FMO DATABASE

FMODB ID: 2279R

Calculation Name: 1RL2-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RL2

Chain ID: A

ChEMBL ID:

UniProt ID: P04257

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	137
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1161965.011154
FMO2-HF: Nuclear repulsion	1110765.61044
FMO2-HF: Total energy	-51199.400714
FMO2-MP2: Total energy	-51349.379072

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:60:GLN )

Summations of interaction energy for fragment #1(A:60:GLN )

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.
-17.014	-17.294	25.147	-13.083	-11.782	-0.134

Interaction energy analysis for fragmet #1(A:60:GLN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.830 / q_NPA : 0.912

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	62	ARG	1	1.057	1.035	3.815	27.740	33.147	-0.055	-3.033	-2.318	-0.014
4	A	63	ILE	0	-0.002	0.023	7.274	2.365	2.365	0.000	0.000	0.000	0.000
5	A	64	ILE	0	0.000	0.016	7.345	-1.987	-1.987	0.000	0.000	0.000	0.000
6	A	65	ASP	-1	-0.784	-0.867	10.018	-18.035	-18.035	0.000	0.000	0.000	0.000
7	A	66	PHE	0	-0.045	-0.044	12.687	0.088	0.088	0.000	0.000	0.000	0.000
8	A	67	LYS	1	0.978	0.972	15.689	16.719	16.719	0.000	0.000	0.000	0.000
9	A	68	ARG	1	0.784	0.886	14.401	19.949	19.949	0.000	0.000	0.000	0.000
10	A	69	ASP	-1	-0.835	-0.930	17.364	-15.643	-15.643	0.000	0.000	0.000	0.000
11	A	70	LYS	1	0.808	0.922	15.593	18.085	18.085	0.000	0.000	0.000	0.000
12	A	71	ASP	-1	-0.742	-0.853	19.225	-13.647	-13.647	0.000	0.000	0.000	0.000
13	A	72	GLY	0	0.006	0.012	22.327	0.231	0.231	0.000	0.000	0.000	0.000
14	A	73	ILE	0	-0.048	-0.020	18.658	0.076	0.076	0.000	0.000	0.000	0.000
15	A	74	PRO	0	0.020	0.026	18.797	-0.882	-0.882	0.000	0.000	0.000	0.000
16	A	75	GLY	0	0.053	0.018	15.127	-0.598	-0.598	0.000	0.000	0.000	0.000
17	A	76	ARG	1	0.945	0.998	13.692	21.989	21.989	0.000	0.000	0.000	0.000
18	A	77	VAL	0	-0.010	-0.009	10.410	-2.399	-2.399	0.000	0.000	0.000	0.000
19	A	78	ALA	0	-0.030	-0.016	8.194	1.310	1.310	0.000	0.000	0.000	0.000
20	A	79	THR	0	-0.001	-0.010	4.439	2.384	2.451	0.000	-0.003	-0.063	0.000
21	A	80	ILE	0	-0.003	-0.006	7.468	-0.231	-0.231	0.000	0.000	0.000	0.000
22	A	81	GLU	-1	-0.841	-0.919	1.925	-128.362	-135.192	21.915	-8.307	-6.779	-0.099
23	A	82	TYR	0	0.034	0.029	6.603	0.907	0.907	0.000	0.000	0.000	0.000
24	A	83	ASP	-1	-0.837	-0.924	5.761	-40.722	-40.722	0.000	0.000	0.000	0.000
25	A	84	PRO	0	0.024	-0.005	7.054	3.516	3.516	0.000	0.000	0.000	0.000
26	A	85	ASN	0	-0.010	0.003	8.977	3.839	3.839	0.000	0.000	0.000	0.000
27	A	86	ARG	1	0.795	0.887	7.315	34.685	34.685	0.000	0.000	0.000	0.000
28	A	87	SER	0	-0.031	-0.003	11.180	1.780	1.780	0.000	0.000	0.000	0.000
