FMO DATABASE

FMODB ID: 4JQ6N

Calculation Name: 1V7L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V7L

Chain ID: A

ChEMBL ID:

UniProt ID: O59393

Base Structure: X-ray

Registration Date: 2023-09-22

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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1589060.594831
FMO2-HF: Nuclear repulsion	1527275.286267
FMO2-HF: Total energy	-61785.308564
FMO2-MP2: Total energy	-61968.362846

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.
-21.33	-9.873	18.224	-9.002	-20.677	-0.057

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 : 0 / q_Mulliken : -0.016 / q_NPA : -0.009

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	THR	0	-0.002	0.010	3.865	0.014	1.482	-0.019	-0.659	-0.791	0.002
4	A	4	THR	0	-0.026	-0.030	6.521	-0.128	-0.128	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.043	0.029	10.360	0.082	0.082	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.772	0.894	13.378	0.144	0.144	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.019	0.009	14.704	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.091	-0.056	15.725	0.062	0.062	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.845	0.923	17.178	0.244	0.244	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.044	-0.022	18.023	0.033	0.033	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.035	0.006	20.922	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.773	-0.874	21.198	-0.208	-0.208	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.875	-0.932	22.514	-0.147	-0.147	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.001	0.018	20.088	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.001	-0.038	20.368	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.014	-0.048	18.093	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.815	-0.879	20.398	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.784	-0.847	22.925	-0.132	-0.132	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.029	0.000	16.703	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.018	-0.007	19.211	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.068	0.054	21.973	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.044	0.008	25.812	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.759	0.856	26.963	0.060	0.060	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.049	0.020	24.842	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.063	-0.039	23.292	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.007	0.023	24.297	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.014	-0.002	22.415	0.009	0.009	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.941	0.959	22.224	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.805	-0.877	21.008	0.034	0.034	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.042	0.011	16.325	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.874	0.919	18.418	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.851	-0.905	19.815	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.010	0.001	18.767	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.039	0.014	17.440	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.821	0.883	19.035	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.058	-0.020	21.918	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.028	0.019	18.374	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.016	-0.008	17.180	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.038	-0.004	22.217	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.814	-0.899	25.376	-0.062	-0.062	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.014	-0.003	23.986	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.758	0.844	21.949	0.149	0.149	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.030	0.020	24.117	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.826	-0.906	24.350	-0.105	-0.105	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.049	0.029	15.709	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.015	0.002	20.279	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.865	0.938	21.334	0.046	0.046	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.080	-0.054	22.091	0.025	0.025	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.005	0.016	15.599	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.894	0.950	15.780	0.071	0.071	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.016	-0.006	12.171	-0.044	-0.044	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.003	0.016	9.362	0.065	0.065	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.786	-0.867	10.344	-0.278	-0.278	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.014	-0.004	10.042	-0.062	-0.062	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.001	0.011	11.930	0.079	0.079	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.005	-0.002	12.794	-0.068	-0.068	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.018	-0.009	15.265	0.052	0.052	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.073	0.050	17.830	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.793	0.866	18.720	0.134	0.134	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.070	-0.059	19.662	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.068	0.043	14.478	0.014	0.014	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.049	0.018	16.564	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.022	-0.013	17.941	0.012	0.012	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.032	0.020	21.184	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.050	-0.038	23.417	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.003	-0.015	20.758	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.783	0.890	20.009	0.092	0.092	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.808	-0.915	15.808	-0.090	-0.090	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.035	-0.034	16.257	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.021	0.016	17.070	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.039	0.023	11.991	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.000	-0.012	12.908	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.005	0.001	14.661	0.013	0.013	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.013	0.007	12.483	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.874	0.936	7.653	0.053	0.053	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.047	-0.019	11.144	0.042	0.042	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.052	-0.018	14.371	0.029	0.029	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.010	0.001	10.888	0.025	0.025	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.069	-0.030	10.033	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.020	-0.006	6.695	