FMO DATABASE

FMODB ID: 3Q3JL

Calculation Name: 3P5J-B-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P5J

Chain ID: B

ChEMBL ID:

UniProt ID: Q9CWY8

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	185
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1843329.009493
FMO2-HF: Nuclear repulsion	1771787.380126
FMO2-HF: Total energy	-71541.629367
FMO2-MP2: Total energy	-71753.810227

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(B:10:ACE )

Summations of interaction energy for fragment #1(B:10: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.
1.47	2.262	-0.006	-0.391	-0.396	0

Interaction energy analysis for fragmet #1(B:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.001

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].
3	B	12	ALA	0	0.010	0.014	3.824	1.207	1.999	-0.006	-0.391	-0.396
4	B	13	ARG	1	0.936	0.964	7.341	0.250	0.250	0.000	0.000	0.000
5	B	14	GLN	0	0.002	0.000	8.472	0.050	0.050	0.000	0.000	0.000
6	B	15	LEU	0	-0.073	-0.037	11.397	0.077	0.077	0.000	0.000	0.000
7	B	16	VAL	0	0.056	0.034	14.878	-0.017	-0.017	0.000	0.000	0.000
8	B	17	PHE	0	0.002	-0.007	17.242	0.025	0.025	0.000	0.000	0.000
9	B	18	LEU	0	0.017	0.030	20.768	-0.005	-0.005	0.000	0.000	0.000
10	B	19	LEU	0	-0.001	-0.018	23.502	0.006	0.006	0.000	0.000	0.000
11	B	20	PRO	0	-0.024	-0.013	26.451	0.001	0.001	0.000	0.000	0.000
12	B	21	GLU	-1	-0.893	-0.950	30.038	-0.077	-0.077	0.000	0.000	0.000
13	B	22	HIS	0	0.049	0.014	31.301	-0.005	-0.005	0.000	0.000	0.000
14	B	23	LEU	0	-0.093	-0.045	28.585	-0.002	-0.002	0.000	0.000	0.000
15	B	24	LYS	1	0.977	1.008	27.121	0.097	0.097	0.000	0.000	0.000
16	B	25	ASP	-1	-0.891	-0.943	29.698	-0.071	-0.071	0.000	0.000	0.000
17	B	26	ALA	0	0.005	-0.018	33.232	0.001	0.001	0.000	0.000	0.000
18	B	27	SER	0	-0.023	-0.003	34.699	0.002	0.002	0.000	0.000	0.000
19	B	28	LYS	1	0.864	0.930	32.937	0.069	0.069	0.000	0.000	0.000
20	B	29	LYS	1	0.871	0.933	38.538	0.044	0.044	0.000	0.000	0.000
21	B	30	LYS	1	0.862	0.956	39.054	0.051	0.051	0.000	0.000	0.000
22	B	31	LYS	1	1.042	1.025	36.614	0.057	0.057	0.000	0.000	0.000
23	B	32	LYS	1	0.884	0.933	33.053	0.071	0.071	0.000	0.000	0.000
24	B	33	SER	0	0.055	0.022	29.323	-0.004	-0.004	0.000	0.000	0.000
25	B	34	SER	0	-0.008	-0.017	30.091	0.002	0.002	0.000	0.000	0.000
26	B	35	LEU	0	0.047	0.040	25.381	0.007	0.007	0.000	0.000	0.000
27	B	36	LEU	0	0.015	0.000	27.360	-0.007	-0.007	0.000	0.000	0.000
28	B	37	PHE	0	0.012	0.011	23.014	0.006	0.006	0.000	0.000	0.000
29	B	38	VAL	0	0.026	0.011	26.160	-0.001	-0.001	0.000	0.000	0.000
30	B	39	LYS	1	0.894	0.941	23.835	0.035	0.035	0.000	0.000	0.000
