FMO DATABASE

FMODB ID: 7GQRK

Calculation Name: 3LR3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LR3

Chain ID: A

ChEMBL ID:

UniProt ID: Q63T74

Base Structure: X-ray

Registration Date: 2023-06-19

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	114
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-948843.340815
FMO2-HF: Nuclear repulsion	903652.853067
FMO2-HF: Total energy	-45190.487747
FMO2-MP2: Total energy	-45325.891529

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:37:GLU)

Summations of interaction energy for fragment #1(A:37:GLU)

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.
-23.68	-18.507	12.072	-8.043	-9.202	0.067

Interaction energy analysis for fragmet #1(A:37:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.840 / q_NPA : -0.924

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	39	ARG	1	0.953	0.968	3.767	-34.096	-32.382	-0.004	-0.735	-0.975	0.003
4	A	40	ALA	0	-0.008	-0.003	2.847	-5.820	-4.951	0.195	-0.302	-0.761	-0.001
5	A	41	GLN	0	0.050	0.013	1.837	-38.955	-39.028	9.543	-4.765	-4.705	0.061
6	A	42	ARG	1	0.839	0.925	4.879	-33.711	-33.568	-0.001	-0.015	-0.127	0.000
7	A	43	VAL	0	0.001	-0.011	7.882	-3.484	-3.484	0.000	0.000	0.000	0.000
8	A	44	ALA	0	0.030	0.033	7.618	-3.027	-3.027	0.000	0.000	0.000	0.000
9	A	45	LEU	0	0.003	-0.004	7.519	-3.576	-3.576	0.000	0.000	0.000	0.000
10	A	46	GLN	0	-0.015	-0.006	10.432	-1.261	-1.261	0.000	0.000	0.000	0.000
11	A	47	LEU	0	0.033	0.018	12.381	-1.706	-1.706	0.000	0.000	0.000	0.000
12	A	48	VAL	0	0.010	0.005	11.498	-1.544	-1.544	0.000	0.000	0.000	0.000
13	A	49	ALA	0	-0.055	-0.021	14.439	-1.560	-1.560	0.000	0.000	0.000	0.000
14	A	50	ILE	0	0.074	0.037	16.431	-1.093	-1.093	0.000	0.000	0.000	0.000
15	A	51	VAL	0	0.028	0.035	17.755	-1.072	-1.072	0.000	0.000	0.000	0.000
16	A	52	LYS	1	0.933	0.959	16.374	-19.134	-19.134	0.000	0.000	0.000	0.000
17	A	53	LEU	0	-0.008	0.017	19.920	-0.843	-0.843	0.000	0.000	0.000	0.000
18	A	54	THR	0	0.044	0.016	22.181	-0.841	-0.841	0.000	0.000	0.000	0.000
19	A	55	ARG	1	0.925	0.971	20.142	-15.330	-15.330	0.000	0.000	0.000	0.000
20	A	56	THR	0	-0.072	-0.058	23.176	-0.546	-0.546	0.000	0.000	0.000	0.000
21	A	57	ALA	0	0.028	0.015	25.731	-0.481	-0.481	0.000	0.000	0.000	0.000
22	A	58	LEU	0	0.003	0.001	27.826	-0.466	-0.466	0.000	0.000	0.000	0.000
23	A	59	LEU	0	-0.023	0.002	27.038	-0.380	-0.380	0.000	0.000	0.000	0.000
24	A	60	TYR	0	-0.044	-0.030	27.368	-0.379	-0.379	0.000	0.000	0.000	0.000
25	A	61	SER	0	-0.044	-0.006	31.831	-0.386	-0.386	0.000	0.000	0.000	0.000
26	A	62	ASP	-1	-0.826	-0.922	33.882	7.908	7.908	0.000	0.000	0.000	0.000
27	A	63	PRO	0	-0.035	-0.032	37.597	0.065	0.065	0.000	0.000	0.000	0.000
28	A	64	ASP	-1	-0.928	-0.952	38.702	7.397	7.397	0.000	0.000	0.000	0.000
29	A	65	LEU	0	-0.017	-0.008	37.795	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	66	ARG	1	0.871	0.943	34.050	-9.104	-9.104	0.000	0.000	0.000	0.000
31	A	67	ARG	1	0.968	0.960	34.812	-8.396	-8.396	0.000	0.000	0.000	0.000
32	A	68	ALA	0	0.024	0.015	36.346	0.093	0.093	0.000	0.000	0.000	0.000
