FMO DATABASE

FMODB ID: 82M6Y

Calculation Name: 2QZB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QZB

Chain ID: A

ChEMBL ID:

UniProt ID: P76537

Base Structure: X-ray

Registration Date: 2023-06-20

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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1383263.14602
FMO2-HF: Nuclear repulsion	1323877.041105
FMO2-HF: Total energy	-59386.104915
FMO2-MP2: Total energy	-59557.272526

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:39:THR)

Summations of interaction energy for fragment #1(A:39:THR)

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.
-11.941	-5.223	3.213	-2.676	-7.258	-0.008

Interaction energy analysis for fragmet #1(A:39:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.007

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	41	VAL	0	-0.015	-0.001	3.700	-1.079	1.276	-0.031	-1.079	-1.246	0.003
4	A	42	SER	0	0.062	0.018	5.647	0.066	0.066	0.000	0.000	0.000	0.000
5	A	43	GLU	-1	-0.759	-0.876	8.639	0.238	0.238	0.000	0.000	0.000	0.000
6	A	44	GLN	0	-0.024	0.006	9.368	0.063	0.063	0.000	0.000	0.000	0.000
7	A	45	GLY	0	0.019	0.016	7.887	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	46	VAL	0	-0.015	-0.010	2.963	-0.581	-0.166	0.386	-0.158	-0.642	0.000
9	A	47	GLY	0	0.009	0.014	2.420	-1.460	-0.283	1.040	-0.911	-1.307	-0.002
10	A	48	GLU	-1	-0.853	-0.917	2.916	2.864	2.047	0.193	1.009	-0.386	-0.002
11	A	49	LEU	0	-0.093	-0.040	5.366	-0.568	-0.568	0.000	0.000	0.000	0.000
12	A	50	THR	0	0.062	0.023	7.351	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	51	ALA	0	-0.019	-0.016	10.113	-0.121	-0.121	0.000	0.000	0.000	0.000
14	A	52	SER	0	0.001	-0.012	13.421	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	53	THR	0	0.001	0.021	10.490	0.000	0.000	0.000	0.000	0.000	0.000
16	A	54	PRO	0	0.053	0.023	13.167	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	55	LEU	0	-0.015	0.012	14.237	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	56	GLN	0	-0.036	-0.030	15.283	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	57	GLU	-1	-0.903	-0.941	14.871	-0.213	-0.213	0.000	0.000	0.000	0.000
20	A	58	GLN	0	0.068	0.009	14.204	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	59	ALA	0	-0.021	0.009	14.023	0.021	0.021	0.000	0.000	0.000	0.000
22	A	60	ILE	0	0.003	-0.004	9.254	0.077	0.077	0.000	0.000	0.000	0.000
23	A	61	ALA	0	-0.038	-0.022	9.341	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	62	ASP	-1	-0.923	-0.960	10.281	0.021	0.021	0.000	0.000	0.000	0.000
25	A	63	ALA	0	-0.063	-0.027	7.535	0.099	0.099	0.000	0.000	0.000	0.000
26	A	64	LEU	0	-0.110	-0.052	5.133	0.532	0.532	0.000	0.000	0.000	0.000
27	A	65	ASP	-1	-0.893	-0.935	2.699	-2.135	-1.143	0.236	-0.381	-0.848	0.001
28	A	66	GLY	0	0.004	-0.010	3.137	-6.030	-4.819	0.029	-0.687	-0.553	-0.006
29	A	67	ASP	-1	-0.963	-0.960	5.757	-0.773	-0.773	0.000	0.000	0.000	0.000
30	A	68	TYR	0	-0.077	-0.060	4.592	-0.338	-0.209	-0.001	-0.002	-0.126	0.000
31	A	69	ARG	1	0.910	0.953	10.173	0.933	0.933	0.000	0.000	0.000	0.000
