FMO DATABASE

FMODB ID: 43QMN

Calculation Name: 1QQH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QQH

Chain ID: A

ChEMBL ID:

UniProt ID: P06790

Base Structure: X-ray

Registration Date: 2023-03-13

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	144
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1328264.509757
FMO2-HF: Nuclear repulsion	1268193.721708
FMO2-HF: Total energy	-60070.788049
FMO2-MP2: Total energy	-60238.882079

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:66:LYS)

Summations of interaction energy for fragment #1(A:66:LYS)

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.
-51.437	-47.368	1.361	-1.716	-3.713	-0.004

Interaction energy analysis for fragmet #1(A:66:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.001 / q_NPA : 0.978

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	68	LYS	1	0.971	0.979	2.304	45.004	47.489	0.953	-1.149	-2.289	0.000
4	A	69	ALA	0	0.000	0.001	2.501	0.992	2.285	0.404	-0.500	-1.197	-0.004
5	A	70	HIS	0	0.065	0.030	4.030	2.522	2.813	0.004	-0.067	-0.227	0.000
6	A	71	LYS	1	0.925	0.973	6.432	27.387	27.387	0.000	0.000	0.000	0.000
7	A	72	ALA	0	0.061	0.036	7.270	2.367	2.367	0.000	0.000	0.000	0.000
8	A	73	ILE	0	-0.046	-0.021	8.503	2.095	2.095	0.000	0.000	0.000	0.000
9	A	74	GLU	-1	-0.924	-0.958	10.823	-17.711	-17.711	0.000	0.000	0.000	0.000
10	A	75	LEU	0	-0.003	0.006	12.109	1.177	1.177	0.000	0.000	0.000	0.000
11	A	76	GLN	0	0.015	0.002	13.144	2.385	2.385	0.000	0.000	0.000	0.000
12	A	77	MET	0	-0.007	0.001	15.000	1.159	1.159	0.000	0.000	0.000	0.000
13	A	78	ALA	0	0.003	0.014	16.627	1.033	1.033	0.000	0.000	0.000	0.000
14	A	79	LEU	0	0.022	0.005	16.494	0.920	0.920	0.000	0.000	0.000	0.000
15	A	80	GLN	0	-0.024	-0.012	17.880	0.250	0.250	0.000	0.000	0.000	0.000
16	A	81	GLY	0	0.025	0.013	21.070	0.680	0.680	0.000	0.000	0.000	0.000
17	A	82	LEU	0	-0.002	0.002	22.257	0.622	0.622	0.000	0.000	0.000	0.000
18	A	83	ALA	0	-0.003	0.006	23.359	0.600	0.600	0.000	0.000	0.000	0.000
19	A	84	GLN	0	-0.064	-0.042	25.125	0.351	0.351	0.000	0.000	0.000	0.000
20	A	85	SER	0	-0.023	-0.011	26.906	0.556	0.556	0.000	0.000	0.000	0.000
21	A	86	ALA	0	-0.016	-0.025	28.682	0.086	0.086	0.000	0.000	0.000	0.000
22	A	87	TYR	0	-0.006	-0.030	28.218	0.053	0.053	0.000	0.000	0.000	0.000
23	A	88	LYS	1	0.860	0.971	27.754	9.901	9.901	0.000	0.000	0.000	0.000
24	A	89	THR	0	-0.038	-0.024	28.753	-0.080	-0.080	0.000	0.000	0.000	0.000
25	A	90	GLU	-1	-0.754	-0.833	29.583	-10.164	-10.164	0.000	0.000	0.000	0.000
26	A	91	ASP	-1	-0.904	-0.941	29.420	-10.462	-10.462	0.000	0.000	0.000	0.000
27	A	92	TRP	0	-0.044	-0.041	23.893	-0.427	-0.427	0.000	0.000	0.000	0.000
28	A	93	THR	0	-0.039	-0.015	23.572	-0.392	-0.392	0.000	0.000	0.000	0.000
29	A	94	LEU	0	0.036	-0.012	18.760	-0.363	-0.363	0.000	0.000	0.000	0.000
30	A	95	GLN	0	-0.013	-0.003	18.736	-1.042	-1.042	0.000	0.000	0.000	0.000
