FMO DATABASE

FMODB ID: 53RLZ

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	OptHSide
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	-1328581.259385
FMO2-HF: Nuclear repulsion	1268509.324853
FMO2-HF: Total energy	-60071.934532
FMO2-MP2: Total energy	-60240.007367

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.
-65.94	-60.373	1.002	-2.551	-4.018	0.005

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 : 1.023 / q_NPA : 1.005

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	0.854	0.917	2.315	33.958	37.920	0.704	-1.998	-2.668	0.008
4	A	69	ALA	0	-0.013	-0.004	2.648	1.210	2.564	0.296	-0.500	-1.150	-0.003
5	A	70	HIS	0	0.045	0.025	4.134	2.691	2.942	0.002	-0.053	-0.200	0.000
6	A	71	LYS	1	0.865	0.925	6.618	25.654	25.654	0.000	0.000	0.000	0.000
7	A	72	ALA	0	0.049	0.027	7.410	2.398	2.398	0.000	0.000	0.000	0.000
8	A	73	ILE	0	-0.023	-0.011	8.796	2.086	2.086	0.000	0.000	0.000	0.000
9	A	74	GLU	-1	-0.822	-0.895	10.965	-18.318	-18.318	0.000	0.000	0.000	0.000
10	A	75	LEU	0	0.022	0.019	12.256	1.152	1.152	0.000	0.000	0.000	0.000
11	A	76	GLN	0	0.005	-0.001	13.273	2.079	2.079	0.000	0.000	0.000	0.000
12	A	77	MET	0	0.000	0.003	15.112	1.151	1.151	0.000	0.000	0.000	0.000
13	A	78	ALA	0	0.012	0.016	16.765	1.011	1.011	0.000	0.000	0.000	0.000
14	A	79	LEU	0	0.018	0.006	16.602	0.887	0.887	0.000	0.000	0.000	0.000
15	A	80	GLN	0	-0.048	-0.022	17.996	0.137	0.137	0.000	0.000	0.000	0.000
16	A	81	GLY	0	0.037	0.020	21.197	0.648	0.648	0.000	0.000	0.000	0.000
17	A	82	LEU	0	0.002	0.001	22.389	0.620	0.620	0.000	0.000	0.000	0.000
18	A	83	ALA	0	-0.004	0.007	23.482	0.585	0.585	0.000	0.000	0.000	0.000
19	A	84	GLN	0	-0.054	-0.032	25.239	0.398	0.398	0.000	0.000	0.000	0.000
20	A	85	SER	0	-0.010	-0.007	27.004	0.563	0.563	0.000	0.000	0.000	0.000
21	A	86	ALA	0	0.000	-0.004	28.816	0.094	0.094	0.000	0.000	0.000	0.000
22	A	87	TYR	0	0.018	-0.025	28.325	0.044	0.044	0.000	0.000	0.000	0.000
23	A	88	LYS	1	0.803	0.928	27.864	9.808	9.808	0.000	0.000	0.000	0.000
24	A	89	THR	0	-0.031	-0.026	28.872	-0.089	-0.089	0.000	0.000	0.000	0.000
25	A	90	GLU	-1	-0.756	-0.822	29.643	-10.016	-10.016	0.000	0.000	0.000	0.000
26	A	91	ASP	-1	-0.913	-0.947	29.620	-10.224	-10.224	0.000	0.000	0.000	0.000
27	A	92	TRP	0	-0.034	-0.028	23.985	-0.397	-0.397	0.000	0.000	0.000	0.000
28	A	93	THR	0	-0.040	-0.040	23.899	-0.348	-0.348	0.000	0.000	0.000	0.000
29	A	94	LEU	0	0.035	-0.011	19.173	-0.361	-0.361	0.000	0.000	0.000	0.000
30	A	95	GLN	0	-0.016	-0.002	19.073	-0.898	-0.898	0.000	0.000	0.000	0.000
31	A	96	ASP	-1	-0.793	-0.881	19.343	-13.465	-13.465	0.000	0.000	0.000	0.000
32	A	97	THR	0	-0.013	-0.007	18.892	-0.311	-0.311	0.000	0.000	0.000	0.000
33	A	98	CYS	0	-0.084	-0.014	14.978	-1.173	-1.173	0.000	0.000	0.000	0.000
