FMO DATABASE

FMODB ID: N9MVQ

Calculation Name: 2QGR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QGR

Chain ID: A

ChEMBL ID:

UniProt ID: P0AEE3

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptAll
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	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1644335.162538
FMO2-HF: Nuclear repulsion	1581109.910098
FMO2-HF: Total energy	-63225.25244
FMO2-MP2: Total energy	-63411.82041

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:41:ASP)

Summations of interaction energy for fragment #1(A:41:ASP)

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.
-36.471	-34.654	-0.015	-1.098	-0.704	0.004

Interaction energy analysis for fragmet #1(A:41:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.962 / q_NPA : -0.977

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	43	THR	0	-0.058	-0.033	3.885	-2.080	-0.263	-0.015	-1.098	-0.704	0.004
4	A	44	PRO	0	0.008	0.006	5.499	-2.121	-2.121	0.000	0.000	0.000	0.000
5	A	45	ALA	0	0.016	0.010	8.055	-1.898	-1.898	0.000	0.000	0.000	0.000
6	A	46	SER	0	0.015	-0.002	11.791	-0.960	-0.960	0.000	0.000	0.000	0.000
7	A	47	TYR	0	0.051	0.025	13.643	-0.212	-0.212	0.000	0.000	0.000	0.000
8	A	48	ASN	0	0.027	0.009	14.381	-0.637	-0.637	0.000	0.000	0.000	0.000
9	A	49	LEU	0	0.004	0.007	16.412	-0.470	-0.470	0.000	0.000	0.000	0.000
10	A	50	ALA	0	0.032	0.019	17.927	-0.581	-0.581	0.000	0.000	0.000	0.000
11	A	51	VAL	0	0.006	0.003	19.025	-0.507	-0.507	0.000	0.000	0.000	0.000
12	A	52	ARG	1	0.921	0.935	14.766	-17.427	-17.427	0.000	0.000	0.000	0.000
13	A	53	ARG	1	0.859	0.938	20.668	-12.961	-12.961	0.000	0.000	0.000	0.000
14	A	54	ALA	0	0.017	0.008	23.336	-0.494	-0.494	0.000	0.000	0.000	0.000
15	A	55	ALA	0	0.015	0.007	23.658	-0.387	-0.387	0.000	0.000	0.000	0.000
16	A	56	PRO	0	-0.011	-0.009	24.057	-0.338	-0.338	0.000	0.000	0.000	0.000
17	A	57	ALA	0	0.009	0.021	27.076	-0.304	-0.304	0.000	0.000	0.000	0.000
18	A	58	VAL	0	-0.050	-0.015	28.630	-0.392	-0.392	0.000	0.000	0.000	0.000
19	A	59	VAL	0	-0.026	-0.004	30.209	0.187	0.187	0.000	0.000	0.000	0.000
20	A	60	ASN	0	-0.010	-0.010	30.452	0.074	0.074	0.000	0.000	0.000	0.000
21	A	61	VAL	0	-0.020	-0.011	34.091	-0.136	-0.136	0.000	0.000	0.000	0.000
22	A	62	TYR	0	0.009	-0.002	34.257	0.110	0.110	0.000	0.000	0.000	0.000
23	A	63	ASN	0	0.025	-0.016	40.436	-0.118	-0.118	0.000	0.000	0.000	0.000
24	A	64	ARG	1	0.767	0.868	44.194	-6.665	-6.665	0.000	0.000	0.000	0.000
25	A	65	GLY	0	-0.004	0.016	45.941	-0.113	-0.113	0.000	0.000	0.000	0.000
26	A	80	GLY	0	0.035	0.024	36.653	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	81	SER	0	-0.041	-0.038	32.957	0.317	0.317	0.000	0.000	0.000	0.000
28	A	82	GLY	0	0.039	0.032	34.344	-0.305	-0.305	0.000	0.000	0.000	0.000
