FMO DATABASE

FMODB ID: 989Q2

Calculation Name: 3QC7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QC7

Chain ID: A

ChEMBL ID:

UniProt ID: B3VMP4

Base Structure: X-ray

Registration Date: 2023-09-23

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	164
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-947880.801265
FMO2-HF: Nuclear repulsion	888927.917849
FMO2-HF: Total energy	-58952.883415
FMO2-MP2: Total energy	-59127.524317

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:118:ILE)

Summations of interaction energy for fragment #1(A:118:ILE)

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.
-3.494	0.142	0.236	-1.698	-2.172	0.001

Interaction energy analysis for fragmet #1(A:118:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.021

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	120	ILE	0	-0.002	0.012	2.986	-2.587	1.019	0.237	-1.696	-2.146	0.001
4	A	121	GLU	-1	-0.793	-0.892	5.298	-0.682	-0.652	-0.001	-0.002	-0.026	0.000
5	A	122	VAL	0	0.006	0.003	9.078	-0.003	-0.003	0.000	0.000	0.000	0.000
6	A	123	GLU	-1	-0.803	-0.906	11.881	-0.417	-0.417	0.000	0.000	0.000	0.000
7	A	124	ASP	-1	-0.866	-0.929	7.072	-0.780	-0.780	0.000	0.000	0.000	0.000
8	A	125	ILE	0	-0.034	-0.003	8.879	0.023	0.023	0.000	0.000	0.000	0.000
9	A	126	LYS	1	0.770	0.864	9.532	0.574	0.574	0.000	0.000	0.000	0.000
10	A	127	ASP	-1	-0.899	-0.937	12.757	-0.348	-0.348	0.000	0.000	0.000	0.000
11	A	128	ALA	0	-0.002	0.011	14.241	0.028	0.028	0.000	0.000	0.000	0.000
12	A	129	GLY	0	0.056	0.024	15.909	0.018	0.018	0.000	0.000	0.000	0.000
13	A	130	ASP	-1	-0.830	-0.912	19.092	-0.286	-0.286	0.000	0.000	0.000	0.000
14	A	131	THR	0	-0.002	-0.013	20.723	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	132	GLY	0	0.021	0.014	18.864	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	133	LYS	1	0.840	0.907	15.660	0.299	0.299	0.000	0.000	0.000	0.000
17	A	134	ARG	1	0.934	0.962	17.525	0.204	0.204	0.000	0.000	0.000	0.000
18	A	135	LEU	0	-0.019	-0.014	20.168	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	136	LEU	0	-0.011	0.000	12.088	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	137	LYS	1	0.787	0.888	14.307	0.473	0.473	0.000	0.000	0.000	0.000
21	A	138	ILE	0	-0.066	-0.008	17.392	0.035	0.035	0.000	0.000	0.000	0.000
22	A	139	ASN	0	0.012	0.000	19.993	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	140	THR	0	0.004	-0.009	21.385	0.020	0.020	0.000	0.000	0.000	0.000
24	A	141	PRO	0	0.065	0.022	24.762	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	142	SER	0	0.002	0.007	26.758	0.008	0.008	0.000	0.000	0.000	0.000
26	A	143	GLY	0	0.031	0.014	25.856	0.008	0.008	0.000	0.000	0.000	0.000
27	A	144	ALA	0	0.037	0.011	24.130	0.001	0.001	0.000	0.000	0.000	0.000
28	A	145	ARG	1	0.916	0.948	25.595	0.167	0.167	0.000	0.000	0.000	0.000
29	A	146	ASN	0	-0.012	0.002	28.733	0.017	0.017	0.000	0.000	0.000	0.000
30	A	147	ILE	0	-0.084	-0.037	22.854	0.001	0.001	0.000	0.000	0.000	0.000
31	A	148	ILE	0	-0.006	-0.007	25.097	0.005	0.005	0.000	0.000	0.000	0.000
32	A	149	ILE	0	-0.043	-0.010	28.489	0.010	0.010	0.000	0.000	0.000	0.000
33	A	150	GLU	-1	-0.886	-0.941	31.903	-0.139	-0.139	0.000	0.000	0.000	0.000
34	A	151	ASN	0	-0.005	0.000	33.983	0.006	0.006	0.000	0.000	0.000	0.000
