FMO DATABASE

FMODB ID: N1Q7Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1383663.604588
FMO2-HF: Nuclear repulsion	1324276.801001
FMO2-HF: Total energy	-59386.803588
FMO2-MP2: Total energy	-59557.939413

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.
-15.694	-8.404	3.842	-3.246	-7.886	-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 : 0.033 / q_NPA : 0.009

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	41	VAL	0	-0.017	-0.007	3.788	-1.146	1.336	-0.031	-1.178	-1.273	0.004
4	A	42	SER	0	0.055	0.024	5.773	0.005	0.005	0.000	0.000	0.000	0.000
5	A	43	GLU	-1	-0.719	-0.840	8.647	0.332	0.332	0.000	0.000	0.000	0.000
6	A	44	GLN	0	-0.026	-0.001	9.428	0.024	0.024	0.000	0.000	0.000	0.000
7	A	45	GLY	0	0.021	0.015	7.795	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	46	VAL	0	-0.011	-0.008	2.906	-0.616	-0.199	0.420	-0.166	-0.671	0.000
9	A	47	GLY	0	0.008	0.016	2.589	-1.303	0.076	0.772	-0.811	-1.340	-0.004
10	A	48	GLU	-1	-0.864	-0.926	3.032	1.901	1.504	0.138	0.625	-0.365	-0.001
11	A	49	LEU	0	-0.085	-0.034	5.309	-0.713	-0.713	0.000	0.000	0.000	0.000
12	A	50	THR	0	0.052	0.017	7.385	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	51	ALA	0	-0.001	-0.013	10.117	-0.110	-0.110	0.000	0.000	0.000	0.000
14	A	52	SER	0	-0.017	-0.016	13.442	-0.076	-0.076	0.000	0.000	0.000	0.000
15	A	53	THR	0	-0.015	0.014	10.609	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	54	PRO	0	0.048	0.016	13.227	-0.049	-0.049	0.000	0.000	0.000	0.000
17	A	55	LEU	0	-0.038	0.004	14.382	0.017	0.017	0.000	0.000	0.000	0.000
18	A	56	GLN	0	-0.025	-0.022	15.264	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	57	GLU	-1	-0.865	-0.919	14.857	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	58	GLN	0	0.010	-0.025	14.186	0.021	0.021	0.000	0.000	0.000	0.000
21	A	59	ALA	0	-0.010	0.015	14.077	0.014	0.014	0.000	0.000	0.000	0.000
22	A	60	ILE	0	0.005	-0.004	9.291	0.092	0.092	0.000	0.000	0.000	0.000
23	A	61	ALA	0	-0.042	-0.023	9.329	0.080	0.080	0.000	0.000	0.000	0.000
24	A	62	ASP	-1	-0.926	-0.962	10.263	0.092	0.092	0.000	0.000	0.000	0.000
25	A	63	ALA	0	-0.064	-0.027	7.770	0.028	0.028	0.000	0.000	0.000	0.000
26	A	64	LEU	0	-0.095	-0.045	4.936	0.664	0.664	0.000	0.000	0.000	0.000
27	A	65	ASP	-1	-0.898	-0.940	2.590	-7.882	-6.090	0.293	-0.916	-1.170	-0.004
28	A	66	GLY	0	0.014	-0.007	3.482	-3.727	-3.142	0.006	-0.285	-0.306	-0.002
29	A	67	ASP	-1	-0.969	-0.963	6.176	-0.750	-0.750	0.000	0.000	0.000	0.000
30	A	68	TYR	0	-0.096	-0.067	4.692	-0.177	-0.051	-0.001	-0.001	-0.124	0.000
31	A	69	ARG	1	0.905	0.949	10.191	0.618	0.618	0.000	0.000	0.000	0.000
32	A	70	LEU	0	0.018	0.018	11.048	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	71	ARG	1	0.852	0.910	13.553	0.219	0.219	0.000	0.000	0.000	0.000
34	A	72	SER	0	-0.006	-0.010	15.647	0.023	0.023	0.000	0.000	0.000	0.000
35	A	73	GLY	0	0.045	0.028	18.138	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	74	MET	0	-0.038	-0.024	20.488	0.020	0.020	0.000	0.000	0.000	0.000
