FMO DATABASE

FMODB ID: 53LYZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1398661.135749
FMO2-HF: Nuclear repulsion	1337237.418801
FMO2-HF: Total energy	-61423.716947
FMO2-MP2: Total energy	-61606.1102

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.
-11.837	-6.046	7.516	-5.43	-7.878	-0.029

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 : 0.018 / q_NPA : 0.001

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	-0.894	-0.955	3.831	-3.595	-1.243	-0.010	-1.079	-1.263	0.004
4	A	10	ILE	0	-0.045	-0.009	5.441	0.539	0.539	0.000	0.000	0.000	0.000
5	A	11	PRO	0	0.003	0.011	8.131	0.155	0.155	0.000	0.000	0.000	0.000
6	A	12	ALA	0	0.066	0.014	11.343	0.067	0.067	0.000	0.000	0.000	0.000
7	A	13	GLY	0	-0.027	-0.017	14.405	0.027	0.027	0.000	0.000	0.000	0.000
8	A	14	VAL	0	-0.040	-0.015	11.621	0.063	0.063	0.000	0.000	0.000	0.000
9	A	15	THR	0	-0.029	-0.003	13.003	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	16	VAL	0	0.018	0.001	9.085	0.033	0.033	0.000	0.000	0.000	0.000
11	A	17	THR	0	-0.031	-0.018	11.979	0.029	0.029	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.003	0.000	10.390	0.004	0.004	0.000	0.000	0.000	0.000
13	A	19	ASN	0	0.019	0.011	13.737	0.011	0.011	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.021	0.021	16.204	0.006	0.006	0.000	0.000	0.000	0.000
15	A	21	ASN	0	0.013	0.001	14.641	0.005	0.005	0.000	0.000	0.000	0.000
16	A	22	THR	0	-0.026	-0.009	15.360	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	23	VAL	0	0.001	-0.012	10.885	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	24	THR	0	0.029	0.007	13.981	0.012	0.012	0.000	0.000	0.000	0.000
19	A	25	VAL	0	-0.022	-0.006	11.758	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	26	LYS	1	1.007	0.998	14.448	0.315	0.315	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.033	0.010	15.646	-0.077	-0.077	0.000	0.000	0.000	0.000
22	A	28	PRO	0	-0.032	-0.018	17.474	0.044	0.044	0.000	0.000	0.000	0.000
23	A	29	LYS	1	0.887	0.950	19.666	0.363	0.363	0.000	0.000	0.000	0.000
24	A	30	GLY	0	0.012	0.021	20.479	0.028	0.028	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.920	-0.975	18.726	-0.243	-0.243	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.053	-0.025	16.098	0.031	0.031	0.000	0.000	0.000	0.000
27	A	33	THR	0	0.059	0.036	16.667	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	34	ARG	1	0.893	0.951	14.507	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	35	THR	0	0.035	0.034	15.570	0.005	0.005	0.000	0.000	0.000	0.000
30	A	36	PHE	0	-0.048	-0.044	11.802	0.017	0.017	0.000	0.000	0.000	0.000
31	A	37	HIS	0	0.040	0.007	14.760	0.006	0.006	0.000	0.000	0.000	0.000
32	A	38	PRO	0	0.031	0.008	14.839	0.061	0.061	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.848	-0.926	16.091	0.441	0.441	0.000	0.000	0.000	0.000
34	A	40	MET	0	-0.139	-0.050	10.657	0.214	0.214	0.000	0.000	0.000	0.000
35	A	41	THR	0	0.016	0.018	10.744	-0.160	-0.160	0.000	0.000	0.000	0.000
36	A	42	ILE	0	-0.023	-0.015	7.431	0.335	0.335	0.000	0.000	0.000	0.000
37	A	43	THR	0	0.015	0.007	7.250	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	44	VAL	0	0.014	0.010	6.417	-0.118	-0.118	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.896	-0.950	5.213	0.487	0.487	0.000	0.000	0.000	0.000