33	A	69	LEU	0	0.034	0.015	30.615	0.100	0.100	0.000	0.000	0.000	0.000
34	A	70	LEU	0	-0.042	-0.021	30.442	0.235	0.235	0.000	0.000	0.000	0.000
35	A	71	GLN	0	-0.028	-0.011	32.062	0.000	0.000	0.000	0.000	0.000	0.000
36	A	72	ASP	-1	-0.873	-0.900	32.645	9.579	9.579	0.000	0.000	0.000	0.000
37	A	73	LEU	0	0.009	-0.001	26.767	0.230	0.230	0.000	0.000	0.000	0.000
38	A	74	GLU	-1	-0.862	-0.909	28.500	10.334	10.334	0.000	0.000	0.000	0.000
39	A	75	SER	0	-0.070	-0.050	29.462	0.079	0.079	0.000	0.000	0.000	0.000
40	A	76	ASN	0	-0.098	-0.068	30.850	-0.115	-0.115	0.000	0.000	0.000	0.000
41	A	77	GLU	-1	-0.933	-0.962	25.884	11.292	11.292	0.000	0.000	0.000	0.000
42	A	78	GLY	0	-0.031	0.005	25.120	0.580	0.580	0.000	0.000	0.000	0.000
43	A	79	VAL	0	-0.087	-0.051	23.281	0.585	0.585	0.000	0.000	0.000	0.000
44	A	80	ARG	1	0.860	0.925	25.557	-10.539	-10.539	0.000	0.000	0.000	0.000
45	A	81	VAL	0	-0.004	-0.005	26.213	0.506	0.506	0.000	0.000	0.000	0.000
46	A	82	TYR	0	-0.020	-0.017	27.762	-0.693	-0.693	0.000	0.000	0.000	0.000
47	A	83	PRO	0	0.017	0.016	28.849	0.393	0.393	0.000	0.000	0.000	0.000
48	A	84	ARG	1	0.935	0.967	23.793	-12.751	-12.751	0.000	0.000	0.000	0.000
49	A	85	GLU	-1	-0.890	-0.944	29.522	9.308	9.308	0.000	0.000	0.000	0.000
50	A	86	LYS	1	0.851	0.897	30.325	-10.169	-10.169	0.000	0.000	0.000	0.000
51	A	87	THR	0	-0.020	-0.015	30.862	0.074	0.074	0.000	0.000	0.000	0.000
52	A	88	ASP	-1	-0.795	-0.855	28.767	10.469	10.469	0.000	0.000	0.000	0.000
53	A	89	LYS	1	0.906	0.948	28.537	-9.489	-9.489	0.000	0.000	0.000	0.000
54	A	90	PHE	0	0.043	0.015	21.551	0.145	0.145	0.000	0.000	0.000	0.000
55	A	91	LYS	1	0.916	0.973	22.125	-12.791	-12.791	0.000	0.000	0.000	0.000
56	A	92	LEU	0	0.029	0.013	17.834	0.334	0.334	0.000	0.000	0.000	0.000
57	A	93	GLN	0	0.015	0.001	13.083	-1.224	-1.224	0.000	0.000	0.000	0.000
58	A	94	PRO	0	0.024	0.021	15.329	0.150	0.150	0.000	0.000	0.000	0.000
59	A	95	ASP	-1	-0.865	-0.933	12.451	22.719	22.719	0.000	0.000	0.000	0.000
60	A	96	GLU	-1	-0.922	-0.960	12.174	16.504	16.504	0.000	0.000	0.000	0.000
61	A	97	SER	0	-0.005	-0.008	8.976	1.980	1.980	0.000	0.000	0.000	0.000
62	A	98	VAL	0	0.015	-0.005	3.768	1.161	1.295	0.000	-0.025	-0.110	0.000
63	A	99	ASN	0	-0.039	-0.015	6.616	3.231	3.231	0.000	0.000	0.000	0.000
64	A	100	ARG	1	0.827	0.890	9.765	-19.944	-19.944	0.000	0.000	0.000	0.000
65	A	101	LEU	0	-0.019	-0.001	2.127	-5.537	-3.341	2.340	-2.194	-2.343	0.004
66	A	102	ILE	0	0.016	0.007	6.524	2.515	2.515	0.000	0.000	0.000	0.000
67	A	103	GLU	-1	-0.804	-0.893	7.835	21.150	21.150	0.000	0.000	0.000	0.000
68	A	104	HIS	0	-0.055	-0.018	5.944	-5.885	-5.885	0.000	0.000	0.000	0.000
69	A	105	ASP	-1	-0.804	-0.916	4.856	62.431	62.621	-0.001	-0.007	-0.181	0.000
70	A	106	ILE	0	-0.005	-0.011	7.698	-2.859	-2.859	0.000	0.000	0.000	0.000
71	A	107	ARG	1	0.906	0.957	11.167	-22.551	-22.551	0.000	0.000	0.000	0.000
72	A	108	SER	0	-0.006	0.018	8.911	-1.731	-1.731	0.000	0.000	0.000	0.000
73	A	109	ARG	1	0.792	0.889	9.576	-28.575	-28.575	0.000	0.000	0.000	0.000
74	A	110	LEU	0	-0.053	-0.035	12.660	-1.697	-1.697	0.000	0.000	0.000	0.000