29	A	83	VAL	0	-0.041	-0.017	32.274	0.347	0.347	0.000	0.000	0.000	0.000
30	A	84	ILE	0	0.015	0.014	33.075	-0.312	-0.312	0.000	0.000	0.000	0.000
31	A	85	MET	0	-0.010	-0.003	34.207	0.306	0.306	0.000	0.000	0.000	0.000
32	A	86	ASP	-1	-0.781	-0.897	36.223	7.509	7.509	0.000	0.000	0.000	0.000
33	A	87	GLN	0	0.029	-0.015	34.130	-0.164	-0.164	0.000	0.000	0.000	0.000
34	A	88	ARG	1	0.762	0.881	38.608	-7.142	-7.142	0.000	0.000	0.000	0.000
35	A	89	GLY	0	0.019	0.019	39.714	-0.180	-0.180	0.000	0.000	0.000	0.000
36	A	90	TYR	0	-0.022	-0.003	40.649	-0.136	-0.136	0.000	0.000	0.000	0.000
37	A	91	ILE	0	0.020	0.003	37.208	0.238	0.238	0.000	0.000	0.000	0.000
38	A	92	ILE	0	-0.014	0.004	38.036	-0.224	-0.224	0.000	0.000	0.000	0.000
39	A	93	THR	0	0.027	-0.010	37.866	0.183	0.183	0.000	0.000	0.000	0.000
40	A	94	ASN	0	-0.005	-0.021	39.162	0.023	0.023	0.000	0.000	0.000	0.000
41	A	95	LYS	1	0.894	0.956	41.608	-6.271	-6.271	0.000	0.000	0.000	0.000
42	A	96	HIS	1	0.786	0.860	39.504	-7.549	-7.549	0.000	0.000	0.000	0.000
43	A	97	VAL	0	-0.040	-0.012	39.204	0.034	0.034	0.000	0.000	0.000	0.000
44	A	98	ILE	0	-0.027	-0.022	42.388	0.013	0.013	0.000	0.000	0.000	0.000
45	A	99	ASN	0	-0.045	-0.026	45.377	-0.133	-0.133	0.000	0.000	0.000	0.000
46	A	100	ASP	-1	-0.918	-0.959	48.160	6.063	6.063	0.000	0.000	0.000	0.000
47	A	101	ALA	0	-0.035	-0.002	46.481	0.023	0.023	0.000	0.000	0.000	0.000
48	A	102	ASP	-1	-0.846	-0.903	48.353	6.127	6.127	0.000	0.000	0.000	0.000
49	A	103	GLN	0	-0.023	-0.023	47.334	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	104	ILE	0	0.028	0.024	42.611	0.153	0.153	0.000	0.000	0.000	0.000
51	A	105	ILE	0	-0.028	-0.010	39.601	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	106	VAL	0	0.001	-0.002	36.652	0.113	0.113	0.000	0.000	0.000	0.000
53	A	107	ALA	0	0.005	0.002	34.356	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	108	LEU	0	0.016	0.005	31.513	0.160	0.160	0.000	0.000	0.000	0.000
55	A	109	GLN	0	-0.012	-0.018	26.489	0.149	0.149	0.000	0.000	0.000	0.000
56	A	110	ASP	-1	-0.865	-0.911	27.447	9.850	9.850	0.000	0.000	0.000	0.000
57	A	111	GLY	0	0.020	0.016	28.976	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	112	ARG	1	0.761	0.866	31.666	-9.392	-9.392	0.000	0.000	0.000	0.000
59	A	113	VAL	0	-0.002	-0.009	34.783	0.087	0.087	0.000	0.000	0.000	0.000
60	A	114	PHE	0	-0.035	-0.017	36.331	-0.115	-0.115	0.000	0.000	0.000	0.000
61	A	115	GLU	-1	-0.787	-0.864	40.616	6.604	6.604	0.000	0.000	0.000	0.000
62	A	116	ALA	0	-0.037	-0.027	41.971	0.011	0.011	0.000	0.000	0.000	0.000
63	A	117	LEU	0	0.014	0.013	44.051	-0.101	-0.101	0.000	0.000	0.000	0.000
64	A	118	LEU	0	0.010	-0.007	46.213	0.125	0.125	0.000	0.000	0.000	0.000