40	A	46	GLY	0	-0.006	-0.009	6.446	-0.312	-0.312	0.000	0.000	0.000	0.000
41	A	47	ASN	0	-0.002	-0.009	6.840	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.003	0.009	1.911	-1.063	-1.321	3.812	-1.241	-2.314	-0.001
43	A	49	ILE	0	-0.019	0.004	3.347	0.365	1.044	0.038	-0.207	-0.509	-0.001
44	A	50	THR	0	0.050	0.016	2.494	-4.440	-1.666	3.668	-2.942	-3.500	-0.031
45	A	51	VAL	0	-0.013	-0.012	3.610	-1.068	-1.020	0.009	0.071	-0.128	0.000
46	A	52	THR	0	0.019	0.023	5.743	1.176	1.176	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.841	0.910	8.683	-1.793	-1.793	0.000	0.000	0.000	0.000
48	A	54	PRO	0	0.012	0.006	11.636	0.027	0.027	0.000	0.000	0.000	0.000
49	A	55	SER	0	0.020	-0.015	15.127	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	56	ASP	-1	-0.840	-0.926	14.304	1.110	1.110	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.839	-0.911	16.563	0.366	0.366	0.000	0.000	0.000	0.000
52	A	58	LYS	1	0.956	0.963	17.244	-0.260	-0.260	0.000	0.000	0.000	0.000
53	A	59	HIS	0	0.040	0.015	17.142	0.054	0.054	0.000	0.000	0.000	0.000
54	A	60	HIS	0	0.099	0.079	14.592	0.053	0.053	0.000	0.000	0.000	0.000
55	A	61	ARG	1	0.820	0.919	12.675	-0.701	-0.701	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.009	-0.015	12.498	0.102	0.102	0.000	0.000	0.000	0.000
57	A	63	LEU	0	0.029	0.015	13.707	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	64	HIS	0	-0.021	-0.020	6.481	-0.536	-0.536	0.000	0.000	0.000	0.000
59	A	65	GLY	0	-0.010	-0.001	8.708	0.200	0.200	0.000	0.000	0.000	0.000
60	A	66	THR	0	0.006	0.007	9.912	-0.197	-0.197	0.000	0.000	0.000	0.000
61	A	67	THR	0	-0.010	-0.018	8.508	-0.187	-0.187	0.000	0.000	0.000	0.000
62	A	68	ARG	1	0.963	0.977	4.240	-3.057	-2.861	-0.001	-0.032	-0.164	0.000
63	A	69	SER	0	-0.017	-0.006	7.188	-0.496	-0.496	0.000	0.000	0.000	0.000
64	A	70	LEU	0	-0.030	-0.015	10.008	-0.175	-0.175	0.000	0.000	0.000	0.000
65	A	71	LEU	0	0.026	0.018	6.222	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	72	ALA	0	0.031	0.026	7.824	-0.193	-0.193	0.000	0.000	0.000	0.000
67	A	73	ASN	0	0.045	0.007	9.068	-0.079	-0.079	0.000	0.000	0.000	0.000
68	A	74	MET	0	-0.051	-0.005	11.711	0.048	0.048	0.000	0.000	0.000	0.000
69	A	75	VAL	0	0.009	0.005	8.544	0.045	0.045	0.000	0.000	0.000	0.000
70	A	76	GLU	-1	-0.969	-0.979	11.911	-0.462	-0.462	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.028	0.008	14.176	0.051	0.051	0.000	0.000	0.000	0.000
72	A	78	VAL	0	-0.002	0.012	14.608	0.039	0.039	0.000	0.000	0.000	0.000
73	A	79	SER	0	-0.038	-0.018	14.292	0.014	0.014	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.922	0.942	13.575	0.740	0.740	0.000	0.000	0.000	0.000
75	A	81	GLY	0	-0.021	0.012	18.517	0.044	0.044	0.000	0.000	0.000	0.000
76	A	82	TYR	0	-0.052	-0.024	15.851	0.011	0.011	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.888	-0.971	22.312	-0.172	-0.172	0.000	0.000	0.000	0.000
78	A	84	LYS	1	0.848	0.930	26.009	0.098	0.098	0.000	0.000	0.000	0.000
79	A	85	ALA	0	0.051	0.040	28.687	0.003	0.003	0.000	0.000	0.000	0.000