37	A	75	LYS	1	0.920	0.960	18.747	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	76	THR	0	0.026	0.022	24.145	0.010	0.010	0.000	0.000	0.000	0.000
39	A	77	ALA	0	-0.016	-0.017	23.802	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	78	ASN	0	-0.011	-0.006	25.386	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	79	GLY	0	0.016	0.015	28.597	0.003	0.003	0.000	0.000	0.000	0.000
42	A	80	ASN	0	0.002	0.006	27.675	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	81	VAL	0	0.019	0.009	25.532	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	82	VAL	0	-0.022	-0.010	21.343	0.008	0.008	0.000	0.000	0.000	0.000
45	A	83	ARG	1	0.913	0.931	19.287	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	84	PHE	0	-0.036	-0.013	16.304	0.024	0.024	0.000	0.000	0.000	0.000
47	A	85	PHE	0	0.013	-0.006	13.081	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	86	GLU	-1	-0.838	-0.887	12.762	-0.172	-0.172	0.000	0.000	0.000	0.000
49	A	87	VAL	0	0.035	0.017	7.082	0.012	0.012	0.000	0.000	0.000	0.000
50	A	88	MET	0	-0.055	-0.017	10.364	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	89	LYS	1	0.891	0.914	8.813	1.475	1.475	0.000	0.000	0.000	0.000
52	A	90	GLY	0	-0.021	-0.011	11.745	0.047	0.047	0.000	0.000	0.000	0.000
53	A	91	ASP	-1	-0.912	-0.960	15.368	-0.403	-0.403	0.000	0.000	0.000	0.000
54	A	92	ASN	0	-0.044	-0.017	14.712	0.087	0.087	0.000	0.000	0.000	0.000
55	A	93	VAL	0	-0.011	-0.007	12.270	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	94	ALA	0	0.027	0.012	7.828	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	95	MET	0	0.026	-0.004	3.390	-0.080	0.125	0.008	-0.037	-0.177	0.000
58	A	96	VAL	0	-0.029	0.010	9.178	0.018	0.018	0.000	0.000	0.000	0.000
59	A	97	ILE	0	0.026	0.023	8.339	0.044	0.044	0.000	0.000	0.000	0.000
60	A	98	ASN	0	0.018	-0.011	12.061	-0.054	-0.054	0.000	0.000	0.000	0.000
61	A	99	GLY	0	0.107	0.025	14.804	0.050	0.050	0.000	0.000	0.000	0.000
62	A	100	ASP	-1	-0.920	-0.971	17.292	0.113	0.113	0.000	0.000	0.000	0.000
63	A	101	GLN	0	-0.045	-0.029	19.636	0.044	0.044	0.000	0.000	0.000	0.000
64	A	102	GLY	0	0.001	0.009	20.244	0.005	0.005	0.000	0.000	0.000	0.000
65	A	103	THR	0	-0.050	-0.006	16.453	0.013	0.013	0.000	0.000	0.000	0.000
66	A	104	ILE	0	0.061	0.048	10.657	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	105	SER	0	-0.023	-0.023	14.181	0.032	0.032	0.000	0.000	0.000	0.000
68	A	106	ARG	1	0.760	0.838	13.399	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	107	ILE	0	0.011	0.014	7.290	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	108	ASP	-1	-0.789	-0.863	10.297	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	109	VAL	0	0.033	0.003	5.548	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	110	LEU	0	-0.011	-0.031	8.354	0.052	0.052	0.000	0.000	0.000	0.000
73	A	111	ASP	-1	-0.761	-0.845	6.401	-1.934	-1.934	0.000	0.000	0.000	0.000
74	A	112	SER	0	-0.029	-0.028	7.524	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	113	ASP	-1	-0.906	-0.951	6.243	-1.499	-1.499	0.000	0.000	0.000	0.000
