FMO DATABASE

FMODB ID: 66LGZ

Calculation Name: 3Q4N-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q4N

Chain ID: A

ChEMBL ID:

UniProt ID: Q58164

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	171
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1917740.003763
FMO2-HF: Nuclear repulsion	1847881.592466
FMO2-HF: Total energy	-69858.411297
FMO2-MP2: Total energy	-70063.132317

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:11:ACE )

Summations of interaction energy for fragment #1(A:11:ACE )

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.
0.546	1.857	0.553	-0.664	-1.2	-0.001

Interaction energy analysis for fragmet #1(A:11:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.006

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	13	ILE	0	-0.040	-0.006	2.628	1.332	2.359	0.543	-0.600	-0.970	-0.001
4	A	14	SER	0	0.042	0.003	5.158	0.353	0.454	0.000	-0.010	-0.091	0.000
5	A	15	GLU	-1	-0.935	-0.992	8.714	-0.265	-0.265	0.000	0.000	0.000	0.000
6	A	16	GLU	-1	-0.907	-0.956	11.444	-0.249	-0.249	0.000	0.000	0.000	0.000
7	A	17	GLU	-1	-0.747	-0.885	8.333	-1.213	-1.213	0.000	0.000	0.000	0.000
8	A	18	LYS	1	0.871	0.952	7.572	0.606	0.606	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.903	-0.957	11.339	-0.130	-0.130	0.000	0.000	0.000	0.000
10	A	20	GLY	0	0.066	0.035	14.722	0.042	0.042	0.000	0.000	0.000	0.000
11	A	21	LEU	0	-0.001	0.011	10.419	0.044	0.044	0.000	0.000	0.000	0.000
12	A	22	ILE	0	-0.044	-0.019	13.876	0.048	0.048	0.000	0.000	0.000	0.000
13	A	23	GLU	-1	-0.799	-0.900	16.609	-0.093	-0.093	0.000	0.000	0.000	0.000
14	A	24	MET	0	0.014	0.009	17.316	0.015	0.015	0.000	0.000	0.000	0.000
15	A	25	ARG	1	0.803	0.927	17.337	0.016	0.016	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.781	-0.911	19.208	-0.029	-0.029	0.000	0.000	0.000	0.000
17	A	27	GLU	-1	-0.869	-0.930	21.945	-0.080	-0.080	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.744	-0.875	21.689	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	29	LYS	1	0.725	0.840	23.907	0.021	0.021	0.000	0.000	0.000	0.000
20	A	30	LEU	0	-0.028	-0.011	25.492	0.006	0.006	0.000	0.000	0.000	0.000
21	A	31	ALA	0	0.006	0.009	27.341	0.004	0.004	0.000	0.000	0.000	0.000
22	A	32	ARG	1	0.818	0.891	27.448	0.005	0.005	0.000	0.000	0.000	0.000
23	A	33	ASP	-1	-0.748	-0.842	29.138	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	34	VAL	0	0.026	0.012	31.453	0.003	0.003	0.000	0.000	0.000	0.000
25	A	35	TYR	0	-0.069	-0.100	30.660	0.003	0.003	0.000	0.000	0.000	0.000
26	A	36	LEU	0	0.006	0.003	31.675	0.002	0.002	0.000	0.000	0.000	0.000
27	A	37	THR	0	-0.018	0.012	35.492	0.002	0.002	0.000	0.000	0.000	0.000
28	A	38	LEU	0	0.006	0.005	37.075	0.001	0.001	0.000	0.000	0.000	0.000
29	A	39	TYR	0	-0.043	-0.019	38.412	0.002	0.002	0.000	0.000	0.000	0.000
30	A	40	ASN	0	-0.029	-0.002	39.193	0.002	0.002	0.000	0.000	0.000	0.000
31	A	41	LYS	1	0.887	0.964	41.778	0.012	0.012	0.000	0.000	0.000	0.000
32	A	42	TRP	0	-0.031	-0.025	42.809	0.001	0.001	0.000	0.000	0.000	0.000
33	A	43	LYS	1	0.850	0.929	43.242	0.004	0.004	0.000	0.000	0.000	0.000
34	A	44	LEU	0	0.036	0.029	42.248	0.000	0.000	0.000	0.000	0.000	0.000
35	A	45	GLN	0	-0.003	-0.026	40.766	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	46	ILE	0	0.051	0.027	37.673	0.001	0.001	0.000	0.000	0.000	0.000