80	A	86	LEU	0	-0.047	-0.027	32.117	0.007	0.007	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.878	-0.946	35.532	-0.078	-0.078	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.065	-0.014	38.933	0.005	0.005	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.025	0.011	42.504	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.044	-0.002	45.180	0.003	0.003	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.009	0.004	48.769	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	92	GLY	0	-0.003	-0.005	51.047	0.002	0.002	0.000	0.000	0.000	0.000
87	A	93	TYR	0	-0.074	-0.031	46.224	0.001	0.001	0.000	0.000	0.000	0.000
88	A	94	ARG	1	0.949	0.967	45.235	0.048	0.048	0.000	0.000	0.000	0.000
89	A	95	ALA	0	0.021	0.017	40.896	0.002	0.002	0.000	0.000	0.000	0.000
90	A	96	SER	0	-0.021	-0.009	42.499	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.936	0.969	35.273	0.101	0.101	0.000	0.000	0.000	0.000
92	A	98	GLN	0	0.012	0.026	40.798	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	99	GLY	0	0.042	0.023	40.300	0.002	0.002	0.000	0.000	0.000	0.000
94	A	100	LYS	1	0.929	0.953	31.247	0.110	0.110	0.000	0.000	0.000	0.000
95	A	101	LYS	1	0.985	0.989	36.704	0.055	0.055	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.026	0.010	37.212	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.004	0.002	39.522	0.004	0.004	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.018	-0.009	40.419	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	105	SER	0	-0.014	0.000	44.159	0.004	0.004	0.000	0.000	0.000	0.000
100	A	106	VAL	0	0.007	-0.017	44.186	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	107	GLY	0	0.036	0.011	47.583	0.002	0.002	0.000	0.000	0.000	0.000
102	A	108	TYR	0	-0.024	-0.013	46.182	0.003	0.003	0.000	0.000	0.000	0.000
103	A	109	SER	0	-0.011	-0.050	51.757	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	110	HIS	0	0.031	0.046	51.520	0.000	0.000	0.000	0.000	0.000	0.000
105	A	111	PRO	0	-0.032	-0.011	47.271	0.000	0.000	0.000	0.000	0.000	0.000
106	A	112	VAL	0	0.019	0.011	42.751	0.002	0.002	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.949	-0.980	42.693	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	114	ILE	0	-0.009	-0.008	36.485	0.002	0.002	0.000	0.000	0.000	0.000
109	A	115	GLU	-1	-0.929	-0.972	36.427	-0.070	-0.070	0.000	0.000	0.000	0.000
110	A	116	PRO	0	-0.099	-0.031	31.563	0.002	0.002	0.000	0.000	0.000	0.000
111	A	117	GLU	-1	-0.813	-0.917	30.080	-0.061	-0.061	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.911	-0.954	27.183	-0.112	-0.112	0.000	0.000	0.000	0.000
113	A	119	GLY	0	-0.003	0.004	25.476	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	LEU	0	-0.071	-0.030	25.495	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	121	GLU	-1	-0.951	-0.978	27.801	-0.159	-0.159	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.013	-0.006	30.209	0.001	0.001	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.899	-0.945	30.739	-0.153	-0.153	0.000	0.000	0.000	0.000
118	A	124	VAL	0	-0.004	-0.015	34.301	0.003	0.003	0.000	0.000	0.000	0.000
119	A	125	PRO	0	-0.009	0.002	35.322	0.002	0.002	0.000	0.000	0.000	0.000
120	A	126	SER	0	0.021	0.013	37.803	0.004	0.004	0.000	0.000	0.000	0.000
121	A	127	GLN	0	0.029	0.005	40.760	0.000	0.000	0.000	0.000	0.000	0.000
122	A	128	THR	0	-0.005	-0.002	42.226	0.002	0.002	0.000	0.000	0.000	0.000
123	A	129	LYS	1	0.972	0.999	35.046	0.100	0.100	0.000	0.000	0.000	0.000