35	A	152	GLU	-1	-0.761	-0.887	35.537	-0.132	-0.132	0.000	0.000	0.000	0.000
36	A	153	ASP	-1	-0.803	-0.879	38.212	-0.089	-0.089	0.000	0.000	0.000	0.000
37	A	154	ALA	0	0.022	0.004	37.702	0.001	0.001	0.000	0.000	0.000	0.000
38	A	155	LYS	1	0.775	0.875	32.616	0.143	0.143	0.000	0.000	0.000	0.000
39	A	156	ALA	0	-0.024	-0.006	36.090	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	157	LEU	0	0.004	-0.006	38.930	0.000	0.000	0.000	0.000	0.000	0.000
41	A	158	ILE	0	-0.047	-0.026	33.721	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	159	ASN	0	-0.025	-0.013	33.835	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	160	GLY	0	-0.020	0.008	36.254	0.000	0.000	0.000	0.000	0.000	0.000
44	A	161	GLU	-1	-0.943	-0.958	39.522	-0.089	-0.089	0.000	0.000	0.000	0.000
45	A	162	THR	0	0.000	-0.005	41.048	0.000	0.000	0.000	0.000	0.000	0.000
46	A	163	THR	0	0.024	0.003	43.821	0.006	0.006	0.000	0.000	0.000	0.000
47	A	164	ASN	0	0.042	-0.006	46.648	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	165	THR	0	0.019	0.016	47.175	0.002	0.002	0.000	0.000	0.000	0.000
49	A	166	ASN	0	0.030	0.023	42.881	0.000	0.000	0.000	0.000	0.000	0.000
50	A	167	LYS	1	0.877	0.934	45.611	0.078	0.078	0.000	0.000	0.000	0.000
51	A	168	LYS	1	0.914	0.963	47.971	0.063	0.063	0.000	0.000	0.000	0.000
52	A	169	ASN	0	-0.045	-0.034	45.014	0.005	0.005	0.000	0.000	0.000	0.000
53	A	170	LEU	0	-0.009	-0.011	42.147	0.000	0.000	0.000	0.000	0.000	0.000
54	A	171	GLN	0	0.019	0.013	46.169	0.002	0.002	0.000	0.000	0.000	0.000
55	A	172	ASP	-1	-0.828	-0.923	49.404	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	173	LEU	0	-0.063	-0.022	42.923	0.001	0.001	0.000	0.000	0.000	0.000
57	A	174	LEU	0	-0.049	-0.009	44.820	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	175	PHE	0	-0.018	-0.004	48.368	0.002	0.002	0.000	0.000	0.000	0.000
59	A	176	SER	0	0.025	0.012	52.131	0.000	0.000	0.000	0.000	0.000	0.000
60	A	177	ASP	-1	-0.779	-0.891	53.873	-0.045	-0.045	0.000	0.000	0.000	0.000
61	A	178	GLY	0	0.030	0.016	56.914	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	179	ASN	0	-0.012	-0.013	58.569	0.001	0.001	0.000	0.000	0.000	0.000
63	A	180	VAL	0	0.043	0.009	56.296	0.000	0.000	0.000	0.000	0.000	0.000
64	A	181	LYS	1	0.811	0.913	52.655	0.058	0.058	0.000	0.000	0.000	0.000
65	A	182	ALA	0	0.009	0.006	56.560	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	183	PHE	0	-0.020	-0.014	58.946	0.000	0.000	0.000	0.000	0.000	0.000
67	A	184	LEU	0	-0.028	-0.010	53.456	0.000	0.000	0.000	0.000	0.000	0.000
68	A	185	GLN	0	-0.051	-0.030	52.819	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	186	ALA	0	-0.040	-0.006	56.802	0.001	0.001	0.000	0.000	0.000	0.000
70	A	187	THR	0	-0.050	-0.026	59.606	0.002	0.002	0.000	0.000	0.000	0.000
71	A	188	THR	0	0.001	-0.005	61.573	0.000	0.000	0.000	0.000	0.000	0.000
72	A	189	THR	0	0.034	0.011	64.242	0.002	0.002	0.000	0.000	0.000	0.000
73	A	190	ASP	-1	-0.803	-0.909	66.826	-0.035	-0.035	0.000	0.000	0.000	0.000
74	A	191	GLU	-1	-0.925	-0.938	67.163	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	192	ASN	0	0.016	0.002	63.300	0.000	0.000	0.000	0.000	0.000	0.000
76	A	193	LYS	1	0.799	0.887	65.853	0.037	0.037	0.000	0.000	0.000	0.000
77	A	194	THR	0	0.009	0.004	68.123	0.001	0.001	0.000	0.000	0.000	0.000
