FMO DATABASE

FMODB ID: QVKMY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1590788.77793
FMO2-HF: Nuclear repulsion	1529004.908368
FMO2-HF: Total energy	-61783.869562
FMO2-MP2: Total energy	-61967.056752

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.
-22.878	-9.911	14.49	-9.261	-18.194	-0.063

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 : -0.025 / q_NPA : -0.014

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	0.012	0.017	3.792	0.313	1.852	-0.028	-0.617	-0.894	0.002
4	A	4	THR	0	-0.005	0.006	6.406	-0.225	-0.225	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.008	0.016	10.179	0.102	0.102	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.878	0.954	12.890	0.085	0.085	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.004	0.012	14.496	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.085	-0.024	15.476	0.056	0.056	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.855	0.902	16.755	0.205	0.205	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.045	-0.023	17.526	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.003	20.348	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.834	-0.927	21.022	-0.162	-0.162	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.904	-0.968	22.584	-0.103	-0.103	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.002	0.029	19.574	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.010	-0.014	20.622	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.002	-0.032	18.300	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.891	-0.958	20.548	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.821	-0.897	22.735	-0.095	-0.095	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.036	0.010	16.578	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.022	0.001	19.143	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.067	0.055	21.896	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.001	-0.020	25.351	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.794	0.906	26.821	0.037	0.037	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.047	0.002	24.525	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.007	0.004	23.169	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.001	0.006	24.092	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.027	0.011	22.685	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.922	0.965	22.327	-0.039	-0.039	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.841	-0.933	21.485	0.055	0.055	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.027	0.008	16.481	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.994	0.996	18.613	-0.086	-0.086	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.901	-0.954	19.842	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.034	-0.010	18.542	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.037	0.008	17.291	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.836	0.928	18.998	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.056	-0.022	21.744	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.038	0.017	18.453	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.003	-0.027	17.017	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.059	-0.014	22.254	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.872	-0.954	25.329	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.022	0.011	23.506	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.772	0.834	21.268	0.124	0.124	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.043	0.018	23.931	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.900	-0.955	24.359	-0.076	-0.076	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.006	0.004	15.668	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.014	0.014	19.936	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.890	0.955	20.461	0.019	0.019	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.047	-0.045	21.676	0.021	0.021	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.012	0.023	15.179	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.895	0.948	15.594	0.037	0.037	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.009	-0.007	11.786	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.001	0.006	9.247	0.053	0.053	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.779	-0.873	10.310	-0.261	-0.261	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.014	-0.004	10.021	-0.056	-0.056	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.002	0.011	11.466	0.073	0.073	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.005	-0.001	12.496	-0.053	-0.053	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.015	-0.013	14.846	0.044	0.044	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.068	0.054	17.362	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.920	0.955	18.539	0.107	0.107	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.109	-0.069	19.930	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.085	0.034	14.489	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.025	0.007	16.937	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.025	-0.008	18.093	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.035	0.019	21.291	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.028	-0.040	23.165	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.016	-0.008	20.665	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.869	0.970	19.931	0.044	0.044	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.860	-0.933	16.114	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.051	-0.045	16.260	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.042	0.032	16.946	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.057	0.020	11.923	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.000	-0.009	12.503	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.003	0.000	14.603	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.003	0.004	12.061	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.957	0.984	7.564	0.013	0.013	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.064	-0.026	11.110	0.035	0.035	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.041	-0.024	14.242	0.029	0.029	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.033	-0.006	10.723	0.020	0.020	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.056	-0.014	9.728	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.033	-0.015	6.525	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.055	0.008	5.410	-0.317	-0.317	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.070	