65	A	119	VAL	0	-0.053	-0.022	46.118	-0.122	-0.122	0.000	0.000	0.000	0.000
66	A	120	GLY	0	0.049	0.019	47.797	-0.156	-0.156	0.000	0.000	0.000	0.000
67	A	121	SER	0	-0.030	-0.024	47.283	0.129	0.129	0.000	0.000	0.000	0.000
68	A	122	ASP	-1	-0.794	-0.877	47.149	6.229	6.229	0.000	0.000	0.000	0.000
69	A	123	SER	0	0.001	-0.010	47.493	0.105	0.105	0.000	0.000	0.000	0.000
70	A	124	LEU	0	-0.078	-0.025	48.848	0.008	0.008	0.000	0.000	0.000	0.000
71	A	125	THR	0	-0.032	-0.055	43.941	0.110	0.110	0.000	0.000	0.000	0.000
72	A	126	ASP	-1	-0.743	-0.852	43.053	7.279	7.279	0.000	0.000	0.000	0.000
73	A	127	LEU	0	0.007	0.017	40.296	0.217	0.217	0.000	0.000	0.000	0.000
74	A	128	ALA	0	-0.008	-0.018	42.839	-0.234	-0.234	0.000	0.000	0.000	0.000
75	A	129	VAL	0	0.000	0.008	42.504	0.202	0.202	0.000	0.000	0.000	0.000
76	A	130	LEU	0	0.024	0.016	40.884	-0.175	-0.175	0.000	0.000	0.000	0.000
77	A	131	LYS	1	0.862	0.919	42.865	-6.707	-6.707	0.000	0.000	0.000	0.000
78	A	132	ILE	0	0.024	0.028	38.110	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	133	ASN	0	0.024	-0.003	42.469	-0.085	-0.085	0.000	0.000	0.000	0.000
80	A	134	ALA	0	0.002	0.012	40.729	0.163	0.163	0.000	0.000	0.000	0.000
81	A	135	THR	0	-0.019	-0.018	38.854	-0.190	-0.190	0.000	0.000	0.000	0.000
82	A	136	GLY	0	-0.003	-0.011	38.214	0.120	0.120	0.000	0.000	0.000	0.000
83	A	137	GLY	0	0.025	0.027	34.135	0.138	0.138	0.000	0.000	0.000	0.000
84	A	138	LEU	0	0.027	0.024	33.695	0.164	0.164	0.000	0.000	0.000	0.000
85	A	139	PRO	0	-0.003	0.021	29.493	0.068	0.068	0.000	0.000	0.000	0.000
86	A	140	THR	0	-0.013	-0.012	31.259	-0.256	-0.256	0.000	0.000	0.000	0.000
87	A	141	ILE	0	0.014	0.007	28.946	0.291	0.291	0.000	0.000	0.000	0.000
88	A	142	PRO	0	-0.001	0.005	26.735	-0.233	-0.233	0.000	0.000	0.000	0.000
89	A	143	ILE	0	0.027	0.013	29.997	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	144	ASN	0	-0.017	-0.027	30.674	-0.334	-0.334	0.000	0.000	0.000	0.000
91	A	145	ALA	0	0.038	0.017	33.503	0.010	0.010	0.000	0.000	0.000	0.000
92	A	146	ARG	1	0.946	0.981	34.921	-8.200	-8.200	0.000	0.000	0.000	0.000
93	A	147	ARG	1	0.823	0.876	28.833	-10.055	-10.055	0.000	0.000	0.000	0.000
94	A	148	VAL	0	0.008	0.002	33.682	-0.143	-0.143	0.000	0.000	0.000	0.000
95	A	149	PRO	0	-0.020	-0.012	32.431	0.219	0.219	0.000	0.000	0.000	0.000
96	A	150	HIS	0	-0.018	-0.011	31.657	-0.407	-0.407	0.000	0.000	0.000	0.000
97	A	151	ILE	0	-0.018	-0.012	31.859	0.216	0.216	0.000	0.000	0.000	0.000
98	A	152	GLY	0	0.016	0.014	29.445	0.002	0.002	0.000	0.000	0.000	0.000
99	A	153	ASP	-1	-0.882	-0.931	27.441	10.555	10.555	0.000	0.000	0.000	0.000
100	A	154	VAL	0	-0.002	-0.005	21.404	-0.101	-0.101	0.000	0.000	0.000	0.000
101	A	155	VAL	0	-0.058	-0.034	24.838	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	156	LEU	0	-0.021	-0.019	20.504	0.420	0.420	0.000	0.000	0.000	0.000