78	A	195	ALA	0	0.008	0.007	65.583	0.000	0.000	0.000	0.000	0.000	0.000
79	A	196	LEU	0	-0.038	-0.033	62.133	0.000	0.000	0.000	0.000	0.000	0.000
80	A	197	GLN	0	-0.020	-0.015	66.094	0.001	0.001	0.000	0.000	0.000	0.000
81	A	198	GLN	0	-0.010	-0.018	68.918	0.000	0.000	0.000	0.000	0.000	0.000
82	A	199	LEU	0	-0.060	-0.015	62.526	0.000	0.000	0.000	0.000	0.000	0.000
83	A	200	LEU	0	-0.056	-0.019	64.854	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	201	VAL	0	-0.038	-0.015	68.291	0.001	0.001	0.000	0.000	0.000	0.000
85	A	202	SER	0	0.035	0.017	71.999	0.000	0.000	0.000	0.000	0.000	0.000
86	A	203	ASN	0	-0.010	-0.011	73.460	0.000	0.000	0.000	0.000	0.000	0.000
87	A	204	ALA	0	0.085	0.025	76.968	0.000	0.000	0.000	0.000	0.000	0.000
88	A	205	ASP	-1	-0.790	-0.870	78.324	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	206	VAL	0	0.016	-0.003	76.242	0.000	0.000	0.000	0.000	0.000	0.000
90	A	207	LEU	0	0.001	0.016	72.401	0.000	0.000	0.000	0.000	0.000	0.000
91	A	208	GLY	0	0.033	0.018	76.184	0.000	0.000	0.000	0.000	0.000	0.000
92	A	209	LEU	0	-0.052	-0.030	79.268	0.000	0.000	0.000	0.000	0.000	0.000
93	A	210	LEU	0	-0.018	-0.008	72.936	0.000	0.000	0.000	0.000	0.000	0.000
94	A	211	SER	0	-0.002	0.001	75.054	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	212	GLY	0	-0.013	0.000	76.237	0.000	0.000	0.000	0.000	0.000	0.000
96	A	213	ASN	0	-0.088	-0.042	79.117	0.001	0.001	0.000	0.000	0.000	0.000
97	A	214	PRO	0	-0.008	0.009	81.277	0.000	0.000	0.000	0.000	0.000	0.000
98	A	215	THR	0	0.044	-0.003	82.561	0.001	0.001	0.000	0.000	0.000	0.000
99	A	216	SER	0	-0.022	-0.031	84.969	0.000	0.000	0.000	0.000	0.000	0.000
100	A	217	ASP	-1	-0.857	-0.920	86.112	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	218	ASN	0	0.025	0.014	81.821	0.000	0.000	0.000	0.000	0.000	0.000
102	A	219	LYS	1	0.944	0.974	84.875	0.022	0.022	0.000	0.000	0.000	0.000
103	A	220	ILE	0	-0.037	-0.013	87.285	0.000	0.000	0.000	0.000	0.000	0.000
104	A	221	ASN	0	-0.014	-0.007	84.693	0.001	0.001	0.000	0.000	0.000	0.000
105	A	222	LEU	0	-0.008	-0.011	81.576	0.000	0.000	0.000	0.000	0.000	0.000
106	A	223	ARG	1	0.879	0.955	85.542	0.020	0.020	0.000	0.000	0.000	0.000
107	A	224	THR	0	-0.011	-0.017	88.773	0.000	0.000	0.000	0.000	0.000	0.000
108	A	225	MET	0	-0.071	-0.032	81.583	0.000	0.000	0.000	0.000	0.000	0.000
109	A	226	ILE	0	-0.039	-0.016	85.050	0.000	0.000	0.000	0.000	0.000	0.000
110	A	227	GLY	0	0.003	0.014	87.658	0.000	0.000	0.000	0.000	0.000	0.000
111	A	228	ALA	0	-0.029	0.000	90.420	0.000	0.000	0.000	0.000	0.000	0.000
112	A	229	GLY	0	0.025	0.008	92.170	0.000	0.000	0.000	0.000	0.000	0.000
113	A	230	VAL	0	-0.036	-0.028	94.131	0.000	0.000	0.000	0.000	0.000	0.000
114	A	231	PRO	0	0.004	-0.020	94.774	0.000	0.000	0.000	0.000	0.000	0.000
115	A	232	TYR	0	0.019	0.025	97.717	0.000	0.000	0.000	0.000	0.000	0.000
116	A	233	SER	0	-0.009	-0.009	101.278	0.000	0.000	0.000	0.000	0.000	0.000
117	A	234	LEU	0	0.006	0.005	104.470	0.000	0.000	0.000	0.000	0.000	0.000
118	A	235	PRO	0	0.001	0.021	107.543	0.000	0.000	0.000	0.000	0.000	0.000
119	A	236	ALA	0	0.013	-0.005	110.076	0.000	0.000	0.000	0.000	0.000	0.000
120	A	237	ALA	0	-0.003	0.004	113.800	0.000	0.000	0.000	0.000	0.000	0.000
121	A	238	THR	0	0.006	0.003	115.025	0.000	0.000	0.000	0.000	0.000	0.000
