FMO DATABASE

FMODB ID: YY9K2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1329695.433511
FMO2-HF: Nuclear repulsion	1269623.088605
FMO2-HF: Total energy	-60072.344905
FMO2-MP2: Total energy	-60240.395002

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.
-65.609	-61.657	0.113	-1.73	-2.334	0.003

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 : 1.030 / q_NPA : 1.009

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	0.835	0.901	3.120	32.796	35.465	0.042	-1.261	-1.450	0.003
4	A	69	ALA	0	0.000	-0.001	3.027	1.436	2.568	0.072	-0.452	-0.751	0.000
5	A	70	HIS	0	0.025	0.021	4.596	2.565	2.716	-0.001	-0.017	-0.133	0.000
6	A	71	LYS	1	0.834	0.906	7.208	24.748	24.748	0.000	0.000	0.000	0.000
7	A	72	ALA	0	0.059	0.042	7.875	2.123	2.123	0.000	0.000	0.000	0.000
8	A	73	ILE	0	-0.018	-0.009	9.339	1.975	1.975	0.000	0.000	0.000	0.000
9	A	74	GLU	-1	-0.795	-0.878	11.311	-18.301	-18.301	0.000	0.000	0.000	0.000
10	A	75	LEU	0	0.027	0.021	12.576	1.169	1.169	0.000	0.000	0.000	0.000
11	A	76	GLN	0	-0.008	-0.003	13.709	2.006	2.006	0.000	0.000	0.000	0.000
12	A	77	MET	0	0.000	-0.001	15.513	1.132	1.132	0.000	0.000	0.000	0.000
13	A	78	ALA	0	0.017	0.023	17.166	0.973	0.973	0.000	0.000	0.000	0.000
14	A	79	LEU	0	0.006	0.002	16.955	0.825	0.825	0.000	0.000	0.000	0.000
15	A	80	GLN	0	-0.053	-0.037	18.002	0.063	0.063	0.000	0.000	0.000	0.000
16	A	81	GLY	0	0.037	0.028	21.577	0.620	0.620	0.000	0.000	0.000	0.000
17	A	82	LEU	0	0.009	0.005	22.443	0.621	0.621	0.000	0.000	0.000	0.000
18	A	83	ALA	0	0.006	0.009	23.915	0.551	0.551	0.000	0.000	0.000	0.000
19	A	84	GLN	0	-0.038	-0.020	25.688	0.362	0.362	0.000	0.000	0.000	0.000
20	A	85	SER	0	-0.014	-0.014	27.304	0.583	0.583	0.000	0.000	0.000	0.000
21	A	86	ALA	0	0.009	0.002	29.179	0.130	0.130	0.000	0.000	0.000	0.000
22	A	87	TYR	0	0.010	-0.024	28.285	0.031	0.031	0.000	0.000	0.000	0.000
23	A	88	LYS	1	0.797	0.921	28.110	9.627	9.627	0.000	0.000	0.000	0.000
24	A	89	THR	0	-0.037	-0.024	29.131	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	90	GLU	-1	-0.730	-0.803	29.667	-9.844	-9.844	0.000	0.000	0.000	0.000
26	A	91	ASP	-1	-0.908	-0.949	29.564	-10.098	-10.098	0.000	0.000	0.000	0.000
27	A	92	TRP	0	-0.038	-0.024	23.943	-0.339	-0.339	0.000	0.000	0.000	0.000
28	A	93	THR	0	-0.035	-0.040	23.942	-0.316	-0.316	0.000	0.000	0.000	0.000
29	A	94	LEU	0	0.022	-0.005	19.174	-0.327	-0.327	0.000	0.000	0.000	0.000
30	A	95	GLN	0	-0.025	-0.003	18.830	-0.956	-0.956	0.000	0.000	0.000	0.000
31	A	96	ASP	-1	-0.784	-0.874	19.400	-13.351	-13.351	0.000	0.000	0.000	0.000
32	A	97	THR	0	-0.009	-0.019	19.128	-0.105	-0.105	0.000	0.000	0.000	0.000
33	A	98	CYS	0	-0.067	-0.004	15.022	-1.060	-1.060	0.000	0.000	0.000	0.000
34	A	99	GLU	-1	-0.803	-0.929	8.754	-30.946	-30.946	0.000	0.000	0.000	0.000