76	A	114	ILE	0	-0.025	0.008	2.378	-1.704	-1.222	2.238	-0.449	-2.271	-0.001
77	A	115	PRO	0	-0.066	-0.024	4.672	0.602	0.821	-0.001	-0.028	-0.189	0.000
78	A	116	ALA	0	0.052	0.008	5.685	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	117	ASP	-1	-0.929	-0.980	7.874	0.821	0.821	0.000	0.000	0.000	0.000
80	A	118	THR	0	-0.002	-0.021	9.293	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	119	GLY	0	-0.052	-0.023	11.071	-0.025	-0.025	0.000	0.000	0.000	0.000
82	A	120	VAL	0	-0.030	0.008	12.042	-0.100	-0.100	0.000	0.000	0.000	0.000
83	A	121	LYS	1	0.986	0.993	9.953	0.307	0.307	0.000	0.000	0.000	0.000
84	A	122	ILE	0	0.059	0.042	9.740	0.118	0.118	0.000	0.000	0.000	0.000
85	A	123	GLY	0	-0.025	-0.017	12.355	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	124	THR	0	-0.062	-0.048	13.981	0.038	0.038	0.000	0.000	0.000	0.000
87	A	125	PRO	0	-0.009	0.000	16.464	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	126	PHE	0	0.042	0.002	19.946	0.019	0.019	0.000	0.000	0.000	0.000
89	A	127	SER	0	-0.011	-0.007	21.390	0.013	0.013	0.000	0.000	0.000	0.000
90	A	128	ASP	-1	-0.936	-0.968	19.759	-0.061	-0.061	0.000	0.000	0.000	0.000
91	A	129	LEU	0	-0.084	-0.037	16.379	0.019	0.019	0.000	0.000	0.000	0.000
92	A	130	TYR	0	-0.022	-0.025	18.888	0.012	0.012	0.000	0.000	0.000	0.000
93	A	131	SER	0	-0.013	-0.005	23.797	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	132	LYS	1	0.910	0.947	26.824	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	133	ALA	0	0.075	0.028	25.756	0.006	0.006	0.000	0.000	0.000	0.000
96	A	134	PHE	0	-0.035	-0.032	26.480	0.006	0.006	0.000	0.000	0.000	0.000
97	A	135	GLY	0	0.024	0.029	27.975	0.005	0.005	0.000	0.000	0.000	0.000
98	A	136	ASN	0	0.011	0.000	22.963	0.019	0.019	0.000	0.000	0.000	0.000
99	A	137	CYS	0	-0.142	-0.045	18.543	0.011	0.011	0.000	0.000	0.000	0.000
100	A	138	GLN	0	0.034	-0.008	23.244	0.009	0.009	0.000	0.000	0.000	0.000
101	A	139	LYS	1	0.809	0.900	23.374	0.029	0.029	0.000	0.000	0.000	0.000
102	A	140	ALA	0	-0.010	-0.005	20.583	0.010	0.010	0.000	0.000	0.000	0.000
103	A	141	ASP	-1	-0.791	-0.871	19.617	0.011	0.011	0.000	0.000	0.000	0.000
104	A	142	GLY	0	0.010	-0.002	21.822	0.009	0.009	0.000	0.000	0.000	0.000
105	A	143	ASP	-1	-0.842	-0.915	21.362	-0.105	-0.105	0.000	0.000	0.000	0.000
106	A	144	ASP	-1	-0.857	-0.917	23.410	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	145	ASN	0	-0.097	-0.043	26.106	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	146	ARG	1	0.807	0.896	23.512	0.108	0.108	0.000	0.000	0.000	0.000
109	A	147	ALA	0	0.017	0.012	20.053	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	148	VAL	0	-0.053	-0.023	21.468	0.016	0.016	0.000	0.000	0.000	0.000
111	A	149	GLU	-1	-0.780	-0.869	17.553	0.014	0.014	0.000	0.000	0.000	0.000
112	A	151	LYS	1	0.941	0.977	17.621	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	152	ALA	0	-0.005	0.017	14.641	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	153	GLU	-1	-0.888	-0.957	16.753	0.155	0.155	0.000	0.000	0.000	0.000
115	A	154	GLY	0	-0.012	-0.004	18.076	0.026	0.026	0.000	0.000	0.000	0.000