122	A	239	THR	0	-0.003	-0.014	117.663	0.000	0.000	0.000	0.000	0.000	0.000
123	A	240	THR	0	-0.017	-0.003	115.174	0.000	0.000	0.000	0.000	0.000	0.000
124	A	241	THR	0	-0.036	-0.018	111.588	0.000	0.000	0.000	0.000	0.000	0.000
125	A	242	LEU	0	0.007	0.010	111.917	0.000	0.000	0.000	0.000	0.000	0.000
126	A	243	GLY	0	0.037	0.012	111.754	0.000	0.000	0.000	0.000	0.000	0.000
127	A	244	GLY	0	-0.026	-0.006	112.671	0.000	0.000	0.000	0.000	0.000	0.000
128	A	245	VAL	0	0.008	0.008	113.966	0.000	0.000	0.000	0.000	0.000	0.000
129	A	246	LYS	1	0.953	0.979	116.247	0.013	0.013	0.000	0.000	0.000	0.000
130	A	247	LYS	1	0.980	0.985	118.555	0.012	0.012	0.000	0.000	0.000	0.000
131	A	248	GLY	0	0.043	0.020	120.637	0.000	0.000	0.000	0.000	0.000	0.000
132	A	249	ALA	0	-0.003	-0.008	124.381	0.000	0.000	0.000	0.000	0.000	0.000
133	A	250	ALA	0	-0.011	-0.008	126.216	0.000	0.000	0.000	0.000	0.000	0.000
134	A	251	VAL	0	0.012	0.000	128.670	0.000	0.000	0.000	0.000	0.000	0.000
135	A	252	THR	0	-0.020	-0.010	131.911	0.000	0.000	0.000	0.000	0.000	0.000
136	A	253	ALA	0	0.002	0.009	135.012	0.000	0.000	0.000	0.000	0.000	0.000
137	A	254	SER	0	-0.032	-0.049	136.514	0.000	0.000	0.000	0.000	0.000	0.000
138	A	255	THR	0	0.009	-0.004	139.801	0.000	0.000	0.000	0.000	0.000	0.000
139	A	256	ALA	0	-0.048	-0.017	143.173	0.000	0.000	0.000	0.000	0.000	0.000
140	A	257	THR	0	0.035	0.025	145.176	0.000	0.000	0.000	0.000	0.000	0.000
141	A	258	ASP	-1	-0.826	-0.880	147.934	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	259	VAL	0	0.053	0.009	147.063	0.000	0.000	0.000	0.000	0.000	0.000
143	A	260	ALA	0	0.016	0.019	145.935	0.000	0.000	0.000	0.000	0.000	0.000
144	A	261	THR	0	-0.037	-0.055	143.699	0.000	0.000	0.000	0.000	0.000	0.000
145	A	262	ALA	0	0.031	0.012	142.597	0.000	0.000	0.000	0.000	0.000	0.000
146	A	263	VAL	0	-0.001	0.001	141.205	0.000	0.000	0.000	0.000	0.000	0.000
147	A	264	LYS	1	0.921	0.956	140.089	0.009	0.009	0.000	0.000	0.000	0.000
148	A	265	ASP	-1	-0.785	-0.840	138.353	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	266	LEU	0	0.003	0.006	135.882	0.000	0.000	0.000	0.000	0.000	0.000
150	A	267	ASN	0	-0.031	-0.038	135.598	0.000	0.000	0.000	0.000	0.000	0.000
151	A	268	SER	0	-0.025	-0.007	134.795	0.000	0.000	0.000	0.000	0.000	0.000
152	A	269	LEU	0	0.006	0.008	130.282	0.000	0.000	0.000	0.000	0.000	0.000
153	A	270	ILE	0	0.009	0.000	130.818	0.000	0.000	0.000	0.000	0.000	0.000
154	A	271	THR	0	-0.038	-0.040	130.498	0.000	0.000	0.000	0.000	0.000	0.000
155	A	272	VAL	0	-0.016	0.004	127.588	0.000	0.000	0.000	0.000	0.000	0.000
156	A	273	LEU	0	0.001	-0.010	126.350	0.000	0.000	0.000	0.000	0.000	0.000
157	A	274	LYS	1	0.919	0.972	125.315	0.010	0.010	0.000	0.000	0.000	0.000
158	A	275	ASN	0	-0.020	-0.010	124.966	0.000	0.000	0.000	0.000	0.000	0.000
159	A	276	ALA	0	-0.053	-0.015	122.249	0.000	0.000	0.000	0.000	0.000	0.000
160	A	277	GLY	0	-0.002	-0.007	120.912	0.000	0.000	0.000	0.000	0.000	0.000
161	A	278	ILE	0	-0.055	-0.019	121.329	0.000	0.000	0.000	0.000	0.000	0.000
162	A	279	ILE	0	-0.011	-0.004	122.872	0.000	0.000	0.000	0.000	0.000	0.000
163	A	280	SER	0	0.015	0.002	123.778	0.000	0.000	0.000	0.000	0.000	0.000
164	A	281	LEU	0	0.002	0.008	125.573	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:118:ILE)