103	A	157	ALA	0	0.023	0.024	24.762	-0.373	-0.373	0.000	0.000	0.000	0.000
104	A	158	ILE	0	-0.050	-0.035	24.783	0.432	0.432	0.000	0.000	0.000	0.000
105	A	159	GLY	0	0.025	-0.007	27.462	-0.435	-0.435	0.000	0.000	0.000	0.000
106	A	160	ASN	0	0.016	0.014	28.540	0.184	0.184	0.000	0.000	0.000	0.000
107	A	161	PRO	0	-0.066	-0.022	29.284	-0.112	-0.112	0.000	0.000	0.000	0.000
108	A	162	TYR	0	0.062	0.011	31.835	0.155	0.155	0.000	0.000	0.000	0.000
109	A	163	ASN	0	-0.045	-0.010	33.516	-0.177	-0.177	0.000	0.000	0.000	0.000
110	A	164	LEU	0	0.019	0.019	27.215	0.228	0.228	0.000	0.000	0.000	0.000
111	A	165	GLY	0	0.079	0.013	27.665	-0.063	-0.063	0.000	0.000	0.000	0.000
112	A	166	GLN	0	-0.035	0.011	24.293	-0.169	-0.169	0.000	0.000	0.000	0.000
113	A	167	THR	0	-0.047	-0.030	24.506	0.538	0.538	0.000	0.000	0.000	0.000
114	A	168	ILE	0	-0.029	-0.021	21.232	-0.274	-0.274	0.000	0.000	0.000	0.000
115	A	169	THR	0	-0.023	-0.011	23.031	0.325	0.325	0.000	0.000	0.000	0.000
116	A	170	GLN	0	-0.045	-0.032	20.808	0.417	0.417	0.000	0.000	0.000	0.000
117	A	171	GLY	0	0.059	0.030	23.598	-0.098	-0.098	0.000	0.000	0.000	0.000
118	A	172	ILE	0	-0.012	-0.006	25.225	0.405	0.405	0.000	0.000	0.000	0.000
119	A	173	ILE	0	-0.017	0.006	27.788	-0.294	-0.294	0.000	0.000	0.000	0.000
120	A	174	SER	0	0.032	-0.005	31.201	-0.078	-0.078	0.000	0.000	0.000	0.000
121	A	175	ALA	0	-0.011	-0.009	33.186	-0.188	-0.188	0.000	0.000	0.000	0.000
122	A	176	THR	0	-0.007	-0.007	35.922	0.140	0.140	0.000	0.000	0.000	0.000
123	A	177	GLY	0	-0.026	-0.008	38.232	-0.358	-0.358	0.000	0.000	0.000	0.000
124	A	189	PHE	0	0.024	0.005	40.385	-0.054	-0.054	0.000	0.000	0.000	0.000
125	A	190	LEU	0	-0.069	-0.024	33.162	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	191	GLN	0	-0.011	-0.008	35.505	-0.153	-0.153	0.000	0.000	0.000	0.000
127	A	192	THR	0	-0.009	-0.024	29.587	0.254	0.254	0.000	0.000	0.000	0.000
128	A	193	ASP	-1	-0.766	-0.875	28.182	10.284	10.284	0.000	0.000	0.000	0.000
129	A	194	ALA	0	-0.034	0.006	27.213	0.222	0.222	0.000	0.000	0.000	0.000
130	A	195	SER	0	-0.012	-0.013	27.759	-0.232	-0.232	0.000	0.000	0.000	0.000
131	A	196	ILE	0	0.002	0.016	29.623	0.160	0.160	0.000	0.000	0.000	0.000
132	A	197	ASN	0	0.012	0.002	32.474	-0.353	-0.353	0.000	0.000	0.000	0.000
133	A	198	HIS	0	0.068	0.015	34.584	0.025	0.025	0.000	0.000	0.000	0.000
134	A	199	GLY	0	-0.007	0.022	33.519	-0.100	-0.100	0.000	0.000	0.000	0.000
135	A	200	ASN	0	0.025	0.009	29.154	-0.264	-0.264	0.000	0.000	0.000	0.000
136	A	201	SER	0	0.012	0.017	32.532	-0.071	-0.071	0.000	0.000	0.000	0.000
