FMO DATABASE

FMODB ID: KGK83

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	OptHSide
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	-1591810.528317
FMO2-HF: Nuclear repulsion	1530025.638494
FMO2-HF: Total energy	-61784.889823
FMO2-MP2: Total energy	-61968.040509

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.
-20.997	-7.229	12.602	-8.021	-18.349	-0.046

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 : -0.021 / q_NPA : -0.010

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	0.014	0.022	3.792	-0.232	1.365	-0.028	-0.661	-0.907	0.002
4	A	4	THR	0	-0.007	-0.004	6.386	-0.153	-0.153	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.020	0.026	10.155	0.068	0.068	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.840	0.941	12.885	0.110	0.110	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.010	0.014	14.733	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	8	TRP	0	-0.093	-0.039	15.885	0.057	0.057	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.838	0.902	17.109	0.199	0.199	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.044	-0.025	17.937	0.026	0.026	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.007	20.605	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.796	-0.888	21.208	-0.178	-0.178	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.843	-0.925	22.582	-0.128	-0.128	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.006	0.035	19.747	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.003	-0.037	20.717	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.006	-0.024	18.271	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.841	-0.916	20.670	-0.094	-0.094	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.778	-0.847	23.070	-0.120	-0.120	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.047	-0.001	16.746	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.018	0.001	19.466	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.073	0.050	22.173	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.015	-0.011	25.590	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.732	0.850	26.998	0.063	0.063	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.045	0.001	24.798	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.015	-0.004	23.374	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.013	0.017	24.261	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.031	0.010	22.593	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.930	0.969	22.262	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.805	-0.905	21.130	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.040	0.017	16.362	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.935	0.959	18.448	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.880	-0.918	19.691	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.019	-0.003	18.626	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.025	0.001	17.461	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.811	0.884	18.880	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.065	-0.027	22.031	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.033	0.018	18.634	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.002	-0.027	17.287	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.043	-0.007	22.516	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.816	-0.901	25.510	-0.063	-0.063	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.024	0.005	23.824	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.764	0.842	22.075	0.128	0.128	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.047	0.020	24.262	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.841	-0.914	24.558	-0.088	-0.088	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.011	0.010	15.977	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.011	0.010	20.003	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.901	0.957	20.535	0.035	0.035	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.061	-0.063	21.934	0.022	0.022	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.010	0.023	15.484	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.908	0.958	15.741	0.043	0.043	0.000	0.000	0.000	0.000
51	A	51	PRO	0	0.023	-0.003	11.893	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.004	0.006	9.262	0.060	0.060	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.778	-0.865	10.322	-0.232	-0.232	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.028	-0.010	10.085	-0.071	-0.071	0.000	0.000	0.000	0.000
55	A	55	VAL	0	0.003	0.011	11.815	0.079	0.079	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.006	0.001	12.788	-0.057	-0.057	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.013	-0.011	15.145	0.046	0.046	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.057	0.044	17.557	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.794	0.870	18.658	0.119	0.119	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.090	-0.071	19.819	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.072	0.033	14.616	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.028	0.009	16.920	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.024	-0.008	18.127	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.026	0.013	21.249	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.061	-0.031	22.622	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.029	-0.005	20.561	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.798	0.901	19.841	0.091	0.091	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.860	-0.939	16.199	-0.112	-0.112	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.036	-0.033	16.371	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.027	0.024	17.226	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.058	0.020	12.062	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.004	-0.008	12.773	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.009	-0.001	14.611	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.001	0.000	12.405	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.909	0.951	7.085	0.278	0.278	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.064	-0.028	11.032	0.034	0.034	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.038	-0.011	14.100	0.033	0.033	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.030	-0.006	10.806	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.062	-0.019	10.115	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.029	-0.011	6.726	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.060	0.008	5.774	-0.346	-0.346	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.080	