FMO DATABASE

FMODB ID: YY292

Calculation Name: 1RL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RL6

Chain ID: A

ChEMBL ID:

UniProt ID: P02391

Base Structure: X-ray

Registration Date: 2023-06-21

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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1399250.888917
FMO2-HF: Nuclear repulsion	1337826.081123
FMO2-HF: Total energy	-61424.807794
FMO2-MP2: Total energy	-61607.166977

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:7:PRO)

Summations of interaction energy for fragment #1(A:7:PRO)

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.
-11.374	-6.113	6.883	-4.568	-7.576	-0.026

Interaction energy analysis for fragmet #1(A:7:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : -0.019

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	9	GLU	-1	-0.891	-0.945	3.831	-3.137	-1.234	-0.010	-0.818	-1.075	0.002
4	A	10	ILE	0	-0.032	-0.008	5.593	0.594	0.594	0.000	0.000	0.000	0.000
5	A	11	PRO	0	0.002	0.010	8.163	0.126	0.126	0.000	0.000	0.000	0.000
6	A	12	ALA	0	0.059	0.012	11.362	0.061	0.061	0.000	0.000	0.000	0.000
7	A	13	GLY	0	-0.025	-0.016	14.413	0.033	0.033	0.000	0.000	0.000	0.000
8	A	14	VAL	0	-0.041	-0.020	11.847	0.064	0.064	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.019	0.007	13.042	-0.043	-0.043	0.000	0.000	0.000	0.000
10	A	16	VAL	0	0.014	-0.001	8.999	0.047	0.047	0.000	0.000	0.000	0.000
11	A	17	THR	0	-0.034	-0.022	12.052	0.012	0.012	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.011	0.003	10.359	0.019	0.019	0.000	0.000	0.000	0.000
13	A	19	ASN	0	0.012	0.012	13.806	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.017	0.015	16.231	0.012	0.012	0.000	0.000	0.000	0.000
15	A	21	ASN	0	0.004	-0.010	14.669	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	22	THR	0	0.011	0.004	15.371	0.029	0.029	0.000	0.000	0.000	0.000
17	A	23	VAL	0	-0.005	-0.006	10.760	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	24	THR	0	0.044	0.022	14.004	0.021	0.021	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.010	0.008	11.848	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.881	0.916	14.542	0.267	0.267	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.044	0.015	15.715	-0.076	-0.076	0.000	0.000	0.000	0.000
22	A	28	PRO	0	-0.032	-0.015	17.584	0.041	0.041	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.832	0.911	19.735	0.332	0.332	0.000	0.000	0.000	0.000
24	A	30	GLY	0	0.009	0.015	20.544	0.029	0.029	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.808	-0.898	18.806	-0.222	-0.222	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.052	-0.017	16.175	0.031	0.031	0.000	0.000	0.000	0.000
27	A	33	THR	0	0.014	-0.005	16.682	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	34	ARG	1	0.895	0.949	14.458	-0.133	-0.133	0.000	0.000	0.000	0.000
29	A	35	THR	0	0.020	0.029	15.578	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	36	PHE	0	-0.031	-0.034	11.480	0.036	0.036	0.000	0.000	0.000	0.000
31	A	37	HIS	0	0.027	0.008	14.755	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	38	PRO	0	0.033	0.007	14.832	0.061	0.061	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.833	-0.902	16.000	0.463	0.463	0.000	0.000	0.000	0.000
34	A	40	MET	0	-0.138	-0.051	10.640	0.215	0.215	0.000	0.000	0.000	0.000
35	A	41	THR	0	0.012	0.017	10.391	-0.163	-0.163	0.000	0.000	0.000	0.000
36	A	42	ILE	0	-0.028	-0.022	7.310	0.320	0.320	0.000	0.000	0.000	0.000
37	A	43	THR	0	0.003	-0.022	6.723	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	44	VAL	0	-0.002	0.004	6.288	-0.120	-0.120	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.793	-0.860	4.883	0.079	0.079	0.000	0.000	0.000	0.000
40	A	46	GLY	0	-0.015	-0.012	6.393	-0.323	-0.323	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.003	-0.007	7.234	0.088	0.088	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.018	-0.003	2.050	-1.301	-1.279	3.390	-1.067	-2.345	-0.002
43	A	49	ILE	0	-0.015	0.008	3.423	0.343	0.959	0.032	-0.176	-0.472	-0.001
44	A	50	THR	0	0.012	-0.016	2.550	-3.495	-0.890	3.451	-2.666	-3.390	-0.025
45	A	51	VAL	0	-0.020	-0.015	3.442	-0.733	-0.749	0.021	0.169	-0.174	0.000
46	A	52	THR	0	0.002	0.014	5.744	1.023	1.023	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.831	0.890	8.684	-1.806	-1.806	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.015	0.010	11.620	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	55	SER	0	0.026	0.000	15.119	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.760	-0.862	13.557	1.189	1.189	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.827	-0.894	16.081	0.401	0.401	0.000	0.000	0.000	0.000
