FMO DATABASE

FMODB ID: 1N62Z

Calculation Name: 3Q6A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q6A

Chain ID: A

ChEMBL ID:

UniProt ID: Q49US3

Base Structure: X-ray

Registration Date: 2023-09-21

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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1284004.073063
FMO2-HF: Nuclear repulsion	1229468.80393
FMO2-HF: Total energy	-54535.269134
FMO2-MP2: Total energy	-54694.99945

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-12.275	-6.006	10.009	-5.499	-10.781	-0.039

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / 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	3	ILE	0	-0.072	-0.030	3.036	-2.518	-0.004	0.258	-1.052	-1.720	-0.003
4	A	4	ILE	0	0.019	0.006	4.495	0.857	1.024	-0.001	-0.021	-0.146	0.000
5	A	5	THR	0	-0.041	-0.033	7.308	0.047	0.047	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.939	0.981	9.795	0.529	0.529	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.011	0.005	13.304	0.030	0.030	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.003	0.023	16.455	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.016	-0.021	20.023	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.869	-0.937	22.661	-0.176	-0.176	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.022	-0.005	25.815	0.015	0.015	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.016	0.005	26.493	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	13	ARG	1	1.012	1.013	24.021	0.181	0.181	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.907	-0.962	25.735	-0.172	-0.172	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.052	-0.015	27.874	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.004	-0.010	21.547	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.008	0.002	23.444	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.778	-0.880	24.848	-0.185	-0.185	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.046	-0.015	24.370	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.030	-0.028	18.380	-0.019	-0.019	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.000	0.000	23.741	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.828	-0.906	26.120	-0.155	-0.155	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.035	-0.028	28.689	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.944	-0.974	30.018	-0.153	-0.153	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.853	0.940	28.328	0.174	0.174	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.002	0.024	22.301	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.044	0.026	24.776	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.091	-0.040	26.911	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.076	-0.061	20.270	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.010	-0.016	16.485	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.007	-0.007	19.027	0.023	0.023	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.028	0.012	23.666	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.024	0.016	27.178	0.015	0.015	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.001	0.006	26.365	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.032	0.021	28.178	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.955	-0.978	29.610	-0.145	-0.145	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.838	0.883	28.955	0.159	0.159	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.036	-0.018	20.183	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.900	-0.956	26.481	-0.145	-0.145	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.005	-0.014	24.400	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.035	-0.022	24.968	0.018	0.018	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.911	0.977	26.515	0.162	0.162	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.026	-0.034	25.317	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.044	-0.010	24.593	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.009	-0.023	25.244	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.046	-0.028	21.759	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.823	0.893	25.678	0.179	0.179	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.007	-0.042	22.843	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.805	-0.928	25.952	-0.162	-0.162	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.905	-0.911	25.481	-0.198	-0.198	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.094	-0.055	21.645	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.922	-0.954	27.433	-0.146	-0.146	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.035	-0.004	25.588	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.878	-0.946	26.437	-0.179	-0.179	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.081	-0.020	20.154	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.066	0.038	23.328	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.007	0.011	19.129	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.008	0.022	20.652	0.035	0.035	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.016	0.015	20.529	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.900	-0.931	16.952	-0.344	-0.344	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.773	0.842	19.093	0.247	0.247	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.026	0.008	21.410	-0.036	-0.036	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.875	-0.865	21.549	-0.172	-0.172	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.849	-0.936	24.366	-0.184	-0.184	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.028	-0.030	25.619	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.029	-0.034	21.913	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.046	-0.029	16.937	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.029	0.029	18.694	0.033	0.033	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.033	-0.020	16.511	-0.063	-0.063	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.051	0.023	16.259	0.056	0.056	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.009	-0.009	13.210	-0.107	-0.107	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.004	0.018	13.611	0.098	0.098	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.007	-0.006	12.942	-0.114	-0.114	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.037	-0.028	10.641	0.077	0.077	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.859	0.925	6.933	1.859	1.859	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.056	0.042	8.834	0.055	0.055	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.022	0.007	10.275	-0.323	-0.323	0.000	0.000	0.000	0.000
78	A	78	THR	0	-0.049	-0.028	12.155	0.153	0.153	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.018	-0.003	13.278	-0.134	-0.134	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.038	-0.027	14.398	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.007	0.003	17.668	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.953	-0.984	20.041	-0.199	-0.199	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.941	-0.962	21.901	-0.150	-0.150	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.028	-0.026	22.443	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.975	-0.993	24.479	-0.093	-0.093	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.010	-0.014	26.212	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	GLY	0	-0.035	-0.014	26.099	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.001	0.000	21.247	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.008	0.007	17.072	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.004	-0.001	16.106	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.010	-0.020	12.098	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.010	0.014	11.277	0.043	0.043	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.026	7.672	-0.158	-0.158	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.806	-0.876	7.439	-1.242	-1.242	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.927	0.949	5.791	-0.508	-0.508	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.885	-0.928	3.566	-0.286	0.097	0.005	-0.073	-0.315	0.000
97	A	97	PHE	0	-0.029	-0.010	2.582	0.265	1.925	0.241	-0.507	-1.394	-0.002
98	A	98	ASP	-1	-0.809	-0.894	2.071	-8.913	-8.355	4.973	-2.868	-2.663	-0.035
99	A	99	THR	0	-0.020	-0.031	2.723	-0.753	0.246	1.044	-0.439	-1.604	0.002
100	A	100	GLN	0	-0.107	-0.060	4.873	0.112	0.182	-0.001	-0.016	-0.054	0.000
101	A	101	ASP	-1	-0.775	-0.862	8.076	0.124	0.124	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.050	0.011	6.037	0.048	0.048	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.853	0.907	7.468	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	104	GLN	0	-0.038	-0.014	7.295	-0.237	-0.237	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.021	0.013	2.533	-0.692	-0.774	3.490	-0.523	-2.885	-0.001
106	A	106	LEU	0	-0.033	-0.035	5.708	-0.527	-0.527	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.028	0.022	7.608	-0.087	-0.087	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.004	-0.010	7.293	0.177	0.177	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.855	0.937	5.671	1.440	1.440	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.978	-0.985	7.597	-0.281	-0.281	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.027	0.008	11.142	0.059	0.059	0.000	0.000	0.000	0.000
112	A	112	TRP	0	-0.020	-0.036	8.533	0.170	0.170	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.022	-0.016	10.195	0.087	0.087	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.053	-0.053	12.748	0.086	0.086	0.000	0.000	0.000	0.000
115	A	115	MET	0	0.022	0.029	15.099	0.061	0.061	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.022	-0.009	13.175	0.046	0.046	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.034	-0.021	16.582	0.058	0.058	0.000	0.000	0.000	0.000
118	A	118	CYS	0	-0.060	-0.022	18.802	0.045	0.045	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.002	0.005	19.454	0.028	0.028	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.784	0.863	20.565	0.263	0.263	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.021	-0.006	22.442	0.025	0.025	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.014	0.015	24.721	0.019	0.019	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.040	-0.029	24.135	0.016	0.016	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.803	-0.860	24.790	-0.194	-0.194	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.052	-0.038	27.418	0.019	0.019	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.024	0.016	29.744	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.063	-0.027	28.946	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.003	-0.006	26.836	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.013	-0.005	21.734	0.015	0.015	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.874	0.912	21.259	0.228	0.228	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.138	0.121	22.095	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.028	0.005	18.184	0.017	0.017	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.051	0.020	18.448	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.051	0.019	12.151	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.000	-0.015	14.264	-0.041	-0.041	0.000	0.000	0.000	0.000

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