31	B	40	LEU	0	-0.018	0.000	28.111	0.002	0.002	0.000	0.000	0.000
32	B	41	ALA	0	0.024	-0.004	30.955	0.001	0.001	0.000	0.000	0.000
33	B	42	ASN	0	-0.020	-0.009	30.161	-0.003	-0.003	0.000	0.000	0.000
34	B	43	PRO	0	-0.025	-0.007	33.338	0.002	0.002	0.000	0.000	0.000
35	B	44	HIS	0	-0.027	0.014	34.426	0.003	0.003	0.000	0.000	0.000
36	B	45	SER	0	0.022	-0.007	35.013	0.002	0.002	0.000	0.000	0.000
37	B	46	GLY	0	0.033	0.021	31.951	0.000	0.000	0.000	0.000	0.000
38	B	47	GLU	-1	-0.915	-0.953	30.545	0.006	0.006	0.000	0.000	0.000
39	B	48	GLY	0	-0.055	-0.040	29.444	-0.004	-0.004	0.000	0.000	0.000
40	B	49	ALA	0	0.003	0.006	26.967	0.004	0.004	0.000	0.000	0.000
41	B	50	THR	0	-0.041	-0.027	23.118	0.000	0.000	0.000	0.000	0.000
42	B	51	TYR	0	0.079	0.046	26.262	0.003	0.003	0.000	0.000	0.000
43	B	52	LEU	0	-0.019	0.006	25.894	-0.005	-0.005	0.000	0.000	0.000
44	B	53	ILE	0	0.003	-0.012	28.353	0.005	0.005	0.000	0.000	0.000
45	B	54	ASP	-1	-0.786	-0.878	31.137	-0.067	-0.067	0.000	0.000	0.000
46	B	55	MET	0	0.021	0.006	32.768	0.006	0.006	0.000	0.000	0.000
47	B	56	CYS	0	-0.116	-0.039	34.459	0.003	0.003	0.000	0.000	0.000
48	B	57	LEU	0	0.051	0.008	35.997	0.004	0.004	0.000	0.000	0.000
49	B	58	GLN	0	-0.075	-0.031	36.853	0.004	0.004	0.000	0.000	0.000
50	B	59	GLN	0	0.051	0.022	35.552	0.001	0.001	0.000	0.000	0.000
51	B	60	LEU	0	0.026	0.014	32.425	-0.003	-0.003	0.000	0.000	0.000
52	B	61	PHE	0	0.021	0.016	29.824	0.001	0.001	0.000	0.000	0.000
53	B	62	GLU	-1	-0.811	-0.889	29.754	-0.025	-0.025	0.000	0.000	0.000
54	B	63	ILE	0	-0.045	-0.030	22.918	-0.005	-0.005	0.000	0.000	0.000
55	B	64	LYS	1	0.926	0.989	25.880	0.023	0.023	0.000	0.000	0.000
56	B	65	VAL	0	-0.007	-0.031	19.598	-0.008	-0.008	0.000	0.000	0.000
57	B	66	PHE	0	-0.012	0.018	20.849	0.008	0.008	0.000	0.000	0.000
58	B	67	LYS	1	0.816	0.887	16.808	-0.079	-0.079	0.000	0.000	0.000
59	B	68	GLU	-1	-0.821	-0.916	20.127	0.031	0.031	0.000	0.000	0.000
60	B	69	LYS	1	0.888	0.942	19.639	-0.077	-0.077	0.000	0.000	0.000
61	B	70	HIS	0	0.002	-0.006	17.471	0.006	0.006	0.000	0.000	0.000
62	B	71	HIS	0	0.096	0.071	16.742	-0.006	-0.006	0.000	0.000	0.000
63	B	72	SER	0	-0.109	-0.063	11.601	0.035	0.035	0.000	0.000	0.000
64	B	73	TRP	0	0.006	-0.011	12.065	-0.015	-0.015	0.000	0.000	0.000
65	B	74	PHE	0	0.059	0.036	11.237	-0.003	-0.003	0.000	0.000	0.000
66	B	75	ILE	0	-0.020	-0.009	11.347	0.015	0.015	0.000	0.000	0.000
67	B	76	ASN	0	0.004	0.006	11.679	-0.050	-0.050	0.000	0.000	0.000
68	B	77	GLN	0	0.005	0.009	11.679	0.070	0.070	0.000	0.000	0.000
69	B	78	SER	0	-0.012	-0.021	7.194	-0.159	-0.159	0.000	0.000	0.000