116	A	155	SER	0	-0.086	-0.051	14.405	0.027	0.027	0.000	0.000	0.000	0.000
117	A	156	GLN	0	-0.045	-0.039	16.805	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	157	HIS	1	0.777	0.877	13.317	-0.399	-0.399	0.000	0.000	0.000	0.000
119	A	158	ILE	0	0.033	0.032	9.994	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	159	SER	0	-0.045	-0.017	13.241	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	160	TYR	0	0.051	0.033	12.168	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	161	GLN	0	-0.026	-0.038	14.842	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	162	PHE	0	0.008	0.008	16.369	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	163	SER	0	0.027	-0.005	19.102	0.005	0.005	0.000	0.000	0.000	0.000
125	A	164	GLY	0	0.068	0.014	21.296	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	165	GLU	-1	-0.865	-0.898	24.300	-0.079	-0.079	0.000	0.000	0.000	0.000
127	A	166	TRP	0	0.013	0.008	26.468	0.004	0.004	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.830	0.888	29.613	0.065	0.065	0.000	0.000	0.000	0.000
129	A	168	GLY	0	0.020	0.017	32.602	0.003	0.003	0.000	0.000	0.000	0.000
130	A	169	PRO	0	0.013	-0.018	34.461	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	170	GLU	-1	-0.809	-0.891	31.420	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	171	GLY	0	0.009	0.016	31.194	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	172	LEU	0	-0.042	-0.022	31.623	0.006	0.006	0.000	0.000	0.000	0.000
134	A	173	MET	0	0.003	0.015	26.457	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	174	PRO	0	-0.002	0.015	27.425	0.003	0.003	0.000	0.000	0.000	0.000
136	A	175	SER	0	0.013	0.001	29.522	0.003	0.003	0.000	0.000	0.000	0.000
137	A	176	ASP	-1	-0.750	-0.898	29.128	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	177	ASP	-1	-0.869	-0.928	29.391	-0.032	-0.032	0.000	0.000	0.000	0.000
139	A	178	THR	0	-0.078	-0.031	28.694	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	179	LEU	0	0.015	0.000	24.533	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	180	LYS	1	0.858	0.945	24.871	0.032	0.032	0.000	0.000	0.000	0.000
142	A	181	ASN	0	-0.010	-0.011	24.929	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	182	TRP	0	-0.068	-0.023	22.096	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	183	LYS	1	0.952	0.983	18.223	0.197	0.197	0.000	0.000	0.000	0.000
145	A	184	VAL	0	-0.007	0.018	12.950	0.002	0.002	0.000	0.000	0.000	0.000
146	A	185	SER	0	0.000	-0.004	15.128	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	186	LYS	1	0.843	0.929	12.122	0.080	0.080	0.000	0.000	0.000	0.000
148	A	187	ILE	0	0.014	0.027	8.409	0.063	0.063	0.000	0.000	0.000	0.000
149	A	188	ILE	0	-0.051	-0.012	9.997	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	189	TRP	0	0.008	0.006	9.266	0.010	0.010	0.000	0.000	0.000	0.000
151	A	190	ARG	1	0.795	0.844	11.225	-0.115	-0.115	0.000	0.000	0.000	0.000
152	A	191	ARG	1	0.847	0.935	14.460	-0.270	-0.270	0.000	0.000	0.000	0.000

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