75	A	111	GLY	0	0.020	0.022	15.012	-1.479	-1.479	0.000	0.000	0.000	0.000
76	A	112	ASP	-1	-0.905	-0.966	14.931	22.019	22.019	0.000	0.000	0.000	0.000
77	A	113	ASP	-1	-0.928	-0.945	16.695	14.908	14.908	0.000	0.000	0.000	0.000
78	A	114	THR	0	-0.119	-0.055	16.535	-0.839	-0.839	0.000	0.000	0.000	0.000
79	A	115	VAL	0	-0.029	-0.014	17.755	0.750	0.750	0.000	0.000	0.000	0.000
80	A	116	ILE	0	0.009	0.000	13.581	0.132	0.132	0.000	0.000	0.000	0.000
81	A	117	ALA	0	-0.058	-0.025	17.531	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	118	GLN	0	0.002	-0.012	18.708	-0.369	-0.369	0.000	0.000	0.000	0.000
83	A	119	SER	0	-0.023	-0.014	20.018	-0.361	-0.361	0.000	0.000	0.000	0.000
84	A	120	VAL	0	0.055	0.027	23.728	0.309	0.309	0.000	0.000	0.000	0.000
85	A	121	ASN	0	-0.059	-0.043	26.306	-0.273	-0.273	0.000	0.000	0.000	0.000
86	A	122	ASP	-1	-0.952	-0.975	27.918	10.192	10.192	0.000	0.000	0.000	0.000
87	A	123	ILE	0	-0.019	0.001	27.410	-0.146	-0.146	0.000	0.000	0.000	0.000
88	A	124	PRO	0	-0.007	-0.019	24.088	0.446	0.446	0.000	0.000	0.000	0.000
89	A	125	GLY	0	0.010	0.012	22.210	-0.345	-0.345	0.000	0.000	0.000	0.000
90	A	126	VAL	0	-0.038	-0.009	16.265	0.525	0.525	0.000	0.000	0.000	0.000
91	A	127	TRP	0	-0.005	0.001	19.157	-0.388	-0.388	0.000	0.000	0.000	0.000
92	A	128	ILE	0	0.005	-0.008	15.922	0.970	0.970	0.000	0.000	0.000	0.000
93	A	129	SER	0	-0.008	0.017	19.606	-0.695	-0.695	0.000	0.000	0.000	0.000
94	A	130	PHE	0	-0.058	-0.040	20.325	0.926	0.926	0.000	0.000	0.000	0.000
95	A	131	LYS	1	0.878	0.950	22.469	-12.329	-12.329	0.000	0.000	0.000	0.000
96	A	132	ILE	0	-0.029	-0.026	24.944	0.472	0.472	0.000	0.000	0.000	0.000
97	A	133	ASP	-1	-0.875	-0.928	27.737	10.208	10.208	0.000	0.000	0.000	0.000
98	A	134	ASP	-1	-0.915	-0.968	28.558	10.718	10.718	0.000	0.000	0.000	0.000
99	A	135	ASP	-1	-0.896	-0.911	30.513	9.707	9.707	0.000	0.000	0.000	0.000
100	A	136	ASP	-1	-0.891	-0.949	27.192	12.156	12.156	0.000	0.000	0.000	0.000
101	A	137	TYR	0	-0.065	-0.055	26.180	-0.461	-0.461	0.000	0.000	0.000	0.000
102	A	138	TRP	0	-0.050	-0.053	22.384	0.974	0.974	0.000	0.000	0.000	0.000
103	A	139	VAL	0	0.014	0.008	21.487	-0.460	-0.460	0.000	0.000	0.000	0.000
104	A	140	ALA	0	-0.034	-0.022	22.371	0.493	0.493	0.000	0.000	0.000	0.000
105	A	141	LEU	0	0.011	0.001	18.363	-0.230	-0.230	0.000	0.000	0.000	0.000
106	A	142	ASP	-1	-0.762	-0.891	21.685	12.713	12.713	0.000	0.000	0.000	0.000
107	A	143	ARG	1	0.836	0.903	12.981	-17.672	-17.672	0.000	0.000	0.000	0.000
108	A	144	ASP	-1	-0.875	-0.939	18.701	13.468	13.468	0.000	0.000	0.000	0.000
109	A	145	GLN	0	0.001	-0.007	20.440	0.241	0.241	0.000	0.000	0.000	0.000
110	A	146	LEU	0	-0.004	-0.002	15.192	0.434	0.434	0.000	0.000	0.000	0.000
111	A	147	ASP	-1	-0.851	-0.909	15.590	18.521	18.521	0.000	0.000	0.000	0.000
112	A	148	THR	0	-0.106	-0.044	16.515	0.295	0.295	0.000	0.000	0.000	0.000
113	A	149	VAL	0	-0.009	0.004	17.591	0.174	0.174	0.000	0.000	0.000	0.000
114	A	150	THR	0	-0.073	-0.042	12.204	2.856	2.856	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:37:GLU)