70	B	79	VAL	0	0.041	0.025	6.648	0.112	0.112	0.000	0.000	0.000
71	B	80	GLN	0	0.032	0.033	6.719	-0.227	-0.227	0.000	0.000	0.000
72	B	81	SER	0	0.018	0.004	8.595	0.013	0.013	0.000	0.000	0.000
73	B	82	GLY	0	-0.021	-0.016	10.380	-0.054	-0.054	0.000	0.000	0.000
74	B	83	GLY	0	0.092	0.038	13.681	0.000	0.000	0.000	0.000	0.000
75	B	84	LEU	0	-0.046	-0.020	15.236	-0.003	-0.003	0.000	0.000	0.000
76	B	85	LEU	0	0.032	0.032	17.127	-0.023	-0.023	0.000	0.000	0.000
77	B	86	HIS	0	-0.016	-0.011	16.728	0.018	0.018	0.000	0.000	0.000
78	B	87	PHE	0	0.037	0.011	21.416	-0.008	-0.008	0.000	0.000	0.000
79	B	88	ALA	0	-0.018	0.001	25.062	0.002	0.002	0.000	0.000	0.000
80	B	89	THR	0	0.039	0.009	27.248	-0.001	-0.001	0.000	0.000	0.000
81	B	90	PRO	0	-0.023	-0.023	30.731	0.001	0.001	0.000	0.000	0.000
82	B	91	MET	0	0.018	0.027	33.396	0.003	0.003	0.000	0.000	0.000
83	B	92	ASP	-1	-0.812	-0.902	35.286	-0.023	-0.023	0.000	0.000	0.000
84	B	93	PRO	0	0.001	-0.026	37.986	0.002	0.002	0.000	0.000	0.000
85	B	94	LEU	0	0.009	0.029	39.248	0.001	0.001	0.000	0.000	0.000
86	B	95	PHE	0	0.053	0.009	38.315	0.001	0.001	0.000	0.000	0.000
87	B	96	LEU	0	0.007	-0.002	33.581	0.001	0.001	0.000	0.000	0.000
88	B	97	LEU	0	-0.066	-0.037	38.085	0.000	0.000	0.000	0.000	0.000
89	B	98	LEU	0	0.011	0.023	41.362	0.001	0.001	0.000	0.000	0.000
90	B	99	HIS	0	0.033	0.013	36.920	0.003	0.003	0.000	0.000	0.000
91	B	100	TYR	0	0.024	0.024	41.639	0.001	0.001	0.000	0.000	0.000
92	B	101	LEU	0	-0.025	-0.018	43.335	0.001	0.001	0.000	0.000	0.000
93	B	102	LEU	0	-0.027	-0.015	42.484	0.001	0.001	0.000	0.000	0.000
94	B	103	LYS	1	0.910	0.949	40.538	0.009	0.009	0.000	0.000	0.000
95	B	104	ALA	0	-0.009	0.005	46.578	0.001	0.001	0.000	0.000	0.000
96	B	105	GLY	0	0.042	0.025	49.938	0.001	0.001	0.000	0.000	0.000
97	B	106	LYS	1	0.938	0.968	51.530	0.003	0.003	0.000	0.000	0.000
98	B	107	NME	0	0.013	0.018	52.974	-0.001	-0.001	0.000	0.000	0.000
99	B	122	ACE	0	0.031	-0.021	36.635	0.001	0.001	0.000	0.000	0.000
100	B	123	PRO	0	-0.021	-0.008	31.967	-0.001	-0.001	0.000	0.000	0.000
101	B	124	ASP	-1	-0.827	-0.911	30.170	-0.046	-0.046	0.000	0.000	0.000
102	B	125	CYS	0	-0.072	-0.036	33.634	0.000	0.000	0.000	0.000	0.000
103	B	126	THR	0	0.024	0.009	36.848	-0.001	-0.001	0.000	0.000	0.000
104	B	127	LEU	0	-0.037	-0.020	32.860	0.001	0.001	0.000	0.000	0.000
105	B	128	LEU	0	-0.012	0.007	35.488	-0.001	-0.001	0.000	0.000	0.000
106	B	129	LEU	0	0.023	0.015	36.985	0.000	0.000	0.000	0.000	0.000
107	B	130	ARG	1	0.930	0.967	38.565	0.038	0.038	0.000	0.000	0.000
108	B	131	PHE	0	0.048	0.004	36.082	-0.003	-0.003	0.000	0.000	0.000
109	B	132	PRO	0	-0.020	-0.012	41.841	0.002	0.002	0.000	0.000	0.000