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.045	0.009	5.674	-0.373	-0.373	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.092	-0.044	7.501	0.198	0.198	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.030	0.022	9.598	-0.090	-0.090	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.019	-0.006	11.913	0.077	0.077	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.756	-0.862	15.071	-0.279	-0.279	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.005	0.001	16.872	0.014	0.014	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.021	0.012	11.502	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.008	0.001	16.260	0.027	0.027	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.958	0.969	16.394	0.111	0.111	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.069	-0.028	16.377	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.076	0.044	12.147	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.055	0.030	10.926	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.907	0.949	11.086	0.081	0.081	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.018	0.001	12.100	0.021	0.021	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.023	0.017	9.027	0.033	0.033	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.033	0.025	6.883	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.067	-0.051	8.658	0.084	0.084	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.022	-0.015	10.893	0.065	0.065	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.032	0.026	6.680	0.071	0.071	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.074	-0.032	5.817	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.022	0.031	2.390	-0.705	-0.177	1.210	-0.339	-1.399	0.001
102	A	102	LEU	0	-0.035	-0.028	4.364	0.264	0.338	0.000	-0.023	-0.051	0.000
103	A	103	LEU	0	0.002	0.014	7.173	-0.088	-0.088	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.009	-0.001	9.501	0.094	0.094	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.038	0.008	13.152	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.767	0.854	16.197	0.222	0.222	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.021	-0.011	15.779	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.906	-0.932	18.254	-0.189	-0.189	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.020	0.019	20.569	0.020	0.020	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.002	0.015	14.687	0.019	0.019	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.837	0.904	19.114	0.222	0.222	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.750	-0.851	19.793	-0.197	-0.197	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.020	-0.014	19.845	0.021	0.021	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.793	-0.887	17.782	-0.229	-0.229	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.016	-0.011	16.347	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.002	0.000	11.909	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.039	-0.023	9.064	0.073	0.073	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.009	0.007	6.409	0.062	0.062	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.024	0.006	4.304	-1.630	-1.541	-0.001	-0.051	-0.036	0.000
120	A	120	TRP	0	0.014	-0.018	2.509	-1.167	0.579	1.408	-0.795	-2.359	-0.002
121	A	121	GLU	-1	-0.832	-0.908	2.172	-14.546	-11.365	8.694	-4.697	-7.178	-0.048
122	A	122	THR	0	-0.019	-0.012	4.452	0.367	0.554	0.000	-0.038	-0.148	0.000
123	A	123	GLY	0	0.039	0.026	7.200	0.303	0.303	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.828	-0.896	8.919	-0.462	-0.462	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.032	-0.026	9.349	-0.222	-0.222	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.845	0.906	10.762	0.505	0.505	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.810	0.894	13.974	0.237	0.237	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.002	0.005	16.852	0.034	0.034	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.932	-0.975	17.419	-0.162	-0.162	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.877	-0.928	19.109	-0.270	-0.270	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.031	-0.022	13.950	-0.031	-0.031	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.018	-0.002	15.152	0.026	0.026	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.031	-0.012	12.937	-0.105	-0.105	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.065	-0.025	11.338	0.077	0.077	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.896	-0.951	12.106	-0.445	-0.445	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.004	-0.008	7.335	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.040	-0.018	4.280	0.016	0.113	-0.001	-0.006	-0.089	0.000
138	A	138	GLU	-1	-0.876	-0.937	7.611	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.859	-0.944	7.356	-0.104	-0.104	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.012	0.004	7.431	0.305	0.305	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.015	-0.005	7.196	0.118	0.118	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.020	-0.004	3.053	-1.571	-0.505	0.824	-0.319	-1.571	0.000
143	A	143	GLU	-1	-0.800	-0.887	3.750	1.067	2.446	0.127	-0.619	-0.888	-0.006
144	A	144	ILE	0	-0.067	-0.028	6.119	0.055	0.099	-0.001	-0.006	-0.037	0.000
145	A	145	VAL	0	-0.043	-0.026	2.473	-0.310	-0.524	1.903	-0.261	-1.427	-0.001
146	A	146	ARG	1	0.799	0.878	2.441	-1.483	0.748	4.022	-1.656	-4.597	-0.004
147	A	147	GLU	-1	-0.853	-0.910	4.186	-0.021	-0.440	0.058	0.467	-0.106	0.001
148	A	148	GLY	0	-0.020	-0.008	6.680	-0.222	-0.222	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.043	0.016	7.876	-0.198	-0.198	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.019	-0.003	9.413	0.086	0.086	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.012	-0.012	11.803	0.021	0.021	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.752	-0.834	11.156	0.350	0.350	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.050	0.016	9.835	0.010	0.010	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.009	0.001	12.097	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.780	0.878	14.727	-0.287	-0.287	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.732	0.841	9.571	-0.614	-0.614	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.829	0.905	10.207	-0.495	-0.495	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.002	0.019	16.261	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.880	-0.950	18.536	0.120	0.120	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.051	-0.011	20.372	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	161	CYS	0	-0.112	-0.069	23.224	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.024	0.025	25.002	-0.005	-0.005	0.000	0.000	0.000	0.000

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