-0.031	7.262	0.139	0.139	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.015	0.017	9.581	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.012	-0.006	11.556	0.054	0.054	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.906	-0.943	14.805	-0.222	-0.222	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.003	0.001	16.989	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.024	0.024	11.477	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.023	0.020	16.466	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.960	0.958	16.738	0.050	0.050	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.050	-0.031	16.671	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.072	0.053	12.254	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.072	0.043	11.763	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.953	0.974	11.628	0.030	0.030	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.010	-0.028	12.627	0.029	0.029	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.008	0.015	9.157	0.019	0.019	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.027	0.023	7.573	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.008	-0.027	8.775	0.072	0.072	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.036	-0.006	10.376	0.037	0.037	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.030	0.011	6.822	0.060	0.060	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.078	-0.035	5.730	-0.087	-0.087	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.004	0.021	2.325	-0.541	0.004	1.202	-0.320	-1.428	0.000
102	A	102	LEU	0	-0.038	-0.033	4.400	0.071	0.141	0.000	-0.022	-0.047	0.000
103	A	103	LEU	0	0.002	0.015	7.121	0.025	0.025	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.005	0.005	9.479	0.059	0.059	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.045	0.014	13.158	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.943	0.967	15.988	0.204	0.204	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.052	0.011	15.557	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.993	-0.985	18.230	-0.169	-0.169	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.015	-0.020	20.374	0.016	0.016	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.021	0.017	14.405	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.875	0.930	18.617	0.201	0.201	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.742	-0.823	19.600	-0.168	-0.168	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.025	-0.025	19.510	0.015	0.015	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.840	-0.909	17.926	-0.215	-0.215	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.027	-0.022	16.094	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.011	-0.010	11.541	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.019	-0.033	8.667	0.056	0.056	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.021	-0.014	6.281	0.072	0.072	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.031	0.025	4.318	-2.119	-1.936	-0.001	-0.072	-0.110	0.000
120	A	120	TRP	0	0.010	-0.031	2.212	-1.505	0.296	2.934	-1.427	-3.307	-0.005
121	A	121	GLU	-1	-0.842	-0.939	2.230	-17.354	-10.754	3.587	-4.406	-5.781	-0.056
122	A	122	THR	0	-0.004	-0.009	4.274	0.342	0.521	0.001	-0.040	-0.140	0.000
123	A	123	GLY	0	0.028	0.017	6.637	0.365	0.365	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.868	-0.934	8.217	-0.599	-0.599	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.044	-0.024	8.884	-0.245	-0.245	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.867	0.930	10.540	0.689	0.689	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.968	0.993	13.494	0.269	0.269	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.011	-0.004	16.543	0.029	0.029	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.958	-0.980	17.255	-0.195	-0.195	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.933	-0.961	18.712	-0.262	-0.262	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.034	-0.034	13.916	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.039	-0.016	14.622	0.038	0.038	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.006	0.004	12.848	-0.135	-0.135	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.081	-0.035	11.188	0.091	0.091	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.917	-0.964	11.454	-0.341	-0.341	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.007	-0.002	7.319	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.053	-0.016	5.062	0.059	0.059	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.902	-0.952	7.884	0.053	0.053	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.836	-0.941	7.320	-0.075	-0.075	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.014	-0.002	7.626	0.284	0.284	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.003	-0.016	8.081	0.086	0.086	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.019	0.013	2.557	-0.358	-1.659	5.198	-1.173	-2.724	0.001
143	A	143	GLU	-1	-0.840	-0.923	4.319	1.589	2.217	0.043	-0.216	-0.455	-0.001
144	A	144	ILE	0	-0.033	-0.003	6.694	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.032	-0.018	2.407	-0.684	-0.395	0.835	-0.195	-0.929	-0.002
146	A	146	ARG	1	0.839	0.936	2.759	-1.265	1.130	0.714	-0.751	-2.357	-0.002
147	A	147	GLU	-1	-0.921	-0.978	4.745	-0.084	-0.045	0.005	-0.022	-0.022	0.000
148	A	148	GLY	0	-0.038	-0.009	6.932	-0.124	-0.124	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.025	0.022	8.172	-0.104	-0.104	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.010	-0.022	9.610	0.057	0.057	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.012	-0.004	12.386	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.960	-0.986	11.674	0.274	0.274	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.044	0.026	10.741	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.020	-0.001	12.515	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.892	0.958	15.341	-0.253	-0.253	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.833	0.922	9.688	-0.519	-0.519	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.783	0.902	11.408	-0.385	-0.385	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.032	0.022	17.039	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.845	-0.923	19.271	0.120	0.120	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.079	-0.018	20.513	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	CYS	0	-0.114	-0.076	23.491	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.025	0.028	26.184	-0.003	-0.003	0.000	0.000	0.000	0.000

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