FMO DATABASE

FMODB ID: 3N5QL

Calculation Name: 2GPR-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GPR

Chain ID: A

ChEMBL ID:

UniProt ID: P45618

Base Structure: X-ray

Registration Date: 2021-09-06

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:

Apendix: None

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	154
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1440245.504383
FMO2-HF: Nuclear repulsion	1382066.31154
FMO2-HF: Total energy	-58179.192843
FMO2-MP2: Total energy	-58350.539881

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:6:MET )

Summations of interaction energy for fragment #1(A:6: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.
0.338	-4.045	17.143	-4.484	-8.277	-0.007

Interaction energy analysis for fragmet #1(A:6:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.034

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	8	PHE	0	0.035	0.007	1.928	0.666	-3.850	17.130	-4.466	-8.148	-0.007
4	A	9	PHE	0	-0.016	-0.013	4.601	-0.969	-0.836	0.013	-0.018	-0.129	0.000
5	A	10	ASN	0	0.035	0.011	7.315	-0.266	-0.266	0.000	0.000	0.000	0.000
6	A	11	LYS	1	0.934	0.989	7.504	0.426	0.426	0.000	0.000	0.000	0.000
7	A	12	ASN	0	0.026	0.017	6.294	0.258	0.258	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.062	-0.027	9.260	-0.079	-0.079	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.951	0.979	7.019	0.518	0.518	0.000	0.000	0.000	0.000
10	A	15	VAL	0	-0.008	-0.004	11.004	0.049	0.049	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.019	-0.013	12.258	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.010	0.017	15.891	0.005	0.005	0.000	0.000	0.000	0.000
13	A	18	PRO	0	0.039	0.020	19.397	0.012	0.012	0.000	0.000	0.000	0.000
14	A	19	CYS	0	0.029	0.020	21.784	0.008	0.008	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.809	-0.897	23.258	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	21	GLY	0	0.003	-0.037	25.090	0.000	0.000	0.000	0.000	0.000	0.000
17	A	22	THR	0	-0.089	-0.067	25.045	0.000	0.000	0.000	0.000	0.000	0.000
18	A	23	ILE	0	-0.017	-0.001	20.953	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	24	ILE	0	-0.028	-0.013	24.352	0.005	0.005	0.000	0.000	0.000	0.000
20	A	25	THR	0	-0.009	-0.055	25.926	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	26	LEU	0	0.016	0.002	26.750	0.003	0.003	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.785	-0.905	29.182	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.940	-0.932	29.937	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.045	-0.023	30.250	0.002	0.002	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.858	-0.943	33.309	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	31	ASP	-1	-0.859	-0.963	35.174	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.900	-0.965	35.313	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	33	VAL	0	0.036	0.020	33.227	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	34	PHE	0	-0.059	-0.040	30.404	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.907	0.966	31.032	0.028	0.028	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.952	-0.985	32.541	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	37	ARG	1	0.781	0.904	27.101	0.057	0.057	0.000	0.000	0.000	0.000
33	A	38	MET	0	-0.029	0.022	30.747	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	39	LEU	0	-0.011	-0.015	30.011	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	40	GLY	0	-0.025	-0.006	26.737	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.859	-0.906	23.635	-0.077	-0.077	0.000	0.000	0.000	0.000
37	A	42	GLY	0	-0.040	-0.038	22.059	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	43	PHE	0	-0.034	-0.014	19.224	0.002	0.002	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.031	0.019	24.339	0.002	0.002	0.000	0.000	0.000	0.000
40	A	45	ILE	0	0.019	0.002	23.020	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	46	ASN	0	0.031	0.027	26.535	0.005	0.005	0.000	0.000	0.000	0.000
42	A	47	PRO	0	-0.013	-0.003	28.136	0.002	0.002	0.000	0.000	0.000	0.000
43	A	48	LYS	1	0.833	0.925	28.000	0.017	0.017	0.000	0.000	0.000	0.000
44	A	49	SER	0	-0.035	-0.012	27.145	0.003	0.003	0.000	0.000	0.000	0.000
