FMO DATABASE

FMODB ID: 1JGVZ

Calculation Name: 1QQH-A-Xray310

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: 2021-09-06

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:

Apendix: None

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	144
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1328017.395534
FMO2-HF: Nuclear repulsion	1267947.468679
FMO2-HF: Total energy	-60069.926855
FMO2-MP2: Total energy	-60238.012987

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.
-60.809	-56.766	1.386	-1.733	-3.693	-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 : 1.000 / q_NPA : 0.977

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	0.970	0.979	2.304	44.962	47.421	0.974	-1.160	-2.272	0.000
4	A	69	ALA	0	-0.001	0.001	2.501	0.930	2.224	0.407	-0.505	-1.195	-0.004
5	A	70	HIS	0	0.066	0.030	4.030	2.720	3.010	0.005	-0.068	-0.226	0.000
6	A	71	LYS	1	0.927	0.973	6.432	27.395	27.395	0.000	0.000	0.000	0.000
7	A	72	ALA	0	0.060	0.036	7.270	2.362	2.362	0.000	0.000	0.000	0.000
8	A	73	ILE	0	-0.045	-0.020	8.503	2.165	2.165	0.000	0.000	0.000	0.000
9	A	74	GLU	-1	-0.928	-0.959	10.823	-17.661	-17.661	0.000	0.000	0.000	0.000
10	A	75	LEU	0	0.000	0.008	12.109	1.165	1.165	0.000	0.000	0.000	0.000
11	A	76	GLN	0	0.012	0.001	13.144	2.389	2.389	0.000	0.000	0.000	0.000
12	A	77	MET	0	-0.009	0.000	15.000	1.199	1.199	0.000	0.000	0.000	0.000
13	A	78	ALA	0	0.006	0.014	16.627	1.049	1.049	0.000	0.000	0.000	0.000
14	A	79	LEU	0	0.022	0.006	16.494	0.912	0.912	0.000	0.000	0.000	0.000
15	A	80	GLN	0	-0.026	-0.013	17.880	0.263	0.263	0.000	0.000	0.000	0.000
16	A	81	GLY	0	0.023	0.012	21.070	0.700	0.700	0.000	0.000	0.000	0.000
17	A	82	LEU	0	0.003	0.005	22.257	0.614	0.614	0.000	0.000	0.000	0.000
18	A	83	ALA	0	-0.007	0.006	23.359	0.601	0.601	0.000	0.000	0.000	0.000
19	A	84	GLN	0	-0.067	-0.044	25.125	0.369	0.369	0.000	0.000	0.000	0.000
20	A	85	SER	0	-0.027	-0.015	26.906	0.564	0.564	0.000	0.000	0.000	0.000
21	A	86	ALA	0	-0.020	-0.027	28.682	0.092	0.092	0.000	0.000	0.000	0.000
22	A	87	TYR	0	0.005	-0.023	28.218	0.024	0.024	0.000	0.000	0.000	0.000
23	A	88	LYS	1	0.842	0.962	27.754	9.890	9.890	0.000	0.000	0.000	0.000
24	A	89	THR	0	-0.038	-0.025	28.753	-0.091	-0.091	0.000	0.000	0.000	0.000
25	A	90	GLU	-1	-0.710	-0.809	29.583	-10.231	-10.231	0.000	0.000	0.000	0.000
26	A	91	ASP	-1	-0.914	-0.945	29.420	-10.501	-10.501	0.000	0.000	0.000	0.000
27	A	92	TRP	0	-0.052	-0.044	23.893	-0.515	-0.515	0.000	0.000	0.000	0.000
28	A	93	THR	0	-0.044	-0.019	23.572	-0.422	-0.422	0.000	0.000	0.000	0.000
29	A	94	LEU	0	0.032	-0.015	18.760	-0.411	-0.411	0.000	0.000	0.000	0.000
30	A	95	GLN	0	-0.017	-0.005	18.736	-1.065	-1.065	0.000	0.000	0.000	0.000
31	A	96	ASP	-1	-0.784	-0.899	19.171	-13.732	-13.732	0.000	0.000	0.000	0.000
32	A	97	THR	0	-0.030	-0.013	18.640	-0.407	-0.407	0.000	0.000	0.000	0.000