35	A	100	GLU	-1	-0.834	-0.911	10.616	-26.610	-26.610	0.000	0.000	0.000	0.000
36	A	101	LEU	0	0.014	0.024	13.674	0.645	0.645	0.000	0.000	0.000	0.000
37	A	102	TRP	0	-0.043	-0.017	12.847	0.756	0.756	0.000	0.000	0.000	0.000
38	A	103	ASN	0	-0.078	-0.075	10.326	0.380	0.380	0.000	0.000	0.000	0.000
39	A	104	THR	0	-0.020	0.001	14.046	0.309	0.309	0.000	0.000	0.000	0.000
40	A	105	GLU	-1	-0.810	-0.889	17.369	-13.979	-13.979	0.000	0.000	0.000	0.000
41	A	106	PRO	0	0.000	0.006	20.277	0.229	0.229	0.000	0.000	0.000	0.000
42	A	107	THR	0	-0.012	-0.017	16.126	-0.295	-0.295	0.000	0.000	0.000	0.000
43	A	108	HIS	1	0.792	0.880	14.776	16.952	16.952	0.000	0.000	0.000	0.000
44	A	109	CYS	0	0.016	0.028	18.078	0.648	0.648	0.000	0.000	0.000	0.000
45	A	110	PHE	0	-0.030	-0.009	18.349	-0.698	-0.698	0.000	0.000	0.000	0.000
46	A	111	LYS	1	0.819	0.898	18.704	15.175	15.175	0.000	0.000	0.000	0.000
47	A	112	LYS	1	0.824	0.911	23.892	10.750	10.750	0.000	0.000	0.000	0.000
48	A	113	GLY	0	0.037	0.023	26.711	0.283	0.283	0.000	0.000	0.000	0.000
49	A	114	GLY	0	0.013	0.008	27.182	0.032	0.032	0.000	0.000	0.000	0.000
50	A	115	GLN	0	-0.058	-0.036	27.944	0.276	0.276	0.000	0.000	0.000	0.000
51	A	116	THR	0	0.003	-0.012	30.492	-0.223	-0.223	0.000	0.000	0.000	0.000
52	A	117	VAL	0	-0.015	0.007	30.772	0.368	0.368	0.000	0.000	0.000	0.000
53	A	118	GLN	0	0.010	0.010	31.394	-0.104	-0.104	0.000	0.000	0.000	0.000
54	A	119	VAL	0	0.005	-0.009	32.271	0.190	0.190	0.000	0.000	0.000	0.000
55	A	120	TYR	0	-0.020	0.003	34.085	-0.098	-0.098	0.000	0.000	0.000	0.000
56	A	121	PHE	0	0.071	0.015	31.288	0.087	0.087	0.000	0.000	0.000	0.000
57	A	122	ASP	-1	-0.729	-0.840	36.646	-7.952	-7.952	0.000	0.000	0.000	0.000
58	A	123	GLY	0	-0.030	-0.005	39.924	0.012	0.012	0.000	0.000	0.000	0.000
59	A	124	ASN	0	-0.110	-0.078	39.536	0.002	0.002	0.000	0.000	0.000	0.000
60	A	125	LYS	1	0.816	0.897	39.942	7.487	7.487	0.000	0.000	0.000	0.000
61	A	126	ASP	-1	-0.839	-0.904	37.917	-7.987	-7.987	0.000	0.000	0.000	0.000
62	A	127	ASN	0	-0.085	-0.057	34.059	-0.222	-0.222	0.000	0.000	0.000	0.000
63	A	128	CYS	0	-0.027	-0.005	33.896	-0.087	-0.087	0.000	0.000	0.000	0.000
64	A	129	MET	0	-0.012	0.027	26.540	-0.231	-0.231	0.000	0.000	0.000	0.000
65	A	130	THR	0	-0.043	-0.037	29.074	0.395	0.395	0.000	0.000	0.000	0.000
66	A	131	TYR	0	-0.052	-0.057	25.835	-0.325	-0.325	0.000	0.000	0.000	0.000
67	A	132	VAL	0	-0.025	-0.007	25.060	0.275	0.275	0.000	0.000	0.000	0.000
68	A	133	ALA	0	0.022	0.032	26.539	-0.178	-0.178	0.000	0.000	0.000	0.000
69	A	134	TRP	0	-0.017	-0.026	22.327	-0.108	-0.108	0.000	0.000	0.000	0.000
70	A	135	ASP	-1	-0.752	-0.865	28.278	-9.109	-9.109	0.000	0.000	0.000	0.000
71	A	136	SER	0	-0.038	-0.007	29.407	0.386	0.386	0.000	0.000	0.000	0.000