45	A	50	ASN	0	0.000	-0.015	29.446	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.879	-0.951	26.848	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	52	PHE	0	0.037	0.025	25.324	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	53	HIS	0	-0.059	-0.037	20.887	0.005	0.005	0.000	0.000	0.000	0.000
49	A	54	ALA	0	0.015	-0.006	19.562	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	55	PRO	0	0.030	0.025	17.832	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	56	VAL	0	0.018	-0.015	14.403	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	57	SER	0	0.025	0.024	14.717	0.022	0.022	0.000	0.000	0.000	0.000
53	A	58	GLY	0	-0.024	-0.030	16.345	-0.029	-0.029	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.960	0.991	19.022	0.088	0.088	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.022	0.019	22.777	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	61	VAL	0	-0.018	-0.013	24.628	0.006	0.006	0.000	0.000	0.000	0.000
57	A	62	THR	0	-0.007	0.055	27.046	0.005	0.005	0.000	0.000	0.000	0.000
58	A	63	ALA	0	0.048	0.022	28.620	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	64	PHE	0	0.026	0.001	30.848	0.001	0.001	0.000	0.000	0.000	0.000
60	A	65	PRO	0	0.028	0.023	34.399	0.001	0.001	0.000	0.000	0.000	0.000
61	A	66	THR	0	0.023	-0.017	36.176	0.002	0.002	0.000	0.000	0.000	0.000
62	A	67	LYS	1	0.797	0.908	33.036	0.021	0.021	0.000	0.000	0.000	0.000
63	A	68	HIS	0	0.092	0.070	32.536	0.001	0.001	0.000	0.000	0.000	0.000
64	A	69	ALA	0	-0.016	-0.006	29.708	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	70	PHE	0	-0.020	-0.015	25.941	0.002	0.002	0.000	0.000	0.000	0.000
66	A	71	GLY	0	0.016	-0.013	25.241	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	72	ILE	0	0.000	-0.001	19.611	0.002	0.002	0.000	0.000	0.000	0.000
68	A	73	GLN	0	0.012	0.015	21.113	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	74	THR	0	0.016	0.041	15.692	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	75	LYS	1	0.991	0.971	13.192	0.234	0.234	0.000	0.000	0.000	0.000
71	A	76	SER	0	-0.068	-0.053	15.529	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	77	GLY	0	-0.027	0.000	17.383	0.007	0.007	0.000	0.000	0.000	0.000
73	A	78	VAL	0	-0.014	-0.007	17.051	0.008	0.008	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.909	-0.971	19.921	-0.096	-0.096	0.000	0.000	0.000	0.000
75	A	80	ILE	0	-0.039	-0.026	18.825	0.001	0.001	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.004	-0.011	21.858	0.006	0.006	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.006	0.021	23.821	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	83	HIS	0	-0.012	-0.018	25.453	0.006	0.006	0.000	0.000	0.000	0.000
79	A	84	ILE	0	0.022	-0.006	28.623	0.001	0.001	0.000	0.000	0.000	0.000
80	A	85	GLY	0	-0.031	-0.026	30.664	0.003	0.003	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.016	0.015	32.997	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	87	ASP	-1	-0.825	-0.938	35.726	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	88	THR	0	-0.038	-0.002	34.309	0.001	0.001	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.011	0.005	37.464	0.001	0.001	0.000	0.000	0.000	0.000
85	A	90	SER	0	-0.022	-0.035	38.522	0.002	0.002	0.000	0.000	0.000	0.000
86	A	91	LEU	0	-0.079	-0.033	39.446	0.002	0.002	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.898	-0.955	41.292	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.011	0.009	37.967	0.001	0.001	0.000	0.000	0.000	0.000
89	A	94	ASN	0	-0.108	-0.063	38.945	0.002	0.002	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.027	0.011	38.653	0.000	0.000	0.000	0.000	0.000	0.000
91	A	96	PHE	0	-0.018	0.015	33.150	0.000	0.000	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.914	-0.955	34.103	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	98	SER	0	-0.027	-0.026	31.225	0.000	0.000	0.000	0.000	0.000	0.000
94	A	99	PHE	0	0.002	-0.010	28.504	0.004	0.004	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.074	-0.017	25.782	0.000	0.000	0.000	0.000	0.000	0.000
96	A	101	THR	0	-0.004	-0.009	29.088	0.002	0.002	0.000	0.000	0.000	0.000
97	A	102	GLN	0	-0.018	-0.052	28.943	0.000	0.000	0.000	0.000	0.000	0.000
98	A	103	ASP	-1	-0.960	-0.972	27.969	-0.048	-0.048	0.000	0.000	0.000	0.000
99	A	104	GLN	0	0.020	0.024	25.095	0.000	0.000	0.000	0.000	0.000	0.000
100	A	105	GLU	-1	-0.962	-0.982	19.648	-0.092	-0.092	0.000	0.000	0.000	0.000