33	A	98	CYS	0	-0.079	-0.014	14.625	-1.312	-1.312	0.000	0.000	0.000	0.000
34	A	99	GLU	-1	-0.862	-0.980	8.845	-33.813	-33.813	0.000	0.000	0.000	0.000
35	A	100	GLU	-1	-0.969	-0.983	11.157	-25.118	-25.118	0.000	0.000	0.000	0.000
36	A	101	LEU	0	0.039	0.036	13.562	0.638	0.638	0.000	0.000	0.000	0.000
37	A	102	TRP	0	0.014	0.019	12.383	0.826	0.826	0.000	0.000	0.000	0.000
38	A	103	ASN	0	-0.082	-0.060	9.954	0.791	0.791	0.000	0.000	0.000	0.000
39	A	104	THR	0	-0.030	-0.016	13.826	0.236	0.236	0.000	0.000	0.000	0.000
40	A	105	GLU	-1	-0.851	-0.915	17.080	-13.946	-13.946	0.000	0.000	0.000	0.000
41	A	106	PRO	0	0.009	-0.010	19.943	0.198	0.198	0.000	0.000	0.000	0.000
42	A	107	THR	0	0.009	0.011	15.795	-0.395	-0.395	0.000	0.000	0.000	0.000
43	A	108	HIS	1	0.806	0.900	14.588	17.249	17.249	0.000	0.000	0.000	0.000
44	A	109	CYS	0	0.022	0.030	18.085	0.778	0.778	0.000	0.000	0.000	0.000
45	A	110	PHE	0	-0.032	-0.008	18.373	-0.858	-0.858	0.000	0.000	0.000	0.000
46	A	111	LYS	1	0.822	0.907	18.492	15.775	15.775	0.000	0.000	0.000	0.000
47	A	112	LYS	1	0.888	0.969	23.798	11.009	11.009	0.000	0.000	0.000	0.000
48	A	113	GLY	0	0.054	0.021	26.516	0.299	0.299	0.000	0.000	0.000	0.000
49	A	114	GLY	0	-0.004	0.012	27.218	0.129	0.129	0.000	0.000	0.000	0.000
50	A	115	GLN	0	-0.011	0.000	27.977	0.371	0.371	0.000	0.000	0.000	0.000
51	A	116	THR	0	-0.022	-0.002	29.991	-0.293	-0.293	0.000	0.000	0.000	0.000
52	A	117	VAL	0	-0.018	-0.006	30.510	0.383	0.383	0.000	0.000	0.000	0.000
53	A	118	GLN	0	-0.005	-0.013	31.309	-0.117	-0.117	0.000	0.000	0.000	0.000
54	A	119	VAL	0	0.020	0.013	32.017	0.269	0.269	0.000	0.000	0.000	0.000
55	A	120	TYR	0	-0.045	-0.008	34.114	-0.103	-0.103	0.000	0.000	0.000	0.000
56	A	121	PHE	0	0.063	0.022	30.886	0.172	0.172	0.000	0.000	0.000	0.000
57	A	122	ASP	-1	-0.791	-0.907	36.535	-8.047	-8.047	0.000	0.000	0.000	0.000
58	A	123	GLY	0	-0.021	-0.001	39.887	0.012	0.012	0.000	0.000	0.000	0.000
59	A	124	ASN	0	-0.105	-0.072	39.207	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	125	LYS	1	0.950	0.969	39.176	7.351	7.351	0.000	0.000	0.000	0.000
61	A	126	ASP	-1	-0.884	-0.929	37.667	-8.158	-8.158	0.000	0.000	0.000	0.000
62	A	127	ASN	0	-0.012	-0.022	33.545	-0.279	-0.279	0.000	0.000	0.000	0.000
63	A	128	CYS	0	-0.029	-0.001	34.050	-0.136	-0.136	0.000	0.000	0.000	0.000
64	A	129	MET	0	-0.016	0.020	26.016	-0.295	-0.295	0.000	0.000	0.000	0.000
65	A	130	THR	0	-0.027	-0.015	28.255	0.356	0.356	0.000	0.000	0.000	0.000
66	A	131	TYR	0	-0.049	-0.049	25.825	-0.319	-0.319	0.000	0.000	0.000	0.000
67	A	132	VAL	0	-0.010	-0.001	24.881	0.297	0.297	0.000	0.000	0.000	0.000
68	A	133	ALA	0	0.009	0.002	26.490	-0.164	-0.164	0.000	0.000	0.000	0.000
69	A	134	TRP	0	-0.039	-0.031	22.212	0.081	0.081	0.000	0.000	0.000	0.000
70	A	135	ASP	-1	-0.843	-0.936	27.975	-9.443	-9.443	0.000	0.000	0.000	0.000