32	A	70	LEU	0	0.023	0.021	11.093	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	71	ARG	1	0.892	0.961	13.589	0.487	0.487	0.000	0.000	0.000	0.000
34	A	72	SER	0	-0.017	-0.020	15.681	0.010	0.010	0.000	0.000	0.000	0.000
35	A	73	GLY	0	0.032	0.022	18.170	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	74	MET	0	-0.033	-0.021	20.516	0.021	0.021	0.000	0.000	0.000	0.000
37	A	75	LYS	1	0.956	0.989	19.367	0.140	0.140	0.000	0.000	0.000	0.000
38	A	76	THR	0	0.022	0.020	24.172	0.014	0.014	0.000	0.000	0.000	0.000
39	A	77	ALA	0	-0.011	-0.020	23.850	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	78	ASN	0	-0.011	-0.003	25.344	0.004	0.004	0.000	0.000	0.000	0.000
41	A	79	GLY	0	0.016	0.015	28.611	0.007	0.007	0.000	0.000	0.000	0.000
42	A	80	ASN	0	0.002	0.008	27.687	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	81	VAL	0	0.023	0.009	25.670	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	82	VAL	0	-0.021	-0.009	21.274	0.010	0.010	0.000	0.000	0.000	0.000
45	A	83	ARG	1	0.877	0.903	18.881	0.044	0.044	0.000	0.000	0.000	0.000
46	A	84	PHE	0	-0.034	-0.006	16.254	0.024	0.024	0.000	0.000	0.000	0.000
47	A	85	PHE	0	0.016	-0.007	13.011	0.019	0.019	0.000	0.000	0.000	0.000
48	A	86	GLU	-1	-0.861	-0.929	12.778	-0.439	-0.439	0.000	0.000	0.000	0.000
49	A	87	VAL	0	0.036	0.017	7.089	0.063	0.063	0.000	0.000	0.000	0.000
50	A	88	MET	0	-0.053	-0.021	10.404	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	89	LYS	1	0.938	0.954	8.960	1.882	1.882	0.000	0.000	0.000	0.000
52	A	90	GLY	0	-0.024	-0.014	11.787	0.087	0.087	0.000	0.000	0.000	0.000
53	A	91	ASP	-1	-0.927	-0.963	15.410	-0.628	-0.628	0.000	0.000	0.000	0.000
54	A	92	ASN	0	-0.025	-0.005	14.544	0.133	0.133	0.000	0.000	0.000	0.000
55	A	93	VAL	0	-0.017	-0.010	12.391	-0.101	-0.101	0.000	0.000	0.000	0.000
56	A	94	ALA	0	0.033	0.012	7.683	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	95	MET	0	0.016	0.000	3.360	-0.094	0.115	0.012	-0.041	-0.180	0.000
58	A	96	VAL	0	-0.023	0.008	9.214	0.067	0.067	0.000	0.000	0.000	0.000
59	A	97	ILE	0	0.022	0.021	8.497	0.045	0.045	0.000	0.000	0.000	0.000
60	A	98	ASN	0	0.008	-0.027	12.083	0.017	0.017	0.000	0.000	0.000	0.000
61	A	99	GLY	0	0.094	0.028	14.821	0.036	0.036	0.000	0.000	0.000	0.000
62	A	100	ASP	-1	-0.927	-0.974	17.350	0.019	0.019	0.000	0.000	0.000	0.000
63	A	101	GLN	0	-0.046	-0.039	19.860	0.044	0.044	0.000	0.000	0.000	0.000
64	A	102	GLY	0	-0.011	0.003	20.268	0.011	0.011	0.000	0.000	0.000	0.000
65	A	103	THR	0	-0.056	0.014	16.679	0.008	0.008	0.000	0.000	0.000	0.000
66	A	104	ILE	0	0.054	0.038	10.505	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	105	SER	0	-0.034	-0.036	14.226	0.039	0.039	0.000	0.000	0.000	0.000
68	A	106	ARG	1	0.742	0.819	13.381	0.198	0.198	0.000	0.000	0.000	0.000
69	A	107	ILE	0	0.010	0.013	7.238	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	108	ASP	-1	-0.803	-0.860	10.254	-0.256	-0.256	0.000	0.000	0.000	0.000
71	A	109	VAL	0	0.026	0.000	5.597	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	110	LEU	0	-0.012	-0.036	8.452	0.154	0.154	0.000	0.000	0.000	0.000
73	A	111	ASP	-1	-0.772	-0.868	6.567	-3.006	-3.006	0.000	0.000	0.000	0.000