137	A	202	GLY	0	0.025	0.018	35.896	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	203	GLY	0	0.021	0.005	32.272	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	204	ALA	0	-0.016	-0.007	29.366	-0.171	-0.171	0.000	0.000	0.000	0.000
140	A	205	LEU	0	0.028	0.029	28.438	0.231	0.231	0.000	0.000	0.000	0.000
141	A	206	VAL	0	-0.003	-0.002	24.894	-0.263	-0.263	0.000	0.000	0.000	0.000
142	A	207	ASN	0	0.073	0.014	25.992	0.484	0.484	0.000	0.000	0.000	0.000
143	A	208	SER	0	0.036	0.013	20.775	0.084	0.084	0.000	0.000	0.000	0.000
144	A	209	LEU	0	-0.023	-0.006	21.095	0.582	0.582	0.000	0.000	0.000	0.000
145	A	210	GLY	0	0.006	-0.007	23.459	0.029	0.029	0.000	0.000	0.000	0.000
146	A	211	GLU	-1	-0.807	-0.833	24.827	9.924	9.924	0.000	0.000	0.000	0.000
147	A	212	LEU	0	-0.005	-0.008	28.473	0.113	0.113	0.000	0.000	0.000	0.000
148	A	213	MET	0	-0.017	-0.007	29.652	-0.254	-0.254	0.000	0.000	0.000	0.000
149	A	214	GLY	0	0.010	-0.012	32.254	-0.340	-0.340	0.000	0.000	0.000	0.000
150	A	215	ILE	0	-0.029	0.003	33.209	0.248	0.248	0.000	0.000	0.000	0.000
151	A	216	ASN	0	0.010	0.006	30.880	-0.191	-0.191	0.000	0.000	0.000	0.000
152	A	217	THR	0	0.026	0.002	35.159	-0.170	-0.170	0.000	0.000	0.000	0.000
153	A	218	LEU	0	-0.016	0.006	37.485	0.093	0.093	0.000	0.000	0.000	0.000
154	A	231	GLY	0	-0.004	-0.014	35.946	-0.051	-0.051	0.000	0.000	0.000	0.000
155	A	232	ILE	0	-0.049	-0.015	33.283	0.225	0.225	0.000	0.000	0.000	0.000
156	A	233	GLY	0	0.033	0.027	33.540	-0.187	-0.187	0.000	0.000	0.000	0.000
157	A	234	PHE	0	0.005	-0.020	34.533	-0.068	-0.068	0.000	0.000	0.000	0.000
158	A	235	ALA	0	0.016	0.012	34.268	0.096	0.096	0.000	0.000	0.000	0.000
159	A	236	ILE	0	-0.001	0.011	36.387	-0.150	-0.150	0.000	0.000	0.000	0.000
160	A	237	PRO	0	0.022	0.008	36.723	0.144	0.144	0.000	0.000	0.000	0.000
161	A	238	PHE	0	0.042	0.022	34.737	-0.254	-0.254	0.000	0.000	0.000	0.000
162	A	239	GLN	0	-0.038	-0.004	37.103	-0.294	-0.294	0.000	0.000	0.000	0.000
163	A	240	LEU	0	-0.064	-0.026	39.890	-0.230	-0.230	0.000	0.000	0.000	0.000
164	A	241	ALA	0	0.052	0.017	38.746	-0.158	-0.158	0.000	0.000	0.000	0.000
165	A	242	THR	0	0.008	-0.010	39.131	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	243	LYS	1	0.930	0.968	41.341	-6.951	-6.951	0.000	0.000	0.000	0.000
167	A	244	ILE	0	-0.015	-0.010	44.108	-0.180	-0.180	0.000	0.000	0.000	0.000
168	A	245	MET	0	0.019	0.013	41.133	-0.070	-0.070	0.000	0.000	0.000	0.000
169	A	246	ASP	-1	-0.794	-0.908	44.113	6.802	6.802	0.000	0.000	0.000	0.000
170	A	247	LYS	1	0.899	0.959	46.520	-6.135	-6.135	0.000	0.000	0.000	0.000
171	A	248	LEU	0	-0.020	-0.004	46.370	-0.186	-0.186	0.000	0.000	0.000	0.000
172	A	249	ILE	0	-0.029	0.016	45.220	-0.071	-0.071	0.000	0.000	0.000	0.000
173	A	250	ARG	1	0.860	0.927	49.674	-5.902	-5.902	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:ASP)