31	A	96	ASP	-1	-0.794	-0.905	19.171	-13.713	-13.713	0.000	0.000	0.000	0.000
32	A	97	THR	0	-0.028	-0.013	18.640	-0.367	-0.367	0.000	0.000	0.000	0.000
33	A	98	CYS	0	-0.076	-0.011	14.624	-1.228	-1.228	0.000	0.000	0.000	0.000
34	A	99	GLU	-1	-0.858	-0.978	8.845	-33.703	-33.703	0.000	0.000	0.000	0.000
35	A	100	GLU	-1	-0.966	-0.982	11.157	-25.107	-25.107	0.000	0.000	0.000	0.000
36	A	101	LEU	0	0.036	0.035	13.562	0.604	0.604	0.000	0.000	0.000	0.000
37	A	102	TRP	0	0.018	0.018	12.383	0.870	0.870	0.000	0.000	0.000	0.000
38	A	103	ASN	0	-0.083	-0.060	9.954	0.804	0.804	0.000	0.000	0.000	0.000
39	A	104	THR	0	-0.032	-0.015	13.826	0.200	0.200	0.000	0.000	0.000	0.000
40	A	105	GLU	-1	-0.847	-0.913	17.080	-13.979	-13.979	0.000	0.000	0.000	0.000
41	A	106	PRO	0	0.004	-0.010	19.943	0.186	0.186	0.000	0.000	0.000	0.000
42	A	107	THR	0	0.012	0.011	15.795	-0.373	-0.373	0.000	0.000	0.000	0.000
43	A	108	HIS	1	0.810	0.902	14.588	17.253	17.253	0.000	0.000	0.000	0.000
44	A	109	CYS	0	0.022	0.030	18.085	0.763	0.763	0.000	0.000	0.000	0.000
45	A	110	PHE	0	-0.035	-0.009	18.373	-0.824	-0.824	0.000	0.000	0.000	0.000
46	A	111	LYS	1	0.825	0.907	18.492	15.760	15.760	0.000	0.000	0.000	0.000
47	A	112	LYS	1	0.879	0.965	23.798	11.031	11.031	0.000	0.000	0.000	0.000
48	A	113	GLY	0	0.048	0.019	26.516	0.283	0.283	0.000	0.000	0.000	0.000
49	A	114	GLY	0	0.001	0.014	27.218	0.131	0.131	0.000	0.000	0.000	0.000
50	A	115	GLN	0	-0.011	0.000	27.977	0.355	0.355	0.000	0.000	0.000	0.000
51	A	116	THR	0	-0.021	-0.002	29.991	-0.296	-0.296	0.000	0.000	0.000	0.000
52	A	117	VAL	0	-0.021	-0.007	30.510	0.373	0.373	0.000	0.000	0.000	0.000
53	A	118	GLN	0	-0.002	-0.012	31.309	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	119	VAL	0	0.031	0.017	32.017	0.263	0.263	0.000	0.000	0.000	0.000
55	A	120	TYR	0	-0.050	-0.009	34.114	-0.110	-0.110	0.000	0.000	0.000	0.000
56	A	121	PHE	0	0.060	0.020	30.886	0.165	0.165	0.000	0.000	0.000	0.000
57	A	122	ASP	-1	-0.796	-0.908	36.535	-8.057	-8.057	0.000	0.000	0.000	0.000
58	A	123	GLY	0	-0.017	0.000	39.887	0.007	0.007	0.000	0.000	0.000	0.000
59	A	124	ASN	0	-0.104	-0.071	39.207	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	125	LYS	1	0.950	0.970	39.176	7.355	7.355	0.000	0.000	0.000	0.000
61	A	126	ASP	-1	-0.884	-0.929	37.667	-8.150	-8.150	0.000	0.000	0.000	0.000
62	A	127	ASN	0	-0.011	-0.023	33.545	-0.272	-0.272	0.000	0.000	0.000	0.000
63	A	128	CYS	0	-0.029	-0.002	34.050	-0.133	-0.133	0.000	0.000	0.000	0.000
64	A	129	MET	0	-0.015	0.021	26.016	-0.284	-0.284	0.000	0.000	0.000	0.000
65	A	130	THR	0	-0.028	-0.015	28.254	0.358	0.358	0.000	0.000	0.000	0.000
66	A	131	TYR	0	-0.046	-0.047	25.826	-0.307	-0.307	0.000	0.000	0.000	0.000
67	A	132	VAL	0	-0.010	-0.001	24.881	0.295	0.295	0.000	0.000	0.000	0.000
68	A	133	ALA	0	0.012	0.004	26.490	-0.170	-0.170	0.000	0.000	0.000	0.000