29	A	88	ALA	0	-0.006	-0.011	10.546	1.558	1.558	0.000	0.000	0.000	0.000
30	A	89	ASN	0	0.004	0.012	8.895	-4.264	-4.264	0.000	0.000	0.000	0.000
31	A	90	ILE	0	-0.023	-0.003	3.566	2.472	2.691	0.007	-0.059	-0.166	0.000
32	A	91	ALA	0	0.008	-0.009	6.282	-4.149	-4.149	0.000	0.000	0.000	0.000
33	A	92	LEU	0	-0.033	0.007	4.634	0.130	0.180	0.000	-0.003	-0.047	0.000
34	A	93	ILE	0	-0.026	-0.019	6.430	3.493	3.493	0.000	0.000	0.000	0.000
35	A	94	ASN	0	0.001	-0.011	9.998	-1.902	-1.902	0.000	0.000	0.000	0.000
36	A	95	TYR	0	0.028	-0.007	12.006	1.387	1.387	0.000	0.000	0.000	0.000
37	A	96	ALA	0	0.012	0.010	15.266	-0.112	-0.112	0.000	0.000	0.000	0.000
38	A	97	ASP	-1	-0.809	-0.878	17.333	-16.982	-16.982	0.000	0.000	0.000	0.000
39	A	98	GLY	0	-0.008	-0.008	15.632	0.270	0.270	0.000	0.000	0.000	0.000
40	A	99	GLU	-1	-0.844	-0.899	13.402	-21.202	-21.202	0.000	0.000	0.000	0.000
41	A	100	LYS	1	0.905	0.949	7.238	33.268	33.268	0.000	0.000	0.000	0.000
42	A	101	ARG	1	0.779	0.859	9.108	20.328	20.328	0.000	0.000	0.000	0.000
43	A	102	TYR	0	0.036	0.020	2.464	-18.684	-17.877	3.280	-1.678	-2.409	-0.021
44	A	103	ILE	0	0.021	0.014	7.427	3.798	3.798	0.000	0.000	0.000	0.000
45	A	104	ILE	0	-0.001	0.010	8.843	-3.372	-3.372	0.000	0.000	0.000	0.000
46	A	105	ALA	0	-0.025	-0.028	9.946	1.321	1.321	0.000	0.000	0.000	0.000
47	A	106	PRO	0	-0.006	0.000	11.764	0.751	0.751	0.000	0.000	0.000	0.000
48	A	107	LYS	1	1.000	0.994	15.167	14.207	14.207	0.000	0.000	0.000	0.000
49	A	108	ASN	0	-0.052	-0.042	17.201	0.329	0.329	0.000	0.000	0.000	0.000
50	A	109	LEU	0	0.029	0.025	11.879	0.382	0.382	0.000	0.000	0.000	0.000
51	A	110	LYS	1	0.940	0.935	14.248	17.348	17.348	0.000	0.000	0.000	0.000
52	A	111	VAL	0	0.031	0.014	10.494	0.071	0.071	0.000	0.000	0.000	0.000
53	A	112	GLY	0	-0.046	-0.041	13.143	1.636	1.636	0.000	0.000	0.000	0.000
54	A	113	MET	0	-0.026	0.010	15.588	0.998	0.998	0.000	0.000	0.000	0.000
55	A	114	GLU	-1	-0.895	-0.940	15.675	-16.360	-16.360	0.000	0.000	0.000	0.000
56	A	115	ILE	0	-0.065	-0.032	14.152	0.122	0.122	0.000	0.000	0.000	0.000
57	A	116	MET	0	0.037	0.011	17.258	0.297	0.297	0.000	0.000	0.000	0.000
58	A	117	SER	0	-0.026	-0.037	18.940	-0.771	-0.771	0.000	0.000	0.000	0.000
59	A	118	GLY	0	0.057	0.013	20.845	0.297	0.297	0.000	0.000	0.000	0.000
60	A	119	PRO	0	-0.081	-0.063	24.366	-0.087	-0.087	0.000	0.000	0.000	0.000
61	A	120	ASP	-1	-0.909	-0.943	27.026	-10.606	-10.606	0.000	0.000	0.000	0.000
62	A	121	ALA	0	-0.047	-0.003	22.667	-0.123	-0.123	0.000	0.000	0.000	0.000
63	A	122	ASP	-1	-0.799	-0.906	23.807	-12.918	-12.918	0.000	0.000	0.000	0.000
64	A	123	ILE	0	-0.030	-0.015	24.065	-0.564	-0.564	0.000	0.000	0.000	0.000
65	A	124	LYS	1	0.893	0.956	19.572	15.786	15.786	0.000	0.000	0.000	0.000