37	A	47	PHE	0	0.036	0.011	36.444	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	48	LYS	1	0.943	0.982	35.218	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	49	ASN	0	-0.062	-0.036	34.555	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	50	ILE	0	0.033	0.027	31.161	0.001	0.001	0.000	0.000	0.000	0.000
41	A	51	ALA	0	0.048	0.028	30.568	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	52	GLU	-1	-0.988	-1.003	29.847	0.012	0.012	0.000	0.000	0.000	0.000
43	A	53	SER	0	-0.023	0.009	27.837	0.001	0.001	0.000	0.000	0.000	0.000
44	A	54	GLH	0	-0.001	-0.031	25.821	0.001	0.001	0.000	0.000	0.000	0.000
45	A	55	GLN	0	-0.015	0.003	24.941	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	56	THR	0	0.009	-0.036	23.677	0.003	0.003	0.000	0.000	0.000	0.000
47	A	57	HIS	0	-0.103	-0.038	21.890	0.007	0.007	0.000	0.000	0.000	0.000
48	A	58	MET	0	0.002	0.015	20.532	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.884	-0.956	19.437	0.027	0.027	0.000	0.000	0.000	0.000
50	A	60	ALA	0	0.006	0.014	17.633	0.017	0.017	0.000	0.000	0.000	0.000
51	A	61	VAL	0	0.031	0.023	14.871	0.009	0.009	0.000	0.000	0.000	0.000
52	A	62	LYS	1	0.925	0.964	14.352	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	63	TYR	0	-0.020	-0.006	13.900	0.028	0.028	0.000	0.000	0.000	0.000
54	A	64	LEU	0	0.024	-0.008	9.895	0.058	0.058	0.000	0.000	0.000	0.000
55	A	65	LEU	0	-0.024	-0.003	9.832	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	66	GLU	-1	-0.923	-0.970	10.754	0.213	0.213	0.000	0.000	0.000	0.000
57	A	67	LYS	1	0.860	0.950	6.558	-0.337	-0.337	0.000	0.000	0.000	0.000
58	A	68	TYR	0	-0.079	-0.060	3.447	0.089	0.272	0.010	-0.054	-0.139	0.000
59	A	69	ASN	0	-0.094	-0.034	7.133	-0.070	-0.070	0.000	0.000	0.000	0.000
60	A	70	ILE	0	-0.007	0.007	8.434	-0.063	-0.063	0.000	0.000	0.000	0.000
61	A	71	PRO	0	-0.043	-0.029	11.300	0.010	0.010	0.000	0.000	0.000	0.000
62	A	72	ASP	-1	-0.755	-0.883	15.028	0.006	0.006	0.000	0.000	0.000	0.000
63	A	73	PRO	0	0.013	0.021	17.254	0.001	0.001	0.000	0.000	0.000	0.000
64	A	74	VAL	0	0.028	0.040	20.085	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	75	LYS	1	0.817	0.891	18.931	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	76	ASN	0	0.001	-0.026	24.038	0.004	0.004	0.000	0.000	0.000	0.000
67	A	77	ASP	-1	-0.875	-0.945	25.967	0.011	0.011	0.000	0.000	0.000	0.000
68	A	78	SER	0	-0.010	0.009	27.329	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	79	ILE	0	0.004	-0.001	30.075	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	80	GLY	0	-0.030	-0.021	31.448	0.001	0.001	0.000	0.000	0.000	0.000
71	A	81	VAL	0	-0.071	-0.012	28.669	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	82	PHE	0	0.007	-0.002	25.701	0.001	0.001	0.000	0.000	0.000	0.000
73	A	83	SER	0	-0.074	-0.034	22.807	0.004	0.004	0.000	0.000	0.000	0.000
74	A	84	ASN	0	0.006	-0.010	22.838	0.002	0.002	0.000	0.000	0.000	0.000
75	A	85	PRO	0	0.165	0.068	25.183	0.005	0.005	0.000	0.000	0.000	0.000
76	A	86	LYS	1	0.727	0.847	23.892	0.102	0.102	0.000	0.000	0.000	0.000
77	A	87	PHE	0	0.008	-0.011	23.528	0.004	0.004	0.000	0.000	0.000	0.000
78	A	88	GLU	-1	-0.884	-0.910	28.466	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	89	GLU	-1	-0.959	-0.993	30.644	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.043	-0.018	29.108	0.003	0.003	0.000	0.000	0.000	0.000
81	A	91	TYR	0	0.027	-0.010	31.886	0.003	0.003	0.000	0.000	0.000	0.000
82	A	92	LYS	1	0.918	0.960	33.580	0.025	0.025	0.000	0.000	0.000	0.000
83	A	93	LYS	1	1.012	1.014	35.589	0.044	0.044	0.000	0.000	0.000	0.000