71	A	136	SER	0	-0.032	-0.015	29.062	0.408	0.408	0.000	0.000	0.000	0.000
72	A	137	VAL	0	-0.039	-0.021	24.924	-0.564	-0.564	0.000	0.000	0.000	0.000
73	A	138	TYR	0	-0.062	-0.068	24.457	0.265	0.265	0.000	0.000	0.000	0.000
74	A	139	TYR	0	0.050	0.009	23.715	-0.739	-0.739	0.000	0.000	0.000	0.000
75	A	140	MET	0	-0.058	-0.001	22.363	0.028	0.028	0.000	0.000	0.000	0.000
76	A	141	THR	0	0.027	0.006	25.059	-0.149	-0.149	0.000	0.000	0.000	0.000
77	A	142	ASP	-1	-0.869	-0.930	26.208	-10.580	-10.580	0.000	0.000	0.000	0.000
78	A	143	ALA	0	-0.101	-0.054	26.691	-0.177	-0.177	0.000	0.000	0.000	0.000
79	A	144	GLY	0	-0.008	-0.027	25.140	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	145	THR	0	-0.043	-0.023	25.995	-0.158	-0.158	0.000	0.000	0.000	0.000
81	A	146	TRP	0	-0.060	-0.032	20.612	-0.242	-0.242	0.000	0.000	0.000	0.000
82	A	147	ASP	-1	-0.825	-0.897	27.459	-9.382	-9.382	0.000	0.000	0.000	0.000
83	A	148	LYS	1	0.765	0.878	28.362	9.148	9.148	0.000	0.000	0.000	0.000
84	A	149	THR	0	-0.004	0.001	29.604	0.403	0.403	0.000	0.000	0.000	0.000
85	A	150	ALA	0	0.043	0.037	30.478	-0.352	-0.352	0.000	0.000	0.000	0.000
86	A	151	THR	0	-0.051	-0.010	28.536	-0.237	-0.237	0.000	0.000	0.000	0.000
87	A	152	CYS	0	-0.073	-0.026	30.808	0.271	0.271	0.000	0.000	0.000	0.000
88	A	153	VAL	0	0.038	0.014	32.255	-0.273	-0.273	0.000	0.000	0.000	0.000
89	A	154	SER	0	0.029	0.005	34.063	0.347	0.347	0.000	0.000	0.000	0.000
90	A	155	HIS	0	0.034	0.011	34.970	-0.241	-0.241	0.000	0.000	0.000	0.000
91	A	156	ARG	1	0.863	0.924	31.344	8.970	8.970	0.000	0.000	0.000	0.000
92	A	157	GLY	0	0.036	0.008	30.879	-0.242	-0.242	0.000	0.000	0.000	0.000
93	A	158	LEU	0	-0.032	-0.004	27.128	0.273	0.273	0.000	0.000	0.000	0.000
94	A	159	TYR	0	-0.003	-0.009	28.543	-0.247	-0.247	0.000	0.000	0.000	0.000
95	A	160	TYR	0	0.059	0.043	24.569	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	161	VAL	0	-0.002	0.003	30.114	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	162	LYS	1	0.971	0.986	24.314	11.313	11.313	0.000	0.000	0.000	0.000
98	A	163	GLU	-1	-0.902	-0.960	29.432	-9.719	-9.719	0.000	0.000	0.000	0.000
99	A	164	GLY	0	-0.006	-0.007	32.853	0.180	0.180	0.000	0.000	0.000	0.000
100	A	165	TYR	0	-0.028	-0.013	32.373	0.305	0.305	0.000	0.000	0.000	0.000
101	A	166	ASN	0	-0.009	0.003	31.821	-0.297	-0.297	0.000	0.000	0.000	0.000
102	A	167	THR	0	-0.025	-0.011	26.266	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	168	PHE	0	-0.013	-0.018	28.043	-0.042	-0.042	0.000	0.000	0.000	0.000
104	A	169	TYR	0	0.004	-0.004	22.999	-0.334	-0.334	0.000	0.000	0.000	0.000
105	A	170	ILE	0	0.010	-0.002	23.682	-0.445	-0.445	0.000	0.000	0.000	0.000
106	A	171	GLU	-1	-0.822	-0.890	26.221	-9.300	-9.300	0.000	0.000	0.000	0.000
107	A	172	PHE	0	0.048	0.003	28.871	-0.211	-0.211	0.000	0.000	0.000	0.000