52	A	58	LYS	1	0.958	0.961	17.242	-0.310	-0.310	0.000	0.000	0.000	0.000
53	A	59	HIS	0	0.005	-0.001	17.208	0.068	0.068	0.000	0.000	0.000	0.000
54	A	60	HIS	0	0.062	0.026	14.626	0.066	0.066	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.800	0.895	12.780	-0.717	-0.717	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.001	-0.008	12.700	0.143	0.143	0.000	0.000	0.000	0.000
57	A	63	LEU	0	0.027	0.024	13.796	0.006	0.006	0.000	0.000	0.000	0.000
58	A	64	HIS	0	0.006	-0.006	6.825	-0.343	-0.343	0.000	0.000	0.000	0.000
59	A	65	GLY	0	-0.005	0.001	8.656	0.293	0.293	0.000	0.000	0.000	0.000
60	A	66	THR	0	-0.001	-0.005	10.095	-0.153	-0.153	0.000	0.000	0.000	0.000
61	A	67	THR	0	-0.012	-0.020	8.500	-0.202	-0.202	0.000	0.000	0.000	0.000
62	A	68	ARG	1	0.930	0.959	4.464	-3.657	-3.526	-0.001	-0.010	-0.120	0.000
63	A	69	SER	0	-0.017	-0.007	7.138	-0.482	-0.482	0.000	0.000	0.000	0.000
64	A	70	LEU	0	-0.029	-0.015	9.994	-0.209	-0.209	0.000	0.000	0.000	0.000
65	A	71	LEU	0	0.027	0.020	6.558	-0.110	-0.110	0.000	0.000	0.000	0.000
66	A	72	ALA	0	0.027	0.020	7.804	-0.235	-0.235	0.000	0.000	0.000	0.000
67	A	73	ASN	0	0.022	-0.008	9.037	-0.103	-0.103	0.000	0.000	0.000	0.000
68	A	74	MET	0	-0.041	0.003	11.777	0.030	0.030	0.000	0.000	0.000	0.000
69	A	75	VAL	0	0.021	0.012	8.697	0.018	0.018	0.000	0.000	0.000	0.000
70	A	76	GLU	-1	-0.825	-0.851	11.910	-0.354	-0.354	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.038	0.024	14.176	0.029	0.029	0.000	0.000	0.000	0.000
72	A	78	VAL	0	0.000	0.009	14.693	0.027	0.027	0.000	0.000	0.000	0.000
73	A	79	SER	0	-0.024	-0.024	14.234	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.848	0.895	13.750	0.565	0.565	0.000	0.000	0.000	0.000
75	A	81	GLY	0	-0.015	0.014	18.557	0.036	0.036	0.000	0.000	0.000	0.000
76	A	82	TYR	0	-0.100	-0.087	16.092	0.017	0.017	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.825	-0.932	22.290	-0.131	-0.131	0.000	0.000	0.000	0.000
78	A	84	LYS	1	0.806	0.905	26.000	0.059	0.059	0.000	0.000	0.000	0.000
79	A	85	ALA	0	0.048	0.046	28.787	0.001	0.001	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.032	-0.014	32.211	0.008	0.008	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.839	-0.920	35.650	-0.054	-0.054	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.069	-0.011	39.033	0.005	0.005	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.018	0.007	42.614	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.049	0.003	45.294	0.003	0.003	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.004	0.007	48.885	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.008	0.004	51.141	0.002	0.002	0.000	0.000	0.000	0.000
87	A	93	TYR	0	-0.070	-0.038	46.236	0.000	0.000	0.000	0.000	0.000	0.000
88	A	94	ARG	1	0.922	0.962	45.224	0.033	0.033	0.000	0.000	0.000	0.000
89	A	95	ALA	0	0.025	0.015	40.888	0.002	0.002	0.000	0.000	0.000	0.000
90	A	96	SER	0	-0.023	-0.008	42.506	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.885	0.942	34.808	0.082	0.082	0.000	0.000	0.000	0.000
92	A	98	GLN	0	0.002	0.015	40.825	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	99	GLY	0	0.041	0.025	40.382	0.002	0.002	0.000	0.000	0.000	0.000
94	A	100	LYS	1	0.869	0.908	31.246	0.085	0.085	0.000	0.000	0.000	0.000
95	A	101	LYS	1	0.851	0.911	36.702	0.040	0.040	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.024	0.006	36.962	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.000	0.000	39.512	0.004	0.004	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.013	-0.008	40.219	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	105	SER	0	-0.010	0.002	44.140	0.003	0.003	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.007	-0.019	44.125	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.049	0.025	47.557	0.002	0.002	0.000	0.000	0.000	0.000
102	A	108	TYR	0	-0.025	-0.014	46.161	0.002	0.002	0.000	0.000	0.000	0.000
103	A	109	SER	0	-0.002	-0.020	51.732	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	110	HIS	0	0.027	0.022	51.611	0.000	0.000	0.000	0.000	0.000	0.000
105	A	111	PRO	0	-0.021	-0.010	47.171	0.001	0.001	0.000	0.000	0.000	0.000
106	A	112	VAL	0	0.010	0.007	42.698	0.001	0.001	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.836	-0.906	42.692	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	114	ILE	0	-0.021	-0.013	36.500	0.003	0.003	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-0.877	-0.949	36.480	-0.053	-0.053	0.000	0.000	0.000	0.000
