FMO DATABASE

FMODB ID: 98Q62

Calculation Name: 1B68-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B68

Chain ID: A

ChEMBL ID:

UniProt ID: P02649

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	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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1310457.063574
FMO2-HF: Nuclear repulsion	1252909.259583
FMO2-HF: Total energy	-57547.803991
FMO2-MP2: Total energy	-57716.396259

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:23:GLY)

Summations of interaction energy for fragment #1(A:23:GLY)

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.
-8.909	-6.913	4.217	-3.023	-3.19	-0.036

Interaction energy analysis for fragmet #1(A:23:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.011

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	25	ARG	1	0.963	0.966	3.802	-0.129	0.815	-0.005	-0.505	-0.434	0.002
4	A	26	TRP	0	0.058	0.012	6.502	0.080	0.080	0.000	0.000	0.000	0.000
5	A	27	GLU	-1	-0.808	-0.894	2.065	-11.047	-10.378	4.155	-2.404	-2.420	-0.038
6	A	28	LEU	0	-0.023	-0.008	3.319	0.467	0.850	0.067	-0.114	-0.336	0.000
7	A	29	ALA	0	-0.025	0.001	5.602	0.389	0.389	0.000	0.000	0.000	0.000
8	A	30	LEU	0	0.033	0.014	8.230	0.192	0.192	0.000	0.000	0.000	0.000
9	A	31	GLY	0	-0.006	-0.009	7.556	0.171	0.171	0.000	0.000	0.000	0.000
10	A	32	ARG	1	0.943	0.963	8.507	0.785	0.785	0.000	0.000	0.000	0.000
11	A	33	PHE	0	0.010	0.008	11.192	0.089	0.089	0.000	0.000	0.000	0.000
12	A	34	TRP	0	-0.057	-0.042	11.224	0.082	0.082	0.000	0.000	0.000	0.000
13	A	35	ASP	-1	-0.916	-0.959	11.674	-0.227	-0.227	0.000	0.000	0.000	0.000
14	A	36	TYR	0	-0.021	-0.036	13.858	0.040	0.040	0.000	0.000	0.000	0.000
15	A	37	LEU	0	0.009	-0.005	16.242	0.035	0.035	0.000	0.000	0.000	0.000
16	A	38	ARG	1	0.887	0.945	13.981	0.211	0.211	0.000	0.000	0.000	0.000
17	A	39	TRP	0	0.048	0.030	18.069	0.018	0.018	0.000	0.000	0.000	0.000
18	A	40	VAL	0	0.072	0.054	20.199	0.017	0.017	0.000	0.000	0.000	0.000
19	A	41	GLN	0	-0.086	-0.030	21.353	0.003	0.003	0.000	0.000	0.000	0.000
20	A	42	THR	0	-0.104	-0.084	22.142	0.014	0.014	0.000	0.000	0.000	0.000
21	A	43	LEU	0	-0.044	-0.024	24.741	0.009	0.009	0.000	0.000	0.000	0.000
22	A	44	SER	0	0.026	0.021	25.712	0.008	0.008	0.000	0.000	0.000	0.000
23	A	45	GLU	-1	-0.864	-0.943	28.234	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	46	GLN	0	-0.001	-0.009	26.720	0.005	0.005	0.000	0.000	0.000	0.000
25	A	47	VAL	0	-0.073	-0.015	24.073	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	48	GLN	0	-0.037	-0.052	26.742	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	49	GLU	-1	-0.899	-0.936	30.198	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	50	GLU	-1	-0.877	-0.936	25.162	-0.120	-0.120	0.000	0.000	0.000	0.000
29	A	51	LEU	0	-0.066	-0.041	26.231	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	52	LEU	0	-0.019	-0.007	29.010	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	53	SER	0	0.035	0.051	29.558	0.002	0.002	0.000	0.000	0.000	0.000
32	A	54	SER	0	-0.052	-0.041	29.226	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	55	GLN	0	0.037	-0.005	24.778	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	56	VAL	0	0.091	0.054	22.877	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	57	THR	0	-0.051	-0.036	22.737	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	58	GLN	0	-0.053	-0.027	23.529	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	59	GLU	-1	-0.793	-0.871	20.403	-0.175	-0.175	0.000	0.000	0.000	0.000
38	A	60	LEU	0	-0.017	-0.008	18.213	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	61	ARG	1	0.913	0.961	18.642	0.164	0.164	0.000	0.000	0.000	0.000
40	A	62	ALA	0	-0.010	0.008	19.351	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	63	LEU	0	0.027	0.014	14.021	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	64	MET	0	-0.015	0.002	14.485	-0.066	-0.066	0.000	0.000	0.000	0.000