69	A	134	TRP	0	-0.037	-0.031	22.212	0.088	0.088	0.000	0.000	0.000	0.000
70	A	135	ASP	-1	-0.848	-0.938	27.975	-9.455	-9.455	0.000	0.000	0.000	0.000
71	A	136	SER	0	-0.042	-0.022	29.062	0.409	0.409	0.000	0.000	0.000	0.000
72	A	137	VAL	0	-0.035	-0.017	24.924	-0.543	-0.543	0.000	0.000	0.000	0.000
73	A	138	TYR	0	-0.063	-0.069	24.457	0.298	0.298	0.000	0.000	0.000	0.000
74	A	139	TYR	0	0.053	0.012	23.715	-0.729	-0.729	0.000	0.000	0.000	0.000
75	A	140	MET	0	-0.056	-0.001	22.363	0.027	0.027	0.000	0.000	0.000	0.000
76	A	141	THR	0	0.030	0.008	25.059	-0.166	-0.166	0.000	0.000	0.000	0.000
77	A	142	ASP	-1	-0.868	-0.929	26.208	-10.581	-10.581	0.000	0.000	0.000	0.000
78	A	143	ALA	0	-0.097	-0.053	26.691	-0.180	-0.180	0.000	0.000	0.000	0.000
79	A	144	GLY	0	-0.006	-0.026	25.141	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	145	THR	0	-0.042	-0.023	25.995	-0.159	-0.159	0.000	0.000	0.000	0.000
81	A	146	TRP	0	-0.058	-0.031	20.612	-0.223	-0.223	0.000	0.000	0.000	0.000
82	A	147	ASP	-1	-0.827	-0.898	27.459	-9.391	-9.391	0.000	0.000	0.000	0.000
83	A	148	LYS	1	0.762	0.875	28.362	9.159	9.159	0.000	0.000	0.000	0.000
84	A	149	THR	0	0.001	0.003	29.604	0.395	0.395	0.000	0.000	0.000	0.000
85	A	150	ALA	0	0.038	0.035	30.478	-0.351	-0.351	0.000	0.000	0.000	0.000
86	A	151	THR	0	-0.044	-0.007	28.536	-0.233	-0.233	0.000	0.000	0.000	0.000
87	A	152	CYS	0	-0.074	-0.027	30.808	0.258	0.258	0.000	0.000	0.000	0.000
88	A	153	VAL	0	0.038	0.015	32.255	-0.273	-0.273	0.000	0.000	0.000	0.000
89	A	154	SER	0	0.027	0.005	34.063	0.335	0.335	0.000	0.000	0.000	0.000
90	A	155	HIS	0	0.036	0.012	34.970	-0.242	-0.242	0.000	0.000	0.000	0.000
91	A	156	ARG	1	0.864	0.925	31.344	8.976	8.976	0.000	0.000	0.000	0.000
92	A	157	GLY	0	0.035	0.008	30.879	-0.230	-0.230	0.000	0.000	0.000	0.000
93	A	158	LEU	0	-0.029	-0.003	27.128	0.275	0.275	0.000	0.000	0.000	0.000
94	A	159	TYR	0	-0.001	-0.008	28.543	-0.246	-0.246	0.000	0.000	0.000	0.000
95	A	160	TYR	0	0.055	0.041	24.566	-0.052	-0.052	0.000	0.000	0.000	0.000
96	A	161	VAL	0	-0.001	0.003	30.114	-0.046	-0.046	0.000	0.000	0.000	0.000
97	A	162	LYS	1	0.966	0.983	24.314	11.318	11.318	0.000	0.000	0.000	0.000
98	A	163	GLU	-1	-0.901	-0.960	29.432	-9.733	-9.733	0.000	0.000	0.000	0.000
99	A	164	GLY	0	-0.005	-0.007	32.853	0.170	0.170	0.000	0.000	0.000	0.000
100	A	165	TYR	0	-0.024	-0.010	32.373	0.303	0.303	0.000	0.000	0.000	0.000
101	A	166	ASN	0	-0.009	0.002	31.821	-0.292	-0.292	0.000	0.000	0.000	0.000
102	A	167	THR	0	-0.026	-0.011	26.266	-0.040	-0.040	0.000	0.000	0.000	0.000
103	A	168	PHE	0	-0.008	-0.016	28.043	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	169	TYR	0	0.000	-0.007	22.999	-0.313	-0.313	0.000	0.000	0.000	0.000
105	A	170	ILE	0	0.011	-0.001	23.682	-0.447	-0.447	0.000	0.000	0.000	0.000
106	A	171	GLU	-1	-0.822	-0.890	26.221	-9.319	-9.319	0.000	0.000	0.000	0.000
107	A	172	PHE	0	0.057	0.006	28.871	-0.215	-0.215	0.000	0.000	0.000	0.000