72	A	137	VAL	0	-0.021	-0.004	24.977	-0.522	-0.522	0.000	0.000	0.000	0.000
73	A	138	TYR	0	-0.034	-0.059	24.932	0.323	0.323	0.000	0.000	0.000	0.000
74	A	139	TYR	0	-0.041	-0.054	24.092	-0.672	-0.672	0.000	0.000	0.000	0.000
75	A	140	MET	0	-0.024	-0.003	22.702	-0.045	-0.045	0.000	0.000	0.000	0.000
76	A	141	THR	0	-0.003	-0.015	25.085	-0.113	-0.113	0.000	0.000	0.000	0.000
77	A	142	ASP	-1	-0.885	-0.934	26.544	-10.749	-10.749	0.000	0.000	0.000	0.000
78	A	143	ALA	0	-0.087	-0.044	27.754	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	144	GLY	0	-0.028	-0.013	25.864	0.014	0.014	0.000	0.000	0.000	0.000
80	A	145	THR	0	-0.073	-0.025	26.766	-0.142	-0.142	0.000	0.000	0.000	0.000
81	A	146	TRP	0	-0.049	-0.030	20.856	-0.392	-0.392	0.000	0.000	0.000	0.000
82	A	147	ASP	-1	-0.742	-0.834	27.631	-9.381	-9.381	0.000	0.000	0.000	0.000
83	A	148	LYS	1	0.737	0.844	28.462	8.961	8.961	0.000	0.000	0.000	0.000
84	A	149	THR	0	-0.003	0.006	30.117	0.332	0.332	0.000	0.000	0.000	0.000
85	A	150	ALA	0	0.031	0.029	30.569	-0.355	-0.355	0.000	0.000	0.000	0.000
86	A	151	THR	0	-0.059	-0.010	28.925	-0.253	-0.253	0.000	0.000	0.000	0.000
87	A	152	CYS	0	-0.050	-0.022	31.071	0.268	0.268	0.000	0.000	0.000	0.000
88	A	153	VAL	0	0.011	-0.001	32.397	-0.286	-0.286	0.000	0.000	0.000	0.000
89	A	154	SER	0	-0.009	-0.024	34.279	0.312	0.312	0.000	0.000	0.000	0.000
90	A	155	HIS	0	0.044	0.019	35.378	-0.226	-0.226	0.000	0.000	0.000	0.000
91	A	156	ARG	1	0.833	0.890	31.616	8.861	8.861	0.000	0.000	0.000	0.000
92	A	157	GLY	0	0.024	-0.008	31.462	-0.219	-0.219	0.000	0.000	0.000	0.000
93	A	158	LEU	0	-0.012	0.025	27.119	0.303	0.303	0.000	0.000	0.000	0.000
94	A	159	TYR	0	0.008	-0.019	29.036	-0.228	-0.228	0.000	0.000	0.000	0.000
95	A	160	TYR	0	0.044	0.027	24.475	0.056	0.056	0.000	0.000	0.000	0.000
96	A	161	VAL	0	0.012	0.003	30.314	0.035	0.035	0.000	0.000	0.000	0.000
97	A	162	LYS	1	0.845	0.917	25.840	10.524	10.524	0.000	0.000	0.000	0.000
98	A	163	GLU	-1	-0.754	-0.887	29.527	-9.868	-9.868	0.000	0.000	0.000	0.000
99	A	164	GLY	0	-0.013	0.000	32.969	0.218	0.218	0.000	0.000	0.000	0.000
100	A	165	TYR	0	-0.041	-0.026	32.488	0.294	0.294	0.000	0.000	0.000	0.000
101	A	166	ASN	0	-0.002	-0.007	31.883	-0.256	-0.256	0.000	0.000	0.000	0.000
102	A	167	THR	0	-0.023	0.000	26.320	-0.074	-0.074	0.000	0.000	0.000	0.000
103	A	168	PHE	0	-0.011	-0.024	28.329	-0.078	-0.078	0.000	0.000	0.000	0.000
104	A	169	TYR	0	-0.022	-0.031	23.595	-0.365	-0.365	0.000	0.000	0.000	0.000
105	A	170	ILE	0	-0.004	0.009	24.209	-0.422	-0.422	0.000	0.000	0.000	0.000
106	A	171	GLU	-1	-0.786	-0.848	26.704	-9.133	-9.133	0.000	0.000	0.000	0.000
107	A	172	PHE	0	0.047	0.014	29.444	-0.181	-0.181	0.000	0.000	0.000	0.000
108	A	173	LYS	1	0.836	0.922	31.626	8.889	8.889	0.000	0.000	0.000	0.000