43	A	65	ASP	-1	-0.889	-0.955	15.998	-0.278	-0.278	0.000	0.000	0.000	0.000
44	A	66	GLU	-1	-0.929	-0.956	12.382	-0.533	-0.533	0.000	0.000	0.000	0.000
45	A	67	THR	0	-0.002	-0.014	10.675	-0.086	-0.086	0.000	0.000	0.000	0.000
46	A	68	MET	0	-0.038	-0.022	12.516	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	69	LYS	1	0.915	0.961	15.094	0.375	0.375	0.000	0.000	0.000	0.000
48	A	70	GLU	-1	-0.855	-0.929	10.301	-0.600	-0.600	0.000	0.000	0.000	0.000
49	A	71	LEU	0	-0.020	-0.011	10.560	0.003	0.003	0.000	0.000	0.000	0.000
50	A	72	LYS	1	0.884	0.942	12.205	0.321	0.321	0.000	0.000	0.000	0.000
51	A	73	ALA	0	0.036	0.029	13.670	0.044	0.044	0.000	0.000	0.000	0.000
52	A	74	TYR	0	0.049	0.017	7.669	-0.071	-0.071	0.000	0.000	0.000	0.000
53	A	75	LYS	1	0.901	0.962	11.785	0.284	0.284	0.000	0.000	0.000	0.000
54	A	76	SER	0	-0.021	-0.016	14.012	0.048	0.048	0.000	0.000	0.000	0.000
55	A	77	GLU	-1	-0.926	-0.964	13.303	-0.187	-0.187	0.000	0.000	0.000	0.000
56	A	78	LEU	0	-0.032	-0.014	10.634	0.051	0.051	0.000	0.000	0.000	0.000
57	A	79	GLU	-1	-0.936	-0.984	14.199	-0.090	-0.090	0.000	0.000	0.000	0.000
58	A	80	GLU	-1	-0.931	-0.951	17.147	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	81	GLN	0	-0.096	-0.046	15.644	0.025	0.025	0.000	0.000	0.000	0.000
60	A	82	LEU	0	-0.034	0.011	16.914	0.019	0.019	0.000	0.000	0.000	0.000
61	A	83	THR	0	0.037	0.035	18.713	0.010	0.010	0.000	0.000	0.000	0.000
62	A	84	PRO	0	-0.023	-0.035	20.647	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	85	VAL	0	-0.015	-0.024	22.516	0.003	0.003	0.000	0.000	0.000	0.000
64	A	86	ALA	0	0.006	0.021	25.478	0.002	0.002	0.000	0.000	0.000	0.000
65	A	87	GLU	-1	-0.870	-0.954	26.756	-0.032	-0.032	0.000	0.000	0.000	0.000
66	A	88	GLU	-1	-0.908	-0.956	27.319	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	89	THR	0	-0.025	-0.007	23.500	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	90	ARG	1	0.947	0.991	18.794	0.009	0.009	0.000	0.000	0.000	0.000
69	A	91	ALA	0	0.056	0.020	22.842	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	92	ARG	1	0.895	0.956	22.629	0.028	0.028	0.000	0.000	0.000	0.000
71	A	93	LEU	0	-0.010	-0.021	19.257	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	94	SER	0	0.048	0.039	19.343	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	95	LYS	1	0.964	0.980	20.471	0.059	0.059	0.000	0.000	0.000	0.000
74	A	96	GLU	-1	-0.950	-0.988	19.913	-0.088	-0.088	0.000	0.000	0.000	0.000
75	A	97	LEU	0	-0.012	0.009	13.601	-0.020	-0.020	0.000	0.000	0.000	0.000
76	A	98	GLN	0	0.014	-0.009	17.150	-0.051	-0.051	0.000	0.000	0.000	0.000
77	A	99	ALA	0	-0.012	0.002	19.499	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	100	ALA	0	-0.024	-0.009	15.655	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	101	GLN	0	0.042	0.005	14.770	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	102	ALA	0	0.009	0.009	16.554	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	103	ARG	1	0.888	0.959	18.463	0.185	0.185	0.000	0.000	0.000	0.000
82	A	104	LEU	0	0.039	0.034	12.687	0.006	0.006	0.000	0.000	0.000	0.000
83	A	105	GLY	0	0.057	0.013	16.900	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	106	ALA	0	0.004	0.003	18.857	0.014	0.014	0.000	0.000	0.000	0.000
85	A	107	ASH	0	-0.100	-0.115	18.314	0.024	0.024	0.000	0.000	0.000	0.000
86	A	108	MET	0	-0.048	-0.019	15.071	0.004	0.004	0.000	0.000	0.000	0.000
87	A	109	GLU	-1	-0.791	-0.899	19.287	-0.170	-0.170	0.000	0.000	0.000	0.000
88	A	110	ASP	-1	-0.812	-0.891	22.778	-0.139	-0.139	0.000	0.000	0.000	0.000
89	A	111	VAL	0	-0.090	-0.042	19.874	0.016	0.016	0.000	0.000	0.000	0.000
90	A	112	ARG	1	0.880	0.926	21.664	0.189	0.189	0.000	0.000	0.000	0.000
91	A	113	GLY	0	0.035	0.018	24.158	0.013	0.013	0.000	0.000	0.000	0.000