34	A	99	GLU	-1	-0.791	-0.929	8.681	-32.695	-32.695	0.000	0.000	0.000	0.000
35	A	100	GLU	-1	-0.885	-0.941	10.326	-26.837	-26.837	0.000	0.000	0.000	0.000
36	A	101	LEU	0	0.041	0.034	13.710	0.488	0.488	0.000	0.000	0.000	0.000
37	A	102	TRP	0	0.016	0.021	12.554	0.790	0.790	0.000	0.000	0.000	0.000
38	A	103	ASN	0	-0.110	-0.085	10.243	0.332	0.332	0.000	0.000	0.000	0.000
39	A	104	THR	0	-0.039	-0.013	13.831	0.180	0.180	0.000	0.000	0.000	0.000
40	A	105	GLU	-1	-0.838	-0.901	17.092	-14.112	-14.112	0.000	0.000	0.000	0.000
41	A	106	PRO	0	0.013	-0.003	19.961	0.244	0.244	0.000	0.000	0.000	0.000
42	A	107	THR	0	-0.006	-0.011	15.644	-0.342	-0.342	0.000	0.000	0.000	0.000
43	A	108	HIS	1	0.802	0.896	14.675	17.146	17.146	0.000	0.000	0.000	0.000
44	A	109	CYS	0	0.014	0.024	18.081	0.712	0.712	0.000	0.000	0.000	0.000
45	A	110	PHE	0	-0.023	-0.007	18.313	-0.814	-0.814	0.000	0.000	0.000	0.000
46	A	111	LYS	1	0.811	0.905	18.182	15.631	15.631	0.000	0.000	0.000	0.000
47	A	112	LYS	1	0.835	0.926	23.780	10.919	10.919	0.000	0.000	0.000	0.000
48	A	113	GLY	0	0.051	0.021	26.498	0.274	0.274	0.000	0.000	0.000	0.000
49	A	114	GLY	0	0.004	0.012	27.221	0.118	0.118	0.000	0.000	0.000	0.000
50	A	115	GLN	0	-0.020	-0.008	27.972	0.306	0.306	0.000	0.000	0.000	0.000
51	A	116	THR	0	-0.009	-0.001	29.999	-0.302	-0.302	0.000	0.000	0.000	0.000
52	A	117	VAL	0	-0.013	-0.001	30.524	0.371	0.371	0.000	0.000	0.000	0.000
53	A	118	GLN	0	0.006	0.006	31.332	-0.101	-0.101	0.000	0.000	0.000	0.000
54	A	119	VAL	0	0.024	0.008	32.065	0.253	0.253	0.000	0.000	0.000	0.000
55	A	120	TYR	0	-0.035	-0.019	34.151	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	121	PHE	0	0.063	0.025	31.124	0.148	0.148	0.000	0.000	0.000	0.000
57	A	122	ASP	-1	-0.798	-0.903	36.581	-7.993	-7.993	0.000	0.000	0.000	0.000
58	A	123	GLY	0	-0.023	-0.004	39.936	0.008	0.008	0.000	0.000	0.000	0.000
59	A	124	ASN	0	-0.118	-0.085	39.513	0.024	0.024	0.000	0.000	0.000	0.000
60	A	125	LYS	1	0.860	0.932	39.217	7.391	7.391	0.000	0.000	0.000	0.000
61	A	126	ASP	-1	-0.863	-0.915	37.727	-8.082	-8.082	0.000	0.000	0.000	0.000
62	A	127	ASN	0	-0.029	-0.025	33.447	-0.245	-0.245	0.000	0.000	0.000	0.000
63	A	128	CYS	0	-0.014	-0.001	33.461	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	129	MET	0	-0.031	0.018	26.146	-0.255	-0.255	0.000	0.000	0.000	0.000
65	A	130	THR	0	-0.039	-0.024	28.408	0.357	0.357	0.000	0.000	0.000	0.000
66	A	131	TYR	0	-0.041	-0.054	25.706	-0.311	-0.311	0.000	0.000	0.000	0.000
67	A	132	VAL	0	-0.012	-0.001	24.915	0.294	0.294	0.000	0.000	0.000	0.000
68	A	133	ALA	0	0.009	0.006	26.503	-0.174	-0.174	0.000	0.000	0.000	0.000
69	A	134	TRP	0	-0.037	-0.029	22.103	0.101	0.101	0.000	0.000	0.000	0.000
70	A	135	ASP	-1	-0.777	-0.870	27.973	-9.243	-9.243	0.000	0.000	0.000	0.000
71	A	136	SER	0	-0.046	-0.014	29.069	0.357	0.357	0.000	0.000	0.000	0.000