66	A	125	ILE	0	-0.004	-0.003	17.436	-0.365	-0.365	0.000	0.000	0.000	0.000
67	A	126	GLY	0	0.004	0.010	16.243	-0.686	-0.686	0.000	0.000	0.000	0.000
68	A	127	ASN	0	0.005	0.014	16.749	-1.643	-1.643	0.000	0.000	0.000	0.000
69	A	128	ALA	0	-0.043	-0.017	18.701	0.195	0.195	0.000	0.000	0.000	0.000
70	A	129	LEU	0	0.043	0.017	20.556	0.164	0.164	0.000	0.000	0.000	0.000
71	A	130	PRO	0	0.011	0.018	24.220	-0.076	-0.076	0.000	0.000	0.000	0.000
72	A	131	LEU	0	0.086	0.018	27.038	0.133	0.133	0.000	0.000	0.000	0.000
73	A	132	GLU	-1	-0.861	-0.911	28.623	-9.406	-9.406	0.000	0.000	0.000	0.000
74	A	133	ASN	0	-0.037	-0.031	28.501	0.158	0.158	0.000	0.000	0.000	0.000
75	A	134	ILE	0	-0.026	-0.016	25.081	-0.117	-0.117	0.000	0.000	0.000	0.000
76	A	135	PRO	0	-0.023	-0.011	28.794	0.358	0.358	0.000	0.000	0.000	0.000
77	A	136	VAL	0	0.047	0.046	30.721	-0.308	-0.308	0.000	0.000	0.000	0.000
78	A	137	GLY	0	0.013	0.002	31.994	0.050	0.050	0.000	0.000	0.000	0.000
79	A	138	THR	0	-0.050	-0.039	25.645	-0.287	-0.287	0.000	0.000	0.000	0.000
80	A	139	LEU	0	0.015	0.013	24.715	0.104	0.104	0.000	0.000	0.000	0.000
81	A	140	VAL	0	-0.001	-0.020	22.895	-0.461	-0.461	0.000	0.000	0.000	0.000
82	A	141	HIS	0	-0.039	-0.031	17.216	-0.713	-0.713	0.000	0.000	0.000	0.000
83	A	142	ASN	0	-0.027	-0.023	17.565	-0.267	-0.267	0.000	0.000	0.000	0.000
84	A	143	ILE	0	-0.008	0.000	19.623	0.155	0.155	0.000	0.000	0.000	0.000
85	A	144	GLU	-1	-0.752	-0.866	22.658	-12.960	-12.960	0.000	0.000	0.000	0.000
86	A	145	LEU	0	-0.060	-0.031	24.557	0.493	0.493	0.000	0.000	0.000	0.000
87	A	146	LYS	1	0.941	0.958	27.297	10.870	10.870	0.000	0.000	0.000	0.000
88	A	147	PRO	0	-0.019	-0.028	27.208	-0.408	-0.408	0.000	0.000	0.000	0.000
89	A	148	GLY	0	0.095	0.072	24.816	0.299	0.299	0.000	0.000	0.000	0.000
90	A	149	ARG	1	0.784	0.899	23.468	11.206	11.206	0.000	0.000	0.000	0.000
91	A	150	GLY	0	0.051	0.018	20.583	-0.468	-0.468	0.000	0.000	0.000	0.000
92	A	151	GLY	0	0.002	0.006	19.544	0.581	0.581	0.000	0.000	0.000	0.000
93	A	152	GLN	0	-0.060	-0.061	20.362	-0.094	-0.094	0.000	0.000	0.000	0.000
94	A	153	LEU	0	0.004	0.000	22.484	-0.096	-0.096	0.000	0.000	0.000	0.000
95	A	154	VAL	0	0.036	0.022	20.073	-0.444	-0.444	0.000	0.000	0.000	0.000
96	A	155	ARG	1	0.954	0.989	16.447	17.402	17.402	0.000	0.000	0.000	0.000
97	A	156	ALA	0	0.015	-0.007	13.599	-1.040	-1.040	0.000	0.000	0.000	0.000
98	A	157	ALA	0	0.028	0.019	15.448	-0.499	-0.499	0.000	0.000	0.000	0.000
99	A	158	GLY	0	0.011	0.018	18.060	0.632	0.632	0.000	0.000	0.000	0.000
100	A	159	THR	0	0.010	-0.008	21.583	-0.076	-0.076	0.000	0.000	0.000	0.000
101	A	160	SER	0	-0.021	-0.046	21.691	-0.056	-0.056	0.000	0.000	0.000	0.000