-0.040	7.551	0.173	0.173	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.020	0.022	9.787	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.014	-0.009	11.762	0.066	0.066	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.775	-0.862	14.934	-0.228	-0.228	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.013	0.003	16.822	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.020	0.022	11.627	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.020	0.016	16.337	0.025	0.025	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.962	0.961	16.548	0.099	0.099	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.049	-0.028	16.372	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.074	0.051	12.241	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.074	0.044	11.184	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.943	0.974	11.354	0.087	0.087	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.020	-0.037	12.338	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.022	0.019	9.175	0.015	0.015	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.033	0.028	7.061	-0.069	-0.069	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.015	-0.026	8.503	0.046	0.046	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.033	-0.012	10.794	0.048	0.048	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.036	0.019	6.740	0.075	0.075	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.054	-0.014	6.024	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.007	0.023	2.424	-0.689	-0.073	0.996	-0.289	-1.322	0.001
102	A	102	LEU	0	-0.039	-0.032	4.448	0.235	0.297	-0.001	-0.018	-0.043	0.000
103	A	103	LEU	0	-0.004	0.014	7.171	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.001	0.001	9.533	0.070	0.070	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.051	0.018	13.168	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.785	0.872	16.066	0.192	0.192	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.034	-0.006	15.840	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.922	-0.940	18.464	-0.159	-0.159	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.002	-0.002	20.592	0.018	0.018	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.015	0.018	14.585	0.006	0.006	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.862	0.916	18.895	0.172	0.172	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.751	-0.851	19.794	-0.163	-0.163	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.044	-0.034	19.699	0.016	0.016	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.792	-0.885	17.798	-0.176	-0.176	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.025	-0.020	16.137	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.005	-0.012	11.678	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.018	-0.024	8.838	0.038	0.038	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.022	-0.015	6.390	0.060	0.060	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.032	0.027	4.309	-1.739	-1.597	-0.001	-0.065	-0.076	0.000
120	A	120	TRP	0	0.004	-0.033	2.392	-1.377	0.414	1.800	-0.992	-2.599	-0.002
121	A	121	GLU	-1	-0.840	-0.909	2.170	-13.229	-8.577	4.722	-3.611	-5.764	-0.039
122	A	122	THR	0	0.005	-0.008	4.386	0.235	0.412	0.000	-0.041	-0.136	0.000
123	A	123	GLY	0	0.031	0.019	6.852	0.274	0.274	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.835	-0.899	8.472	-0.321	-0.321	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.041	-0.023	9.161	-0.172	-0.172	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.829	0.888	10.871	0.374	0.374	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.877	0.946	13.652	0.212	0.212	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.015	0.003	16.561	0.019	0.019	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.957	-0.982	17.453	-0.100	-0.100	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.889	-0.948	18.635	-0.200	-0.200	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.037	-0.034	13.860	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.041	-0.016	14.897	0.022	0.022	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.019	0.005	12.941	-0.101	-0.101	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.064	-0.032	11.344	0.063	0.063	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.913	-0.963	11.629	-0.363	-0.363	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.008	0.001	7.407	-0.040	-0.040	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.062	-0.022	4.718	0.004	0.066	-0.001	-0.002	-0.059	0.000
138	A	138	GLU	-1	-0.886	-0.944	7.866	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.853	-0.948	7.341	-0.018	-0.018	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.010	-0.002	7.500	0.247	0.247	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.014	-0.007	7.410	0.071	0.071	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.007	0.004	3.049	-1.635	-0.576	0.934	-0.369	-1.625	0.000
143	A	143	GLU	-1	-0.806	-0.880	3.906	1.106	2.212	0.083	-0.464	-0.725	-0.004
144	A	144	ILE	0	-0.044	-0.010	6.375	-0.030	-0.003	-0.001	-0.004	-0.022	0.000
145	A	145	VAL	0	-0.036	-0.021	2.476	-0.473	-0.340	1.150	-0.186	-1.097	0.000
146	A	146	ARG	1	0.816	0.890	2.492	-2.074	0.284	2.927	-1.376	-3.909	-0.004
147	A	147	GLU	-1	-0.885	-0.938	4.330	-0.225	-0.239	0.022	0.057	-0.065	0.000
148	A	148	GLY	0	-0.052	-0.026	6.667	-0.137	-0.137	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.005	0.007	7.981	-0.090	-0.090	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.005	-0.019	9.444	0.078	0.078	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.018	-0.009	12.055	0.026	0.026	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.816	-0.888	11.414	0.204	0.204	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.042	0.022	10.024	0.017	0.017	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.002	-0.009	12.175	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.813	0.910	14.599	-0.172	-0.172	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.754	0.861	9.733	-0.376	-0.376	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.815	0.908	10.467	-0.347	-0.347	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.017	0.009	16.609	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.850	-0.923	19.074	0.071	0.071	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.073	-0.013	20.062	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	161	CYS	0	-0.114	-0.077	23.087	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.024	0.027	25.446	-0.002	-0.002	0.000	0.000	0.000	0.000

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