72	A	137	VAL	0	-0.041	-0.022	24.859	-0.540	-0.540	0.000	0.000	0.000	0.000
73	A	138	TYR	0	-0.049	-0.068	24.524	0.265	0.265	0.000	0.000	0.000	0.000
74	A	139	TYR	0	-0.005	-0.030	23.700	-0.726	-0.726	0.000	0.000	0.000	0.000
75	A	140	MET	0	-0.044	-0.013	22.350	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	141	THR	0	0.034	0.006	25.138	-0.174	-0.174	0.000	0.000	0.000	0.000
77	A	142	ASP	-1	-0.881	-0.936	26.371	-10.731	-10.731	0.000	0.000	0.000	0.000
78	A	143	ALA	0	-0.101	-0.055	26.848	-0.177	-0.177	0.000	0.000	0.000	0.000
79	A	144	GLY	0	-0.025	-0.017	25.298	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	145	THR	0	-0.050	-0.014	26.144	-0.142	-0.142	0.000	0.000	0.000	0.000
81	A	146	TRP	0	-0.062	-0.036	20.649	-0.247	-0.247	0.000	0.000	0.000	0.000
82	A	147	ASP	-1	-0.767	-0.851	27.615	-9.444	-9.444	0.000	0.000	0.000	0.000
83	A	148	LYS	1	0.755	0.867	28.344	9.019	9.019	0.000	0.000	0.000	0.000
84	A	149	THR	0	-0.005	-0.001	29.571	0.394	0.394	0.000	0.000	0.000	0.000
85	A	150	ALA	0	0.045	0.037	30.470	-0.333	-0.333	0.000	0.000	0.000	0.000
86	A	151	THR	0	-0.050	-0.014	28.658	-0.243	-0.243	0.000	0.000	0.000	0.000
87	A	152	CYS	0	-0.094	-0.058	30.813	0.241	0.241	0.000	0.000	0.000	0.000
88	A	153	VAL	0	0.020	0.002	32.252	-0.264	-0.264	0.000	0.000	0.000	0.000
89	A	154	SER	0	0.031	0.011	34.087	0.318	0.318	0.000	0.000	0.000	0.000
90	A	155	HIS	0	0.030	0.002	34.999	-0.240	-0.240	0.000	0.000	0.000	0.000
91	A	156	ARG	1	0.851	0.892	31.189	9.009	9.009	0.000	0.000	0.000	0.000
92	A	157	GLY	0	0.038	0.008	30.913	-0.240	-0.240	0.000	0.000	0.000	0.000
93	A	158	LEU	0	-0.031	-0.003	27.097	0.285	0.285	0.000	0.000	0.000	0.000
94	A	159	TYR	0	-0.007	-0.013	28.567	-0.262	-0.262	0.000	0.000	0.000	0.000
95	A	160	TYR	0	0.041	0.034	24.035	0.098	0.098	0.000	0.000	0.000	0.000
96	A	161	VAL	0	-0.002	0.004	30.123	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	162	LYS	1	0.889	0.934	25.404	10.662	10.662	0.000	0.000	0.000	0.000
98	A	163	GLU	-1	-0.800	-0.910	29.282	-9.938	-9.938	0.000	0.000	0.000	0.000
99	A	164	GLY	0	-0.018	-0.011	32.854	0.159	0.159	0.000	0.000	0.000	0.000
100	A	165	TYR	0	-0.019	-0.005	32.362	0.307	0.307	0.000	0.000	0.000	0.000
101	A	166	ASN	0	-0.011	0.002	31.834	-0.257	-0.257	0.000	0.000	0.000	0.000
102	A	167	THR	0	-0.020	-0.004	26.240	-0.066	-0.066	0.000	0.000	0.000	0.000
103	A	168	PHE	0	-0.008	-0.013	28.069	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	169	TYR	0	0.002	-0.014	23.048	-0.358	-0.358	0.000	0.000	0.000	0.000
105	A	170	ILE	0	0.005	-0.002	23.712	-0.434	-0.434	0.000	0.000	0.000	0.000
106	A	171	GLU	-1	-0.799	-0.850	26.254	-9.237	-9.237	0.000	0.000	0.000	0.000
107	A	172	PHE	0	0.047	0.004	28.915	-0.236	-0.236	0.000	0.000	0.000	0.000
108	A	173	LYS	1	0.868	0.929	31.271	8.810	8.810	0.000	0.000	0.000	0.000