92	A	114	ARG	1	0.880	0.943	26.281	0.109	0.109	0.000	0.000	0.000	0.000
93	A	115	LEU	0	0.003	-0.008	23.203	0.010	0.010	0.000	0.000	0.000	0.000
94	A	116	VAL	0	-0.030	-0.008	27.572	0.008	0.008	0.000	0.000	0.000	0.000
95	A	117	GLN	0	-0.072	-0.050	29.944	0.003	0.003	0.000	0.000	0.000	0.000
96	A	118	TYR	0	-0.024	-0.018	30.257	0.006	0.006	0.000	0.000	0.000	0.000
97	A	119	ARG	1	0.967	0.995	29.356	0.108	0.108	0.000	0.000	0.000	0.000
98	A	120	GLY	0	-0.009	-0.004	33.179	0.005	0.005	0.000	0.000	0.000	0.000
99	A	121	GLU	-1	-0.868	-0.937	35.147	-0.069	-0.069	0.000	0.000	0.000	0.000
100	A	122	VAL	0	-0.011	-0.005	34.786	0.005	0.005	0.000	0.000	0.000	0.000
101	A	123	GLN	0	-0.007	-0.007	37.502	0.006	0.006	0.000	0.000	0.000	0.000
102	A	124	ALA	0	-0.015	-0.001	39.706	0.003	0.003	0.000	0.000	0.000	0.000
103	A	125	MET	0	-0.033	-0.011	40.082	0.003	0.003	0.000	0.000	0.000	0.000
104	A	126	LEU	0	-0.039	-0.010	42.491	0.003	0.003	0.000	0.000	0.000	0.000
105	A	127	GLY	0	0.021	0.013	42.513	0.002	0.002	0.000	0.000	0.000	0.000
106	A	128	GLN	0	-0.069	-0.026	43.463	0.002	0.002	0.000	0.000	0.000	0.000
107	A	129	SER	0	0.028	0.015	41.008	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	130	THR	0	0.063	0.022	36.272	0.000	0.000	0.000	0.000	0.000	0.000
109	A	131	GLU	-1	-0.914	-0.956	36.106	-0.053	-0.053	0.000	0.000	0.000	0.000
110	A	132	GLU	-1	-0.855	-0.941	35.706	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	133	LEU	0	-0.024	-0.016	35.188	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	134	ARG	1	0.927	0.966	31.855	0.057	0.057	0.000	0.000	0.000	0.000
113	A	135	VAL	0	0.040	0.042	31.120	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	136	ARG	1	0.920	0.949	31.689	0.053	0.053	0.000	0.000	0.000	0.000
115	A	137	LEU	0	-0.007	0.013	27.409	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	138	ALA	0	0.040	0.030	27.113	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	139	SER	0	-0.046	-0.033	26.562	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	140	HIS	0	0.006	0.003	27.236	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	141	LEU	0	0.078	0.026	23.179	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	142	ARG	1	0.976	1.007	22.626	0.077	0.077	0.000	0.000	0.000	0.000
121	A	143	LYS	1	0.933	0.952	22.363	0.074	0.074	0.000	0.000	0.000	0.000
122	A	144	LEU	0	0.000	0.007	22.664	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	145	ARG	1	0.950	0.962	17.219	0.167	0.167	0.000	0.000	0.000	0.000
124	A	146	LYS	1	0.917	0.960	17.982	0.098	0.098	0.000	0.000	0.000	0.000
125	A	147	ARG	1	0.768	0.889	18.591	0.156	0.156	0.000	0.000	0.000	0.000
126	A	148	LEU	0	0.046	0.031	15.046	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	149	LEU	0	0.009	0.010	12.344	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	150	ARG	1	0.950	0.973	13.876	0.132	0.132	0.000	0.000	0.000	0.000
129	A	151	ASP	-1	-0.811	-0.855	15.622	-0.215	-0.215	0.000	0.000	0.000	0.000
130	A	152	ALA	0	-0.002	0.005	10.809	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	153	ASP	-1	-0.839	-0.905	10.816	-0.330	-0.330	0.000	0.000	0.000	0.000
132	A	154	ASP	-1	-0.836	-0.913	11.847	-0.179	-0.179	0.000	0.000	0.000	0.000
133	A	155	LEU	0	0.007	-0.011	11.082	0.032	0.032	0.000	0.000	0.000	0.000
134	A	156	GLN	0	-0.028	-0.018	5.246	0.372	0.372	0.000	0.000	0.000	0.000
135	A	157	LYS	1	0.835	0.903	9.351	0.264	0.264	0.000	0.000	0.000	0.000
136	A	158	ARG	1	0.820	0.900	11.775	0.220	0.220	0.000	0.000	0.000	0.000
137	A	159	LEU	0	-0.010	-0.015	8.969	0.036	0.036	0.000	0.000	0.000	0.000
138	A	160	ALA	0	-0.027	-0.003	9.523	0.066	0.066	0.000	0.000	0.000	0.000
139	A	161	VAL	0	-0.065	-0.007	10.459	0.079	0.079	0.000	0.000	0.000	0.000
140	A	162	TYR	0	-0.074	-0.047	12.735	0.032	0.032	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:23:GLY)