110	B	133	GLU	-1	-0.842	-0.956	44.093	-0.026	-0.026	0.000	0.000	0.000
111	B	134	LEU	0	-0.010	0.024	44.389	0.001	0.001	0.000	0.000	0.000
112	B	135	GLU	-1	-0.811	-0.906	45.785	-0.017	-0.017	0.000	0.000	0.000
113	B	136	LYS	1	0.902	0.966	48.812	0.024	0.024	0.000	0.000	0.000
114	B	137	SER	0	-0.025	0.001	44.461	0.001	0.001	0.000	0.000	0.000
115	B	138	LEU	0	0.033	-0.001	45.935	0.001	0.001	0.000	0.000	0.000
116	B	139	ARG	1	0.783	0.900	48.369	0.017	0.017	0.000	0.000	0.000
117	B	140	HIS	0	0.020	0.002	48.444	0.001	0.001	0.000	0.000	0.000
118	B	141	VAL	0	0.020	0.018	46.542	0.001	0.001	0.000	0.000	0.000
119	B	142	THR	0	-0.047	-0.004	48.356	0.001	0.001	0.000	0.000	0.000
120	B	143	GLU	-1	-0.824	-0.915	50.924	-0.012	-0.012	0.000	0.000	0.000
121	B	144	NME	0	-0.012	-0.014	51.770	-0.001	-0.001	0.000	0.000	0.000
122	B	150	ACE	0	0.034	0.009	53.427	0.000	0.000	0.000	0.000	0.000
123	B	151	LYS	1	0.952	0.965	53.933	0.013	0.013	0.000	0.000	0.000
124	B	152	TYR	0	-0.019	0.002	53.298	0.000	0.000	0.000	0.000	0.000
125	B	153	TYR	0	0.034	0.024	50.850	0.000	0.000	0.000	0.000	0.000
126	B	154	LYS	1	0.904	0.943	52.900	0.008	0.008	0.000	0.000	0.000
127	B	155	TYR	0	0.033	0.009	48.168	0.000	0.000	0.000	0.000	0.000
128	B	156	SER	0	-0.044	-0.044	51.997	0.001	0.001	0.000	0.000	0.000
129	B	157	SER	0	0.082	0.034	52.225	0.000	0.000	0.000	0.000	0.000
130	B	158	GLU	-1	-0.775	-0.872	53.102	-0.007	-0.007	0.000	0.000	0.000
131	B	159	LYS	1	0.890	0.958	53.166	0.011	0.011	0.000	0.000	0.000
132	B	160	THR	0	0.001	-0.016	47.740	-0.001	-0.001	0.000	0.000	0.000
133	B	161	LEU	0	0.029	0.034	49.512	0.000	0.000	0.000	0.000	0.000
134	B	162	LYS	1	0.838	0.914	51.494	0.007	0.007	0.000	0.000	0.000
135	B	163	TRP	0	-0.087	-0.048	43.082	0.000	0.000	0.000	0.000	0.000
136	B	164	LEU	0	0.035	-0.001	44.423	-0.001	-0.001	0.000	0.000	0.000
137	B	165	GLU	-1	-0.720	-0.828	47.246	-0.005	-0.005	0.000	0.000	0.000
138	B	166	LYS	1	0.916	0.970	48.565	0.013	0.013	0.000	0.000	0.000
139	B	167	LYS	1	0.823	0.918	42.101	0.016	0.016	0.000	0.000	0.000
140	B	168	VAL	0	0.077	0.047	45.047	0.000	0.000	0.000	0.000	0.000
141	B	169	ASN	0	-0.048	-0.043	46.216	0.000	0.000	0.000	0.000	0.000
142	B	170	GLN	0	-0.030	-0.018	44.319	0.000	0.000	0.000	0.000	0.000
143	B	171	THR	0	-0.051	-0.038	41.280	-0.001	-0.001	0.000	0.000	0.000
144	B	172	VAL	0	0.058	0.028	43.082	0.001	0.001	0.000	0.000	0.000
145	B	173	VAL	0	-0.036	-0.012	45.828	0.000	0.000	0.000	0.000	0.000
146	B	174	ALA	0	0.002	-0.002	40.598	0.000	0.000	0.000	0.000	0.000
147	B	175	LEU	0	-0.005	0.004	39.938	0.000	0.000	0.000	0.000	0.000
