	22.810	-0.322	-0.322	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.038	-0.014	18.275	0.203	0.203	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.029	0.024	18.770	-0.239	-0.239	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.910	0.939	19.826	10.883	10.883	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.015	0.011	16.539	-0.117	-0.117	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.012	0.014	20.365	0.343	0.343	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.947	0.968	20.722	11.572	11.572	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.041	0.012	17.770	-0.079	-0.079	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.054	-0.018	12.423	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.032	0.040	12.711	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.034	-0.044	7.084	-1.017	-1.017	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.002	0.012	8.863	0.211	0.211	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.001	-0.010	2.764	-4.145	-3.179	0.574	-0.254	-1.287	0.000
32	A	32	GLY	0	0.003	0.007	4.088	4.070	4.306	0.000	-0.055	-0.181	0.000
33	A	33	VAL	0	-0.032	-0.004	2.421	-20.975	-17.702	2.912	-2.355	-3.832	-0.022
34	A	34	GLU	-1	-0.846	-0.939	1.758	-100.875	-101.551	12.648	-7.064	-4.907	-0.090
35	A	35	LYS	1	0.905	0.957	4.605	30.586	30.693	0.000	-0.006	-0.101	0.000
36	A	36	GLU	-1	-0.931	-0.974	5.633	-35.895	-35.895	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.779	-0.863	1.735	-135.017	-136.677	22.150	-10.631	-9.859	-0.118
38	A	38	ASN	0	0.044	0.005	3.300	6.855	7.311	0.012	-0.143	-0.325	0.000
39	A	39	ARG	1	0.998	0.986	3.562	18.783	19.282	0.033	-0.204	-0.328	-0.001
40	A	40	GLU	-1	-0.885	-0.914	5.343	-27.259	-27.203	0.000	-0.002	-0.053	0.000
41	A	41	LYS	1	0.891	0.949	2.904	55.424	56.363	0.114	-0.185	-0.868	-0.001
42	A	42	ALA	0	0.028	0.012	2.129	-1.431	-0.853	4.183	-2.060	-2.701	0.003
43	A	43	ASP	-1	-0.789	-0.888	3.632	-20.910	-22.674	0.046	2.116	-0.398	-0.001
44	A	44	LYS	1	0.966	0.972	6.273	32.033	32.033	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.015	-0.014	2.279	1.186	0.864	4.047	-0.825	-2.900	-0.004
46	A	46	ALA	0	0.053	0.020	5.338	2.465	2.521	0.000	-0.007	-0.049	0.000
47	A	47	GLU	-1	-0.990	-0.989	7.491	-19.299	-19.299	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.941	0.976	7.861	34.174	34.174	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.000	-0.008	7.114	1.670	1.670	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.005	0.010	10.017	1.709	1.709	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.071	-0.050	12.915	2.869	2.869	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.003	0.012	12.599	0.473	0.473	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.868	0.937	14.599	16.204	16.204	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.028	0.006	14.763	-0.196	-0.196	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.015	-0.008	16.807	0.506	0.506	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.019	0.012	21.034	-0.180	-0.180	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.783	-0.875	24.764	-10.808	-10.808	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.960	-0.993	27.018	-9.212	-9.212	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.093	-0.054	29.837	0.529	0.529	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.926	-0.958	28.208	-10.359	-10.359	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.907	0.963	26.879	9.860	9.860	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.061	-0.006	20.244	-0.373	-0.373	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.009	-0.029	22.336	-0.876	-0.876	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.020	0.004	21.682	-0.152	-0.152	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.002	0.020	16.611	-0.315	-0.315	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.049	0.002	14.369	0.713	0.713	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.002	-0.006	16.388	1.011	1.011	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.009	-0.005	19.159	0.376	0.376	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.053	-0.013	20.546	0.607	0.607	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.050	-0.024	21.912	0.599	0.599	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.009	0.012	19.454	0.295	0.295	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.853	-0.941	17.481	-13.051	-13.051	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.028	-0.019	10.648	-0.691	-0.691	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.010	0.026	13.664	0.526	0.526	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.018	-0.019	8.117	-1.145	-1.145	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.040	0.012	9.991	1.027	1.027	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.024	0.000	8.227	-2.755	-2.755	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.023	0.005	7.976	2.511	2.511	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.015	0.001	8.292	-3.108	-3.108	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.028	-0.024	9.251	-1.926	-1.926	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.009	0.010	6.764	1.029	1.029	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.035	0.018	5.602	-1.731	-1.731	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.055	