84	A	94	LEU	0	-0.020	-0.016	32.594	0.002	0.002	0.000	0.000	0.000	0.000
85	A	95	VAL	0	0.025	0.019	36.096	0.002	0.002	0.000	0.000	0.000	0.000
86	A	96	GLU	-1	-0.926	-0.938	38.619	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	97	LYS	1	0.914	0.932	39.968	0.033	0.033	0.000	0.000	0.000	0.000
88	A	98	GLY	0	-0.009	-0.018	40.340	0.001	0.001	0.000	0.000	0.000	0.000
89	A	99	ASP	-1	-0.899	-0.966	41.248	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	100	LYS	1	0.864	0.938	43.813	0.022	0.022	0.000	0.000	0.000	0.000
91	A	101	SER	0	-0.067	-0.076	45.612	0.001	0.001	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.792	-0.907	44.879	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	103	VAL	0	0.022	0.023	43.890	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	104	ASP	-1	-0.885	-0.901	43.114	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	105	ALA	0	0.018	0.019	40.498	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	106	LEU	0	0.007	-0.011	39.259	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	107	LYS	1	0.850	0.947	39.243	0.027	0.027	0.000	0.000	0.000	0.000
98	A	108	VAL	0	-0.019	-0.009	35.928	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	109	GLY	0	0.019	-0.002	35.047	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	110	ALA	0	0.010	0.006	34.070	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	111	THR	0	-0.087	-0.065	34.089	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	112	ILE	0	-0.017	-0.002	29.606	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	113	GLU	-1	-0.709	-0.811	29.346	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	114	ASP	-1	-0.762	-0.820	29.556	-0.063	-0.063	0.000	0.000	0.000	0.000
105	A	115	LEU	0	-0.042	-0.036	27.950	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	116	ASP	-1	-0.782	-0.890	25.307	-0.077	-0.077	0.000	0.000	0.000	0.000
107	A	117	ILE	0	-0.010	0.001	24.855	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	118	ALA	0	-0.026	-0.019	25.162	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.830	-0.913	23.556	-0.122	-0.122	0.000	0.000	0.000	0.000
110	A	120	LEU	0	-0.038	-0.019	19.758	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	121	GLU	-1	-0.862	-0.932	20.399	-0.127	-0.127	0.000	0.000	0.000	0.000
112	A	122	LYS	1	0.784	0.907	21.087	0.123	0.123	0.000	0.000	0.000	0.000
113	A	123	TRP	0	-0.014	-0.027	16.749	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	124	ILE	0	-0.032	-0.013	16.556	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	125	ASN	0	-0.007	-0.001	17.194	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	126	LYS	1	0.836	0.935	15.727	0.222	0.222	0.000	0.000	0.000	0.000
117	A	127	THR	0	-0.063	-0.032	10.706	-0.059	-0.059	0.000	0.000	0.000	0.000
118	A	128	ASP	-1	-0.909	-0.974	11.322	-0.383	-0.383	0.000	0.000	0.000	0.000
119	A	129	ASN	0	-0.078	-0.033	5.225	0.426	0.426	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.824	-0.930	9.288	-0.175	-0.175	0.000	0.000	0.000	0.000
121	A	131	ASP	-1	-0.875	-0.923	8.098	-0.051	-0.051	0.000	0.000	0.000	0.000
122	A	132	ILE	0	0.024	0.006	9.055	0.048	0.048	0.000	0.000	0.000	0.000
123	A	133	LYS	1	0.947	1.016	12.534	0.383	0.383	0.000	0.000	0.000	0.000
124	A	134	PHE	0	0.031	0.026	14.602	0.045	0.045	0.000	0.000	0.000	0.000
125	A	135	VAL	0	-0.018	-0.033	14.442	0.023	0.023	0.000	0.000	0.000	0.000
126	A	136	TYR	0	0.009	-0.026	14.716	0.025	0.025	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.914	-0.967	17.957	-0.119	-0.119	0.000	0.000	0.000	0.000