74	A	112	SER	0	-0.026	-0.029	7.754	-0.108	-0.108	0.000	0.000	0.000	0.000
75	A	113	ASP	-1	-0.939	-0.963	6.234	-1.840	-1.840	0.000	0.000	0.000	0.000
76	A	114	ILE	0	-0.046	-0.004	2.278	-1.777	-0.974	1.350	-0.384	-1.769	-0.002
77	A	115	PRO	0	-0.066	-0.027	4.757	0.747	0.991	-0.001	-0.042	-0.201	0.000
78	A	116	ALA	0	0.045	0.001	5.716	-0.127	-0.127	0.000	0.000	0.000	0.000
79	A	117	ASP	-1	-0.948	-0.982	7.805	0.934	0.934	0.000	0.000	0.000	0.000
80	A	118	THR	0	-0.010	-0.038	9.315	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	119	GLY	0	-0.048	-0.023	11.070	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	120	VAL	0	-0.027	0.005	12.075	-0.111	-0.111	0.000	0.000	0.000	0.000
83	A	121	LYS	1	0.971	0.992	10.082	0.313	0.313	0.000	0.000	0.000	0.000
84	A	122	ILE	0	0.042	0.020	10.048	0.151	0.151	0.000	0.000	0.000	0.000
85	A	123	GLY	0	-0.025	-0.021	12.536	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	124	THR	0	-0.043	-0.025	14.222	0.067	0.067	0.000	0.000	0.000	0.000
87	A	125	PRO	0	0.006	0.000	16.605	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	126	PHE	0	0.050	0.005	20.051	0.022	0.022	0.000	0.000	0.000	0.000
89	A	127	SER	0	-0.046	-0.025	21.489	0.021	0.021	0.000	0.000	0.000	0.000
90	A	128	ASP	-1	-0.897	-0.939	19.847	-0.090	-0.090	0.000	0.000	0.000	0.000
91	A	129	LEU	0	-0.084	-0.040	16.511	0.023	0.023	0.000	0.000	0.000	0.000
92	A	130	TYR	0	-0.023	-0.022	18.862	0.012	0.012	0.000	0.000	0.000	0.000
93	A	131	SER	0	-0.030	-0.014	23.832	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	132	LYS	1	0.926	0.958	26.854	0.001	0.001	0.000	0.000	0.000	0.000
95	A	133	ALA	0	0.088	0.036	25.787	0.004	0.004	0.000	0.000	0.000	0.000
96	A	134	PHE	0	-0.040	-0.034	26.487	0.004	0.004	0.000	0.000	0.000	0.000
97	A	135	GLY	0	0.020	0.025	27.944	0.007	0.007	0.000	0.000	0.000	0.000
98	A	136	ASN	0	-0.010	-0.014	22.924	0.019	0.019	0.000	0.000	0.000	0.000
99	A	137	CYS	0	-0.126	-0.038	18.567	0.019	0.019	0.000	0.000	0.000	0.000
100	A	138	GLN	0	-0.006	-0.021	23.253	0.020	0.020	0.000	0.000	0.000	0.000
101	A	139	LYS	1	0.840	0.937	23.400	0.097	0.097	0.000	0.000	0.000	0.000
102	A	140	ALA	0	0.004	-0.001	20.579	0.011	0.011	0.000	0.000	0.000	0.000
103	A	141	ASP	-1	-0.813	-0.891	19.733	-0.132	-0.132	0.000	0.000	0.000	0.000
104	A	142	GLY	0	0.008	0.001	22.105	0.008	0.008	0.000	0.000	0.000	0.000
105	A	143	ASP	-1	-0.876	-0.927	21.397	-0.248	-0.248	0.000	0.000	0.000	0.000
106	A	144	ASP	-1	-0.871	-0.907	23.492	-0.123	-0.123	0.000	0.000	0.000	0.000
107	A	145	ASN	0	-0.082	-0.057	26.593	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	146	ARG	1	0.819	0.905	23.562	0.208	0.208	0.000	0.000	0.000	0.000
109	A	147	ALA	0	0.017	0.009	20.152	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	148	VAL	0	-0.056	-0.025	21.543	0.023	0.023	0.000	0.000	0.000	0.000
111	A	149	GLU	-1	-0.791	-0.899	17.625	-0.147	-0.147	0.000	0.000	0.000	0.000
112	A	151	LYS	1	0.977	0.997	17.610	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	152	ALA	0	0.000	0.013	14.632	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	153	GLU	-1	-0.911	-0.965	16.702	0.134	0.134	0.000	0.000	0.000	0.000