109	A	174	SER	0	-0.051	-0.046	27.978	-0.087	-0.087	0.000	0.000	0.000	0.000
110	A	175	GLU	-1	-0.765	-0.817	26.673	-11.577	-11.577	0.000	0.000	0.000	0.000
111	A	176	CYS	0	0.010	0.021	29.495	0.065	0.065	0.000	0.000	0.000	0.000
112	A	177	GLU	-1	-0.904	-0.935	30.660	-8.981	-8.981	0.000	0.000	0.000	0.000
113	A	178	LYS	1	0.792	0.897	24.452	11.489	11.489	0.000	0.000	0.000	0.000
114	A	179	TYR	0	-0.049	-0.058	26.527	-0.225	-0.225	0.000	0.000	0.000	0.000
115	A	180	GLY	0	0.063	0.036	32.424	0.152	0.152	0.000	0.000	0.000	0.000
116	A	181	ASN	0	-0.062	-0.031	35.807	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	182	THR	0	-0.097	-0.075	38.019	0.178	0.178	0.000	0.000	0.000	0.000
118	A	183	GLY	0	-0.018	-0.001	37.252	0.137	0.137	0.000	0.000	0.000	0.000
119	A	184	THR	0	-0.030	-0.029	38.338	0.101	0.101	0.000	0.000	0.000	0.000
120	A	185	TRP	0	-0.020	-0.032	35.949	-0.102	-0.102	0.000	0.000	0.000	0.000
121	A	186	GLU	-1	-0.806	-0.873	37.931	-7.229	-7.229	0.000	0.000	0.000	0.000
122	A	187	VAL	0	-0.006	0.012	34.754	-0.147	-0.147	0.000	0.000	0.000	0.000
123	A	188	HIS	0	-0.022	-0.032	36.276	0.230	0.230	0.000	0.000	0.000	0.000
124	A	189	PHE	0	-0.004	-0.014	33.089	-0.312	-0.312	0.000	0.000	0.000	0.000
125	A	190	GLY	0	0.040	0.019	36.599	0.213	0.213	0.000	0.000	0.000	0.000
126	A	191	ASN	0	-0.058	-0.024	38.414	0.031	0.031	0.000	0.000	0.000	0.000
127	A	192	ASN	0	-0.022	-0.015	40.791	0.157	0.157	0.000	0.000	0.000	0.000
128	A	193	VAL	0	0.036	0.024	40.330	-0.214	-0.214	0.000	0.000	0.000	0.000
129	A	194	ILE	0	-0.050	-0.028	37.176	0.080	0.080	0.000	0.000	0.000	0.000
130	A	195	ASP	-1	-0.842	-0.915	39.645	-7.078	-7.078	0.000	0.000	0.000	0.000
131	A	196	CYS	0	-0.104	-0.049	41.822	-0.099	-0.099	0.000	0.000	0.000	0.000
132	A	197	ASN	0	-0.058	-0.034	42.526	0.040	0.040	0.000	0.000	0.000	0.000
133	A	198	ASP	-1	-0.859	-0.932	41.777	-6.961	-6.961	0.000	0.000	0.000	0.000
134	A	199	SER	0	-0.020	-0.032	36.878	-0.210	-0.210	0.000	0.000	0.000	0.000
135	A	200	MET	0	-0.039	0.009	38.199	0.186	0.186	0.000	0.000	0.000	0.000
136	A	201	CYS	0	-0.029	-0.024	35.569	-0.188	-0.188	0.000	0.000	0.000	0.000
137	A	202	SER	0	-0.009	-0.014	34.194	0.239	0.239	0.000	0.000	0.000	0.000
138	A	203	THR	0	-0.013	-0.020	36.191	0.084	0.084	0.000	0.000	0.000	0.000
139	A	204	SER	0	-0.063	-0.038	33.576	0.183	0.183	0.000	0.000	0.000	0.000
140	A	205	ASP	-1	-0.803	-0.877	35.102	-8.122	-8.122	0.000	0.000	0.000	0.000
141	A	206	ASP	-1	-0.831	-0.920	33.192	-9.173	-9.173	0.000	0.000	0.000	0.000
142	A	207	THR	0	-0.061	-0.036	34.772	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	208	VAL	0	-0.048	-0.020	33.211	-0.224	-0.224	0.000	0.000	0.000	0.000
144	A	209	SER	0	-0.018	-0.010	32.857	0.353	0.353	0.000	0.000	0.000	0.000

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