110	A	116	PRO	0	-0.097	-0.033	31.539	0.003	0.003	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.841	-0.930	29.931	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.906	-0.952	27.275	-0.084	-0.084	0.000	0.000	0.000	0.000
113	A	119	GLY	0	-0.006	-0.004	25.477	0.004	0.004	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.079	-0.035	25.492	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	121	GLU	-1	-0.808	-0.900	28.108	-0.098	-0.098	0.000	0.000	0.000	0.000
116	A	122	ILE	0	-0.001	-0.007	30.203	0.003	0.003	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.872	-0.917	30.562	-0.127	-0.127	0.000	0.000	0.000	0.000
118	A	124	VAL	0	-0.006	-0.017	34.292	0.004	0.004	0.000	0.000	0.000	0.000
119	A	125	PRO	0	-0.012	0.005	35.250	0.001	0.001	0.000	0.000	0.000	0.000
120	A	126	SER	0	0.038	0.013	37.845	0.002	0.002	0.000	0.000	0.000	0.000
121	A	127	GLN	0	0.033	0.012	40.760	0.001	0.001	0.000	0.000	0.000	0.000
122	A	128	THR	0	-0.002	-0.005	42.247	0.002	0.002	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.806	0.893	35.180	0.067	0.067	0.000	0.000	0.000	0.000
124	A	130	ILE	0	0.028	0.011	34.870	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	131	ILE	0	-0.007	-0.007	29.874	0.003	0.003	0.000	0.000	0.000	0.000
126	A	132	VAL	0	0.012	0.022	28.568	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.812	0.881	25.957	0.134	0.134	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.086	0.037	24.134	0.010	0.010	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.013	0.011	18.862	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	136	ASP	-1	-0.818	-0.904	18.871	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	137	LYS	1	0.962	0.968	19.732	0.100	0.100	0.000	0.000	0.000	0.000
132	A	138	GLN	0	-0.009	0.005	21.435	0.012	0.012	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.926	0.956	23.362	0.055	0.055	0.000	0.000	0.000	0.000
134	A	140	VAL	0	-0.041	0.000	24.255	0.001	0.001	0.000	0.000	0.000	0.000
135	A	141	GLY	0	-0.048	-0.028	25.613	0.003	0.003	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.931	-0.972	27.376	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	143	LEU	0	0.047	0.032	29.317	0.002	0.002	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.009	-0.011	30.465	0.001	0.001	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.010	-0.006	31.783	0.002	0.002	0.000	0.000	0.000	0.000
140	A	146	ASN	0	-0.011	-0.018	32.853	0.005	0.005	0.000	0.000	0.000	0.000
141	A	147	ILE	0	0.000	0.006	34.051	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.814	0.864	36.278	0.013	0.013	0.000	0.000	0.000	0.000
143	A	149	ALA	0	0.000	-0.006	37.813	0.002	0.002	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.009	0.018	39.672	0.002	0.002	0.000	0.000	0.000	0.000
145	A	151	ARG	1	0.832	0.917	42.005	0.016	0.016	0.000	0.000	0.000	0.000
146	A	152	PRO	0	0.045	0.045	41.140	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	PRO	0	-0.067	-0.035	41.164	0.000	0.000	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.812	-0.905	44.227	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	155	PRO	0	0.044	0.006	47.759	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	156	TYR	0	-0.002	0.017	48.733	0.000	0.000	0.000	0.000	0.000	0.000
151	A	157	LYS	1	0.841	0.898	50.162	0.015	0.015	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.041	0.023	46.306	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	LYS	1	0.908	0.950	45.577	0.014	0.014	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.008	0.022	44.783	0.003	0.003	0.000	0.000	0.000	0.000
155	A	161	ILE	0	-0.040	-0.015	38.645	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.909	0.961	38.773	0.030	0.030	0.000	0.000	0.000	0.000
157	A	163	TYR	0	0.024	-0.016	32.656	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	164	GLU	-1	-0.862	-0.928	31.985	-0.073	-0.073	0.000	0.000	0.000	0.000
159	A	165	GLY	0	0.028	0.018	33.557	0.001	0.001	0.000	0.000	0.000	0.000
160	A	166	GLU	-1	-0.828	-0.868	34.826	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	167	LEU	0	-0.001	-0.004	36.891	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	168	VAL	0	0.011	0.003	39.211	0.004	0.004	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.957	0.976	42.358	0.008	0.008	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.038	0.013	45.281	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:7:PRO)