115	A	154	GLY	0	-0.001	0.001	17.989	0.029	0.029	0.000	0.000	0.000	0.000
116	A	155	SER	0	-0.069	-0.046	14.257	0.025	0.025	0.000	0.000	0.000	0.000
117	A	156	GLN	0	-0.056	-0.037	16.652	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	157	HIS	1	0.806	0.906	13.346	-0.313	-0.313	0.000	0.000	0.000	0.000
119	A	158	ILE	0	0.041	0.036	10.112	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	159	SER	0	-0.040	-0.017	13.145	0.018	0.018	0.000	0.000	0.000	0.000
121	A	160	TYR	0	0.048	0.052	11.808	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	161	GLN	0	-0.011	-0.021	14.921	0.013	0.013	0.000	0.000	0.000	0.000
123	A	162	PHE	0	0.004	0.014	16.471	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	163	SER	0	0.021	-0.011	19.225	0.002	0.002	0.000	0.000	0.000	0.000
125	A	164	GLY	0	0.054	0.010	21.437	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	165	GLU	-1	-0.920	-0.951	24.459	-0.144	-0.144	0.000	0.000	0.000	0.000
127	A	166	TRP	0	0.008	0.000	26.593	0.003	0.003	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.888	0.949	29.751	0.119	0.119	0.000	0.000	0.000	0.000
129	A	168	GLY	0	0.009	0.012	32.713	0.003	0.003	0.000	0.000	0.000	0.000
130	A	169	PRO	0	0.015	-0.017	34.572	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	170	GLU	-1	-0.814	-0.901	31.477	-0.119	-0.119	0.000	0.000	0.000	0.000
132	A	171	GLY	0	0.000	0.005	31.274	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	172	LEU	0	-0.036	-0.024	31.692	0.006	0.006	0.000	0.000	0.000	0.000
134	A	173	MET	0	0.002	0.003	26.591	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	174	PRO	0	-0.013	0.011	27.482	0.008	0.008	0.000	0.000	0.000	0.000
136	A	175	SER	0	0.017	0.001	29.595	0.002	0.002	0.000	0.000	0.000	0.000
137	A	176	ASP	-1	-0.744	-0.897	29.203	-0.054	-0.054	0.000	0.000	0.000	0.000
138	A	177	ASP	-1	-0.944	-0.972	29.485	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	178	THR	0	-0.095	-0.039	28.501	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	179	LEU	0	0.013	0.000	24.851	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	180	LYS	1	0.957	1.003	24.984	0.065	0.065	0.000	0.000	0.000	0.000
142	A	181	ASN	0	-0.020	-0.023	25.052	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	182	TRP	0	-0.057	-0.017	22.191	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	183	LYS	1	0.949	0.981	18.350	0.293	0.293	0.000	0.000	0.000	0.000
145	A	184	VAL	0	-0.013	0.018	12.961	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	185	SER	0	-0.001	-0.006	15.340	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	186	LYS	1	0.916	0.971	12.071	0.322	0.322	0.000	0.000	0.000	0.000
148	A	187	ILE	0	0.014	0.024	8.204	0.119	0.119	0.000	0.000	0.000	0.000
149	A	188	ILE	0	-0.046	-0.014	10.028	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	189	TRP	0	0.016	0.004	9.152	0.029	0.029	0.000	0.000	0.000	0.000
151	A	190	ARG	1	0.806	0.870	11.118	0.025	0.025	0.000	0.000	0.000	0.000
152	A	191	ARG	1	0.857	0.943	14.385	-0.135	-0.135	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:THR)