109	A	174	SER	0	-0.050	-0.028	27.541	-0.098	-0.098	0.000	0.000	0.000	0.000
110	A	175	GLU	-1	-0.756	-0.835	26.186	-11.696	-11.696	0.000	0.000	0.000	0.000
111	A	176	CYS	0	0.000	0.014	29.054	0.079	0.079	0.000	0.000	0.000	0.000
112	A	177	GLU	-1	-0.923	-0.933	30.510	-9.156	-9.156	0.000	0.000	0.000	0.000
113	A	178	LYS	1	0.778	0.890	23.842	11.815	11.815	0.000	0.000	0.000	0.000
114	A	179	TYR	0	-0.046	-0.058	26.254	-0.221	-0.221	0.000	0.000	0.000	0.000
115	A	180	GLY	0	0.056	0.042	32.133	0.081	0.081	0.000	0.000	0.000	0.000
116	A	181	ASN	0	-0.036	-0.032	35.754	-0.096	-0.096	0.000	0.000	0.000	0.000
117	A	182	THR	0	-0.094	-0.057	37.884	0.199	0.199	0.000	0.000	0.000	0.000
118	A	183	GLY	0	-0.017	-0.003	37.204	0.142	0.142	0.000	0.000	0.000	0.000
119	A	184	THR	0	-0.034	-0.021	38.285	0.118	0.118	0.000	0.000	0.000	0.000
120	A	185	TRP	0	-0.008	-0.015	35.687	-0.151	-0.151	0.000	0.000	0.000	0.000
121	A	186	GLU	-1	-0.824	-0.881	37.963	-7.253	-7.253	0.000	0.000	0.000	0.000
122	A	187	VAL	0	0.014	0.016	34.734	-0.214	-0.214	0.000	0.000	0.000	0.000
123	A	188	HIS	0	-0.033	-0.033	36.424	0.210	0.210	0.000	0.000	0.000	0.000
124	A	189	PHE	0	0.010	-0.007	33.534	-0.306	-0.306	0.000	0.000	0.000	0.000
125	A	190	GLY	0	0.036	0.022	36.714	0.181	0.181	0.000	0.000	0.000	0.000
126	A	191	ASN	0	-0.051	-0.029	38.385	0.040	0.040	0.000	0.000	0.000	0.000
127	A	192	ASN	0	-0.012	-0.011	40.738	0.151	0.151	0.000	0.000	0.000	0.000
128	A	193	VAL	0	0.018	0.015	40.321	-0.218	-0.218	0.000	0.000	0.000	0.000
129	A	194	ILE	0	-0.054	-0.028	36.956	0.119	0.119	0.000	0.000	0.000	0.000
130	A	195	ASP	-1	-0.855	-0.920	39.510	-7.110	-7.110	0.000	0.000	0.000	0.000
131	A	196	CYS	0	-0.092	-0.044	41.655	-0.053	-0.053	0.000	0.000	0.000	0.000
132	A	197	ASN	0	-0.052	-0.030	41.926	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	198	ASP	-1	-0.888	-0.945	41.701	-6.994	-6.994	0.000	0.000	0.000	0.000
134	A	199	SER	0	-0.019	-0.041	36.917	-0.233	-0.233	0.000	0.000	0.000	0.000
135	A	200	MET	0	-0.056	-0.001	37.663	0.212	0.212	0.000	0.000	0.000	0.000
136	A	201	CYS	0	0.008	-0.007	35.156	-0.191	-0.191	0.000	0.000	0.000	0.000
137	A	202	SER	0	-0.034	-0.015	33.863	0.264	0.264	0.000	0.000	0.000	0.000
138	A	203	THR	0	0.000	-0.017	35.851	0.071	0.071	0.000	0.000	0.000	0.000
139	A	204	SER	0	-0.083	-0.050	33.097	0.149	0.149	0.000	0.000	0.000	0.000
140	A	205	ASP	-1	-0.801	-0.876	35.056	-8.132	-8.132	0.000	0.000	0.000	0.000
141	A	206	ASP	-1	-0.832	-0.924	33.197	-9.211	-9.211	0.000	0.000	0.000	0.000
142	A	207	THR	0	-0.077	-0.033	34.737	-0.055	-0.055	0.000	0.000	0.000	0.000
143	A	208	VAL	0	-0.038	-0.014	33.142	-0.249	-0.249	0.000	0.000	0.000	0.000
144	A	209	SER	0	-0.017	-0.011	33.066	0.389	0.389	0.000	0.000	0.000	0.000

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