148	B	176	LYS	1	0.810	0.906	42.320	0.006	0.006	0.000	0.000	0.000
149	B	177	ALA	0	-0.042	-0.015	42.686	0.000	0.000	0.000	0.000	0.000
150	B	178	ASN	0	-0.043	-0.042	37.292	-0.001	-0.001	0.000	0.000	0.000
151	B	179	ASN	0	-0.025	0.002	39.202	0.001	0.001	0.000	0.000	0.000
152	B	180	VAL	0	-0.019	-0.010	37.641	0.001	0.001	0.000	0.000	0.000
153	B	181	ASN	0	-0.053	-0.024	39.408	0.002	0.002	0.000	0.000	0.000
154	B	182	NME	0	0.029	0.029	38.647	0.000	0.000	0.000	0.000	0.000
155	B	202	ACE	0	-0.010	-0.016	54.725	0.000	0.000	0.000	0.000	0.000
156	B	203	GLU	-1	-0.799	-0.892	50.828	-0.004	-0.004	0.000	0.000	0.000
157	B	204	ASP	-1	-0.895	-0.946	47.021	0.001	0.001	0.000	0.000	0.000
158	B	205	TYR	0	0.071	0.021	44.839	0.000	0.000	0.000	0.000	0.000
159	B	206	VAL	0	-0.069	-0.022	46.230	0.000	0.000	0.000	0.000	0.000
160	B	207	ARG	1	0.888	0.946	46.484	-0.003	-0.003	0.000	0.000	0.000
161	B	208	TYR	0	0.047	0.028	37.369	0.001	0.001	0.000	0.000	0.000
162	B	209	ALA	0	0.015	-0.005	42.080	0.000	0.000	0.000	0.000	0.000
163	B	210	HIS	0	-0.019	-0.013	43.216	0.000	0.000	0.000	0.000	0.000
164	B	211	GLY	0	0.049	0.021	41.448	0.000	0.000	0.000	0.000	0.000
165	B	212	LEU	0	0.002	0.020	36.799	0.000	0.000	0.000	0.000	0.000
166	B	213	ILE	0	-0.044	-0.021	38.171	-0.002	-0.002	0.000	0.000	0.000
167	B	214	SER	0	0.036	0.004	39.459	0.000	0.000	0.000	0.000	0.000
168	B	215	ASP	-1	-0.903	-0.941	34.591	0.002	0.002	0.000	0.000	0.000
169	B	216	TYR	0	-0.147	-0.109	33.030	-0.001	-0.001	0.000	0.000	0.000
170	B	217	ILE	0	-0.072	-0.048	37.472	-0.002	-0.002	0.000	0.000	0.000
171	B	218	PRO	0	0.050	0.036	40.446	0.001	0.001	0.000	0.000	0.000
172	B	219	LYS	1	0.739	0.857	41.671	0.005	0.005	0.000	0.000	0.000
173	B	220	GLU	-1	-0.794	-0.920	42.835	-0.004	-0.004	0.000	0.000	0.000
174	B	221	LEU	0	-0.007	-0.002	41.885	0.001	0.001	0.000	0.000	0.000
175	B	222	SER	0	-0.068	-0.036	45.730	0.000	0.000	0.000	0.000	0.000
176	B	223	ASP	-1	-0.775	-0.869	46.806	-0.004	-0.004	0.000	0.000	0.000
177	B	224	ASP	-1	-0.863	-0.927	47.526	0.005	0.005	0.000	0.000	0.000
178	B	225	LEU	0	-0.012	-0.007	48.921	0.000	0.000	0.000	0.000	0.000
179	B	226	SER	0	0.005	-0.011	49.680	0.000	0.000	0.000	0.000	0.000
180	B	227	LYS	1	0.847	0.956	45.813	-0.004	-0.004	0.000	0.000	0.000
181	B	228	PHE	0	0.004	-0.012	50.353	0.001	0.001	0.000	0.000	0.000
182	B	229	LEU	0	-0.008	-0.010	53.426	0.000	0.000	0.000	0.000	0.000
183	B	230	LYS	1	0.831	0.915	52.371	0.003	0.003	0.000	0.000	0.000
184	B	231	LEU	0	-0.091	-0.051	53.128	-0.001	-0.001	0.000	0.000	0.000
185	B	232	NME	0	0.050	0.039	54.084	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:10:ACE )