108	A	173	LYS	1	0.963	0.990	31.229	8.485	8.485	0.000	0.000	0.000	0.000
109	A	174	SER	0	-0.052	-0.021	27.297	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	175	GLU	-1	-0.833	-0.919	26.186	-11.708	-11.708	0.000	0.000	0.000	0.000
111	A	176	CYS	0	-0.027	-0.001	29.004	0.077	0.077	0.000	0.000	0.000	0.000
112	A	177	GLU	-1	-1.008	-0.994	30.218	-9.339	-9.339	0.000	0.000	0.000	0.000
113	A	178	LYS	1	0.852	0.942	23.290	12.036	12.036	0.000	0.000	0.000	0.000
114	A	179	TYR	0	-0.035	-0.030	25.959	-0.274	-0.274	0.000	0.000	0.000	0.000
115	A	180	GLY	0	0.073	0.051	32.078	0.074	0.074	0.000	0.000	0.000	0.000
116	A	181	ASN	0	-0.038	-0.041	35.699	-0.131	-0.131	0.000	0.000	0.000	0.000
117	A	182	THR	0	-0.104	-0.051	37.823	0.211	0.211	0.000	0.000	0.000	0.000
118	A	183	GLY	0	-0.024	-0.003	37.147	0.143	0.143	0.000	0.000	0.000	0.000
119	A	184	THR	0	-0.020	-0.014	38.230	0.111	0.111	0.000	0.000	0.000	0.000
120	A	185	TRP	0	-0.032	-0.023	35.611	-0.146	-0.146	0.000	0.000	0.000	0.000
121	A	186	GLU	-1	-0.890	-0.933	37.919	-7.218	-7.218	0.000	0.000	0.000	0.000
122	A	187	VAL	0	0.011	0.020	34.771	-0.223	-0.223	0.000	0.000	0.000	0.000
123	A	188	HIS	0	-0.059	-0.039	36.402	0.215	0.215	0.000	0.000	0.000	0.000
124	A	189	PHE	0	0.014	-0.002	33.653	-0.319	-0.319	0.000	0.000	0.000	0.000
125	A	190	GLY	0	0.041	0.021	36.714	0.179	0.179	0.000	0.000	0.000	0.000
126	A	191	ASN	0	-0.053	-0.031	38.374	0.038	0.038	0.000	0.000	0.000	0.000
127	A	192	ASN	0	0.003	-0.002	40.733	0.129	0.129	0.000	0.000	0.000	0.000
128	A	193	VAL	0	0.014	0.013	40.302	-0.225	-0.225	0.000	0.000	0.000	0.000
129	A	194	ILE	0	-0.066	-0.034	36.883	0.125	0.125	0.000	0.000	0.000	0.000
130	A	195	ASP	-1	-0.853	-0.926	39.481	-7.150	-7.150	0.000	0.000	0.000	0.000
131	A	196	CYS	0	-0.076	-0.033	41.626	-0.077	-0.077	0.000	0.000	0.000	0.000
132	A	197	ASN	0	-0.056	-0.034	41.898	-0.065	-0.065	0.000	0.000	0.000	0.000
133	A	198	ASP	-1	-0.905	-0.940	41.676	-7.023	-7.023	0.000	0.000	0.000	0.000
134	A	199	SER	0	-0.026	-0.056	36.820	-0.234	-0.234	0.000	0.000	0.000	0.000
135	A	200	MET	0	-0.054	0.007	37.617	0.216	0.216	0.000	0.000	0.000	0.000
136	A	201	CYS	0	0.005	-0.037	34.952	-0.178	-0.178	0.000	0.000	0.000	0.000
137	A	202	SER	0	-0.008	0.030	33.989	0.303	0.303	0.000	0.000	0.000	0.000
138	A	203	THR	0	-0.005	-0.022	35.854	0.019	0.019	0.000	0.000	0.000	0.000
139	A	204	SER	0	-0.072	-0.038	32.712	0.188	0.188	0.000	0.000	0.000	0.000
140	A	205	ASP	-1	-0.811	-0.901	35.106	-8.246	-8.246	0.000	0.000	0.000	0.000
141	A	206	ASP	-1	-0.847	-0.936	33.506	-9.203	-9.203	0.000	0.000	0.000	0.000
142	A	207	THR	0	-0.064	-0.006	34.704	-0.055	-0.055	0.000	0.000	0.000	0.000
143	A	208	VAL	0	-0.037	-0.023	33.251	-0.257	-0.257	0.000	0.000	0.000	0.000
144	A	209	SER	0	-0.034	-0.021	33.515	0.362	0.362	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:66:LYS)