101	A	106	VAL	0	-0.076	-0.042	20.350	0.010	0.010	0.000	0.000	0.000	0.000
102	A	107	ASN	0	0.005	-0.022	16.678	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.043	-0.010	14.400	0.005	0.005	0.000	0.000	0.000	0.000
104	A	109	GLY	0	0.032	0.009	16.322	0.017	0.017	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.841	-0.898	18.335	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	111	LYS	1	0.897	0.962	21.258	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.037	-0.024	23.173	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	113	VAL	0	-0.007	-0.011	26.330	0.003	0.003	0.000	0.000	0.000	0.000
109	A	114	THR	0	-0.048	-0.004	28.983	0.000	0.000	0.000	0.000	0.000	0.000
110	A	115	VAL	0	0.035	0.017	31.360	0.000	0.000	0.000	0.000	0.000	0.000
111	A	116	ASP	-1	-0.853	-0.889	33.687	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	117	LEU	0	0.079	0.009	31.554	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.935	0.982	35.901	0.006	0.006	0.000	0.000	0.000	0.000
114	A	119	SER	0	-0.089	-0.084	39.268	0.000	0.000	0.000	0.000	0.000	0.000
115	A	120	VAL	0	0.001	-0.017	36.616	0.000	0.000	0.000	0.000	0.000	0.000
116	A	121	ALA	0	0.014	0.010	37.701	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.867	0.947	39.149	0.011	0.011	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.840	0.918	41.852	0.014	0.014	0.000	0.000	0.000	0.000
119	A	124	VAL	0	0.005	0.023	37.523	0.000	0.000	0.000	0.000	0.000	0.000
120	A	125	PRO	0	0.035	0.025	39.353	0.001	0.001	0.000	0.000	0.000	0.000
121	A	126	SER	0	0.017	0.008	35.075	0.001	0.001	0.000	0.000	0.000	0.000
122	A	127	ILE	0	0.027	0.014	32.858	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	128	LYS	1	0.863	0.941	31.018	0.027	0.027	0.000	0.000	0.000	0.000
124	A	129	SER	0	-0.001	0.000	27.844	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	PRO	0	-0.010	0.011	27.044	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.039	-0.011	20.726	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	132	ILE	0	0.032	0.013	23.525	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	133	PHE	0	-0.013	-0.024	17.256	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	134	THR	0	0.006	0.011	22.683	0.007	0.007	0.000	0.000	0.000	0.000
130	A	135	ASN	0	-0.007	-0.016	23.356	0.002	0.002	0.000	0.000	0.000	0.000
131	A	136	ASN	0	0.121	0.123	19.642	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.018	-0.028	20.134	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	138	GLY	0	0.025	0.001	16.997	0.012	0.012	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.802	0.914	17.586	0.093	0.093	0.000	0.000	0.000	0.000
135	A	140	THR	0	-0.033	-0.014	16.716	0.013	0.013	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.072	0.020	16.688	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.965	-0.964	12.973	-0.168	-0.168	0.000	0.000	0.000	0.000
138	A	143	ILE	0	-0.036	-0.035	12.696	0.021	0.021	0.000	0.000	0.000	0.000
139	A	144	VAL	0	0.061	0.035	15.968	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.828	0.931	15.665	0.105	0.105	0.000	0.000	0.000	0.000
141	A	146	MET	0	0.013	0.005	18.532	0.004	0.004	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.003	0.008	22.166	0.004	0.004	0.000	0.000	0.000	0.000
143	A	148	GLU	-1	-0.811	-0.866	24.163	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	149	VAL	0	-0.082	-0.036	20.139	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	150	LYS	1	0.903	0.938	20.225	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	151	GLN	0	-0.016	0.004	19.544	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	152	GLY	0	-0.001	-0.010	16.866	0.013	0.013	0.000	0.000	0.000	0.000
148	A	153	ASP	-1	-0.893	-0.923	15.185	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	154	VAL	0	-0.072	-0.062	10.389	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	155	VAL	0	0.035	0.004	13.789	0.022	0.022	0.000	0.000	0.000	0.000
151	A	156	ALA	0	0.041	0.013	14.614	0.017	0.017	0.000	0.000	0.000	0.000
152	A	157	ILE	0	-0.044	0.004	9.585	-0.060	-0.060	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.012	0.009	12.989	0.060	0.060	0.000	0.000	0.000	0.000
154	A	159	LYS	0	0.026	0.011	8.472	-0.077	-0.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:MET )