-0.023	7.216	1.492	1.492	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.958	-0.974	10.580	-23.981	-23.981	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.022	-0.020	12.542	0.947	0.947	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.036	-0.003	14.221	2.094	2.094	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.957	0.977	17.213	16.287	16.287	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.011	0.003	20.008	-0.226	-0.226	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.042	0.009	21.785	-0.226	-0.226	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.939	0.971	19.999	13.819	13.819	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.011	0.028	14.974	-0.181	-0.181	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.001	0.006	15.073	0.576	0.576	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.078	0.007	10.977	-1.269	-1.269	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.008	0.010	11.892	-1.682	-1.682	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.966	0.974	6.918	34.978	34.978	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.033	0.033	7.124	-5.857	-5.857	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.017	0.007	6.147	2.911	2.911	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.028	0.002	8.255	2.022	2.022	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.070	0.008	9.391	-1.438	-1.438	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.006	0.003	10.454	-0.240	-0.240	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.060	0.026	5.621	0.218	0.218	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.013	-0.006	5.511	-2.234	-2.234	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.027	0.003	6.426	-0.288	-0.288	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.951	-0.967	6.930	-23.996	-23.996	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.001	-0.022	2.206	-0.324	-0.538	2.691	-0.500	-1.978	-0.005
106	A	106	TYR	0	-0.012	0.002	4.171	-0.482	-0.135	0.003	-0.056	-0.294	0.000
107	A	107	GLU	-1	-0.884	-0.958	6.341	-17.585	-17.585	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.085	-0.074	4.639	1.090	1.158	0.000	-0.005	-0.062	0.000
109	A	109	PHE	0	0.008	-0.006	3.908	-0.602	0.318	0.120	-0.260	-0.780	-0.001
110	A	110	ILE	0	0.018	-0.004	6.047	0.936	0.931	0.000	-0.004	0.010	0.000
111	A	111	GLN	0	0.008	-0.004	9.423	0.494	0.494	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.899	0.984	8.189	23.183	23.183	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.073	-0.010	9.472	0.557	0.557	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.009	0.002	10.940	0.984	0.984	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-1.006	-0.985	13.260	-16.407	-16.407	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.838	0.914	14.619	16.257	16.257	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.020	0.002	15.054	0.496	0.496	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.006	0.025	16.027	-0.365	-0.365	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.003	-0.016	12.556	-0.623	-0.623	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.018	0.008	15.319	0.737	0.737	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.018	-0.023	12.618	-0.779	-0.779	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.010	0.017	13.527	0.902	0.902	0.000	0.000	0.000	0.000
123	A	123	GLN	0	0.011	-0.006	15.297	0.481	0.481	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.032	0.000	9.116	-0.585	-0.585	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.068	-0.035	13.226	0.952	0.952	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.027	0.024	15.167	1.025	1.025	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.940	-0.968	16.989	-14.484	-14.484	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.019	0.008	13.501	0.343	0.343	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.030	-0.007	19.005	-0.082	-0.082	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.006	-0.011	15.475	0.211	0.211	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.025	-0.005	18.708	0.274	0.274	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.007	-0.008	16.935	-0.248	-0.248	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.014	0.006	20.647	0.491	0.491	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.019	-0.007	17.846	0.284	0.284	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.899	-0.952	20.617	-11.395	-11.395	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.037	0.033	22.148	-0.411	-0.411	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.034	-0.017	20.413	0.451	0.451	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.027	-0.026	17.220	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.002	-0.018	14.269	-0.239	-0.239	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.000	0.006	12.756	0.165	0.165	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.053	0.027	6.991	0.620	0.620	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.039	-0.012	7.416	0.698	0.698	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.004	-0.018	4.058	2.076	2.384	0.000	-0.079	-0.229	0.000
144	A	144	VAL	-1	-0.917	-0.947	1.872	-91.105	-90.921	9.481	-4.675	-4.990	-0.057

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