108	A	173	LYS	1	0.971	0.993	31.229	8.491	8.491	0.000	0.000	0.000	0.000
109	A	174	SER	0	-0.053	-0.021	27.297	-0.074	-0.074	0.000	0.000	0.000	0.000
110	A	175	GLU	-1	-0.837	-0.920	26.186	-11.712	-11.712	0.000	0.000	0.000	0.000
111	A	176	CYS	0	-0.026	-0.001	29.004	0.087	0.087	0.000	0.000	0.000	0.000
112	A	177	GLU	-1	-1.004	-0.992	30.218	-9.337	-9.337	0.000	0.000	0.000	0.000
113	A	178	LYS	1	0.847	0.940	23.290	12.027	12.027	0.000	0.000	0.000	0.000
114	A	179	TYR	0	-0.037	-0.031	25.959	-0.263	-0.263	0.000	0.000	0.000	0.000
115	A	180	GLY	0	0.076	0.051	32.078	0.087	0.087	0.000	0.000	0.000	0.000
116	A	181	ASN	0	-0.041	-0.041	35.699	-0.124	-0.124	0.000	0.000	0.000	0.000
117	A	182	THR	0	-0.103	-0.052	37.823	0.218	0.218	0.000	0.000	0.000	0.000
118	A	183	GLY	0	-0.024	-0.002	37.147	0.142	0.142	0.000	0.000	0.000	0.000
119	A	184	THR	0	-0.023	-0.015	38.230	0.113	0.113	0.000	0.000	0.000	0.000
120	A	185	TRP	0	-0.029	-0.022	35.610	-0.149	-0.149	0.000	0.000	0.000	0.000
121	A	186	GLU	-1	-0.891	-0.934	37.919	-7.214	-7.214	0.000	0.000	0.000	0.000
122	A	187	VAL	0	0.005	0.018	34.771	-0.228	-0.228	0.000	0.000	0.000	0.000
123	A	188	HIS	0	-0.057	-0.039	36.402	0.220	0.220	0.000	0.000	0.000	0.000
124	A	189	PHE	0	0.020	0.000	33.653	-0.320	-0.320	0.000	0.000	0.000	0.000
125	A	190	GLY	0	0.043	0.022	36.714	0.185	0.185	0.000	0.000	0.000	0.000
126	A	191	ASN	0	-0.054	-0.032	38.374	0.047	0.047	0.000	0.000	0.000	0.000
127	A	192	ASN	0	0.003	-0.002	40.733	0.134	0.134	0.000	0.000	0.000	0.000
128	A	193	VAL	0	0.012	0.012	40.302	-0.226	-0.226	0.000	0.000	0.000	0.000
129	A	194	ILE	0	-0.063	-0.033	36.883	0.127	0.127	0.000	0.000	0.000	0.000
130	A	195	ASP	-1	-0.852	-0.927	39.481	-7.147	-7.147	0.000	0.000	0.000	0.000
131	A	196	CYS	0	-0.080	-0.034	41.626	-0.071	-0.071	0.000	0.000	0.000	0.000
132	A	197	ASN	0	-0.059	-0.034	41.898	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	198	ASP	-1	-0.906	-0.941	41.676	-7.026	-7.026	0.000	0.000	0.000	0.000
134	A	199	SER	0	-0.032	-0.057	36.819	-0.243	-0.243	0.000	0.000	0.000	0.000
135	A	200	MET	0	-0.051	0.007	37.615	0.217	0.217	0.000	0.000	0.000	0.000
136	A	201	CYS	0	0.007	-0.036	34.952	-0.185	-0.185	0.000	0.000	0.000	0.000
137	A	202	SER	0	-0.009	0.030	33.989	0.307	0.307	0.000	0.000	0.000	0.000
138	A	203	THR	0	-0.011	-0.025	35.854	0.025	0.025	0.000	0.000	0.000	0.000
139	A	204	SER	0	-0.061	-0.032	32.712	0.186	0.186	0.000	0.000	0.000	0.000
140	A	205	ASP	-1	-0.824	-0.909	35.106	-8.243	-8.243	0.000	0.000	0.000	0.000
141	A	206	ASP	-1	-0.857	-0.942	33.506	-9.203	-9.203	0.000	0.000	0.000	0.000
142	A	207	THR	0	-0.073	-0.011	34.704	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	208	VAL	0	-0.072	-0.043	33.249	-0.272	-0.272	0.000	0.000	0.000	0.000
144	A	209	SER	-1	-0.934	-0.969	33.516	-8.767	-8.767	0.000	0.000	0.000	0.000

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