128	A	138	ASN	0	-0.149	-0.062	19.657	0.020	0.020	0.000	0.000	0.000	0.000
129	A	139	LEU	0	0.036	0.026	18.616	0.007	0.007	0.000	0.000	0.000	0.000
130	A	140	MET	0	0.099	0.068	22.315	0.006	0.006	0.000	0.000	0.000	0.000
131	A	141	LYS	1	0.965	0.986	24.213	0.034	0.034	0.000	0.000	0.000	0.000
132	A	142	GLY	0	-0.048	-0.023	25.351	0.006	0.006	0.000	0.000	0.000	0.000
133	A	143	SER	0	0.024	-0.013	26.415	0.008	0.008	0.000	0.000	0.000	0.000
134	A	144	ARG	1	0.888	0.974	25.378	0.073	0.073	0.000	0.000	0.000	0.000
135	A	145	ASN	0	-0.121	-0.080	29.698	0.008	0.008	0.000	0.000	0.000	0.000
136	A	146	HIS	1	0.852	0.934	28.976	0.032	0.032	0.000	0.000	0.000	0.000
137	A	147	MET	0	0.074	0.057	32.145	0.003	0.003	0.000	0.000	0.000	0.000
138	A	148	ARG	1	0.884	0.955	31.918	0.041	0.041	0.000	0.000	0.000	0.000
139	A	149	ALA	0	-0.050	-0.015	35.951	0.002	0.002	0.000	0.000	0.000	0.000
140	A	150	PHE	0	-0.008	0.006	33.431	0.003	0.003	0.000	0.000	0.000	0.000
141	A	151	VAL	0	0.028	0.002	37.680	0.002	0.002	0.000	0.000	0.000	0.000
142	A	152	ARG	1	0.921	0.981	40.121	0.020	0.020	0.000	0.000	0.000	0.000
143	A	153	MET	0	-0.080	-0.064	41.505	0.002	0.002	0.000	0.000	0.000	0.000
144	A	154	LEU	0	0.028	-0.012	40.596	0.001	0.001	0.000	0.000	0.000	0.000
145	A	155	ASN	0	-0.045	-0.024	44.057	0.000	0.000	0.000	0.000	0.000	0.000
146	A	156	ASN	0	-0.038	0.003	45.590	0.001	0.001	0.000	0.000	0.000	0.000
147	A	157	TYR	0	-0.053	-0.016	46.998	0.001	0.001	0.000	0.000	0.000	0.000
148	A	158	GLY	0	-0.022	0.003	49.069	0.000	0.000	0.000	0.000	0.000	0.000
149	A	159	SER	0	-0.046	-0.008	46.311	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	160	ASN	0	0.038	0.008	44.092	0.001	0.001	0.000	0.000	0.000	0.000
151	A	161	TYR	0	-0.072	-0.097	35.328	0.002	0.002	0.000	0.000	0.000	0.000
152	A	162	THR	0	-0.065	-0.033	40.755	0.000	0.000	0.000	0.000	0.000	0.000
153	A	163	PRO	0	-0.018	0.005	35.817	0.001	0.001	0.000	0.000	0.000	0.000
154	A	164	GLN	0	-0.106	-0.072	35.196	0.002	0.002	0.000	0.000	0.000	0.000
155	A	165	TYR	0	-0.051	-0.007	30.311	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	166	ILE	0	0.047	0.051	29.460	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	167	SER	0	0.011	0.004	31.719	0.006	0.006	0.000	0.000	0.000	0.000
158	A	168	LYS	1	0.931	0.930	34.157	0.051	0.051	0.000	0.000	0.000	0.000
159	A	169	GLU	-1	-0.897	-0.960	35.995	-0.050	-0.050	0.000	0.000	0.000	0.000
160	A	170	GLH	0	-0.001	0.017	28.254	0.002	0.002	0.000	0.000	0.000	0.000
161	A	171	TYR	0	0.017	-0.013	33.794	0.003	0.003	0.000	0.000	0.000	0.000
162	A	172	GLU	-1	-0.907	-0.968	35.555	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	173	GLU	-1	-0.948	-0.923	32.122	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	174	ILE	0	-0.019	-0.011	30.966	0.003	0.003	0.000	0.000	0.000	0.000
165	A	175	ILE	0	-0.100	-0.049	35.214	0.003	0.003	0.000	0.000	0.000	0.000
166	A	176	SER	0	-0.048	-0.040	38.476	0.004	0.004	0.000	0.000	0.000	0.000
167	A	177	SER	0	-0.048	-0.020	35.588	0.003	0.003	0.000	0.000	0.000	0.000
168	A	178	SER	0	-0.001	-0.002	37.381	0.000	0.000	0.000	0.000	0.000	0.000
169	A	179	THR	0	-0.002	-0.024	34.622	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	180	GLU	-1	-0.813	-0.908	28.760	-0.050	-0.050	0.000	0.000	0.000	0.000
171	A	181	NME	0	-0.041	-0.005	30.812	0.002	0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:11:ACE )