124	A	130	ILE	0	0.015	0.009	34.955	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	131	ILE	0	0.019	0.000	29.930	0.001	0.001	0.000	0.000	0.000	0.000
126	A	132	VAL	0	0.005	0.018	28.538	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.879	0.924	25.897	0.171	0.171	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.082	0.039	24.143	0.014	0.014	0.000	0.000	0.000	0.000
129	A	135	ALA	0	0.023	0.018	18.842	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	136	ASP	-1	-0.834	-0.922	18.885	-0.132	-0.132	0.000	0.000	0.000	0.000
131	A	137	LYS	1	0.934	0.962	19.695	0.176	0.176	0.000	0.000	0.000	0.000
132	A	138	GLN	0	0.014	0.011	21.464	0.011	0.011	0.000	0.000	0.000	0.000
133	A	139	ARG	1	0.915	0.944	23.393	0.104	0.104	0.000	0.000	0.000	0.000
134	A	140	VAL	0	-0.042	0.001	23.883	0.006	0.006	0.000	0.000	0.000	0.000
135	A	141	GLY	0	-0.052	-0.032	25.647	0.006	0.006	0.000	0.000	0.000	0.000
136	A	142	GLU	-1	-0.933	-0.975	27.409	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	143	LEU	0	0.036	0.024	29.343	0.005	0.005	0.000	0.000	0.000	0.000
138	A	144	ALA	0	-0.005	-0.012	30.493	0.004	0.004	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.010	-0.005	31.818	0.004	0.004	0.000	0.000	0.000	0.000
140	A	146	ASN	0	0.031	0.009	33.273	0.010	0.010	0.000	0.000	0.000	0.000
141	A	147	ILE	0	-0.018	-0.005	34.480	0.002	0.002	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.814	0.880	36.309	0.043	0.043	0.000	0.000	0.000	0.000
143	A	149	ALA	0	-0.006	-0.009	37.843	0.003	0.003	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.007	0.019	39.705	0.004	0.004	0.000	0.000	0.000	0.000
145	A	151	ARG	1	0.853	0.936	42.032	0.035	0.035	0.000	0.000	0.000	0.000
146	A	152	PRO	0	0.048	0.046	41.343	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	153	PRO	0	-0.065	-0.035	40.961	0.001	0.001	0.000	0.000	0.000	0.000
148	A	154	GLU	-1	-0.837	-0.929	44.035	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	155	PRO	0	0.041	0.004	47.556	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	156	TYR	0	0.006	0.018	48.524	0.000	0.000	0.000	0.000	0.000	0.000
151	A	157	LYS	1	0.909	0.928	50.414	0.031	0.031	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.014	0.011	46.120	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	159	LYS	1	0.890	0.945	45.425	0.029	0.029	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.005	0.022	44.676	0.003	0.003	0.000	0.000	0.000	0.000
155	A	161	ILE	0	-0.038	-0.014	38.608	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	162	ARG	1	0.904	0.956	38.348	0.055	0.055	0.000	0.000	0.000	0.000
157	A	163	TYR	0	-0.004	-0.019	32.905	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	164	GLU	-1	-0.958	-0.989	32.126	-0.107	-0.107	0.000	0.000	0.000	0.000
159	A	165	GLY	0	0.047	0.031	33.426	0.002	0.002	0.000	0.000	0.000	0.000
160	A	166	GLU	-1	-0.839	-0.895	34.710	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	167	LEU	0	0.003	-0.009	36.733	0.001	0.001	0.000	0.000	0.000	0.000
162	A	168	VAL	0	-0.003	0.009	39.048	0.004	0.004	0.000	0.000	0.000	0.000
163	A	169	ARG	1	0.956	0.964	42.181	0.031	0.031	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.034	0.032	45.111	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)