102	A	161	ALA	0	-0.013	0.019	23.753	0.496	0.496	0.000	0.000	0.000	0.000
103	A	162	GLN	0	-0.001	0.004	26.474	-0.147	-0.147	0.000	0.000	0.000	0.000
104	A	163	VAL	0	-0.008	0.015	28.553	0.330	0.330	0.000	0.000	0.000	0.000
105	A	164	LEU	0	-0.006	-0.014	31.006	0.111	0.111	0.000	0.000	0.000	0.000
106	A	165	GLY	0	0.049	0.008	34.706	0.257	0.257	0.000	0.000	0.000	0.000
107	A	166	LYS	1	0.837	0.944	32.506	9.389	9.389	0.000	0.000	0.000	0.000
108	A	167	GLU	-1	-0.891	-0.940	36.818	-7.334	-7.334	0.000	0.000	0.000	0.000
109	A	168	GLY	0	0.027	0.020	39.235	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	169	LYS	1	0.929	0.968	37.332	7.978	7.978	0.000	0.000	0.000	0.000
111	A	170	TYR	0	-0.013	-0.032	35.245	-0.145	-0.145	0.000	0.000	0.000	0.000
112	A	171	VAL	0	0.025	0.025	31.136	0.131	0.131	0.000	0.000	0.000	0.000
113	A	172	ILE	0	-0.008	0.001	33.773	-0.107	-0.107	0.000	0.000	0.000	0.000
114	A	173	VAL	0	0.012	-0.002	28.591	-0.151	-0.151	0.000	0.000	0.000	0.000
115	A	174	ARG	1	0.988	1.015	31.509	9.787	9.787	0.000	0.000	0.000	0.000
116	A	175	LEU	0	-0.023	-0.020	27.724	-0.484	-0.484	0.000	0.000	0.000	0.000
117	A	176	ALA	0	0.052	0.021	26.989	0.310	0.310	0.000	0.000	0.000	0.000
118	A	177	SER	0	-0.019	-0.006	29.079	0.220	0.220	0.000	0.000	0.000	0.000
119	A	178	GLY	0	-0.019	-0.026	31.674	0.324	0.324	0.000	0.000	0.000	0.000
120	A	179	GLU	-1	-0.892	-0.937	32.438	-9.652	-9.652	0.000	0.000	0.000	0.000
121	A	180	VAL	0	0.023	0.008	33.255	-0.266	-0.266	0.000	0.000	0.000	0.000
122	A	181	ARG	1	0.872	0.938	30.433	10.215	10.215	0.000	0.000	0.000	0.000
123	A	182	MET	0	0.025	0.021	33.870	-0.060	-0.060	0.000	0.000	0.000	0.000
124	A	183	ILE	0	-0.032	-0.027	28.985	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	184	LEU	0	0.026	0.011	32.067	0.152	0.152	0.000	0.000	0.000	0.000
126	A	185	GLY	0	0.063	0.036	31.033	-0.336	-0.336	0.000	0.000	0.000	0.000
127	A	186	LYS	1	0.888	0.920	30.335	9.245	9.245	0.000	0.000	0.000	0.000
128	A	187	CYS	0	-0.085	-0.014	27.426	-0.178	-0.178	0.000	0.000	0.000	0.000
129	A	188	ARG	1	0.840	0.923	21.519	13.654	13.654	0.000	0.000	0.000	0.000
130	A	189	ALA	0	0.003	0.007	22.425	-0.046	-0.046	0.000	0.000	0.000	0.000
131	A	190	THR	0	-0.012	-0.007	16.909	-0.390	-0.390	0.000	0.000	0.000	0.000
132	A	191	VAL	0	0.042	0.030	20.245	0.255	0.255	0.000	0.000	0.000	0.000
133	A	192	GLY	0	0.024	-0.003	19.606	-1.012	-1.012	0.000	0.000	0.000	0.000
134	A	193	GLU	-1	-0.952	-0.948	20.027	-13.208	-13.208	0.000	0.000	0.000	0.000
135	A	194	VAL	0	0.000	-0.010	16.694	-1.087	-1.087	0.000	0.000	0.000	0.000
136	A	195	GLY	0	-0.034	-0.022	16.915	0.286	0.286	0.000	0.000	0.000	0.000
137	A	1	NME	0	0.016	0.040	16.701	0.879	0.879	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:60:GLN )