FMO DATABASE

FMODB ID: J3GR9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1384187.71961
FMO2-HF: Nuclear repulsion	1324800.420053
FMO2-HF: Total energy	-59387.299556
FMO2-MP2: Total energy	-59558.404093

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.
-35.886	-29.876	13.356	-9.066	-10.297	-0.068

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 : -0.006 / q_NPA : -0.025

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	-0.003	0.003	3.878	-0.701	1.331	-0.016	-1.011	-1.005	0.003
4	A	42	SER	0	0.035	-0.005	6.208	0.077	0.077	0.000	0.000	0.000	0.000
5	A	43	GLU	-1	-0.699	-0.821	8.748	0.432	0.432	0.000	0.000	0.000	0.000
6	A	44	GLN	0	-0.016	0.002	9.636	0.029	0.029	0.000	0.000	0.000	0.000
7	A	45	GLY	0	0.012	0.002	8.089	-0.088	-0.088	0.000	0.000	0.000	0.000
8	A	46	VAL	0	-0.043	-0.024	3.223	-0.556	-0.226	0.050	-0.089	-0.291	0.000
9	A	47	GLY	0	0.049	0.034	2.710	-0.818	0.392	0.324	-0.550	-0.984	-0.002
10	A	48	GLU	-1	-0.895	-0.946	3.298	1.746	1.807	0.049	0.203	-0.312	-0.001
11	A	49	LEU	0	-0.062	-0.009	5.467	-0.792	-0.792	0.000	0.000	0.000	0.000
12	A	50	THR	0	0.033	0.008	7.511	-0.095	-0.095	0.000	0.000	0.000	0.000
13	A	51	ALA	0	0.002	-0.012	10.158	-0.139	-0.139	0.000	0.000	0.000	0.000
14	A	52	SER	0	-0.018	-0.002	13.554	-0.079	-0.079	0.000	0.000	0.000	0.000
15	A	53	THR	0	-0.004	0.017	10.842	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	54	PRO	0	0.020	-0.003	13.495	-0.048	-0.048	0.000	0.000	0.000	0.000
17	A	55	LEU	0	-0.019	0.007	14.911	0.015	0.015	0.000	0.000	0.000	0.000
18	A	56	GLN	0	-0.020	-0.020	15.489	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	57	GLU	-1	-0.862	-0.918	14.723	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	58	GLN	0	0.000	-0.018	13.874	0.021	0.021	0.000	0.000	0.000	0.000
21	A	59	ALA	0	0.006	0.009	13.584	0.006	0.006	0.000	0.000	0.000	0.000
22	A	60	ILE	0	-0.007	-0.005	9.449	0.111	0.111	0.000	0.000	0.000	0.000
23	A	61	ALA	0	-0.028	-0.021	9.159	0.072	0.072	0.000	0.000	0.000	0.000
24	A	62	ASP	-1	-0.923	-0.967	9.825	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	63	ALA	0	-0.057	-0.020	8.162	0.011	0.011	0.000	0.000	0.000	0.000
26	A	64	LEU	0	-0.062	-0.035	4.535	0.721	0.808	-0.001	-0.003	-0.082	0.000
27	A	65	ASP	-1	-0.866	-0.918	1.819	-30.943	-29.760	11.312	-7.142	-5.354	-0.068
28	A	66	GLY	0	0.054	0.020	3.802	-2.383	-2.040	0.001	-0.112	-0.232	-0.001
29	A	67	ASP	-1	-0.962	-0.966	6.533	-0.945	-0.945	0.000	0.000	0.000	0.000
30	A	68	TYR	0	-0.117	-0.081	4.452	0.063	0.186	-0.001	-0.002	-0.119	0.000
31	A	69	ARG	1	0.888	0.947	9.775	0.687	0.687	0.000	0.000	0.000	0.000
32	A	70	LEU	0	-0.002	0.004	11.155	0.002	0.002	0.000	0.000	0.000	0.000
33	A	71	ARG	1	0.844	0.901	13.447	0.185	0.185	0.000	0.000	0.000	0.000
34	A	72	SER	0	0.011	-0.003	15.516	0.026	0.026	0.000	0.000	0.000	0.000
35	A	73	GLY	0	0.035	0.027	18.109	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	74	MET	0	-0.049	-0.033	20.934	0.022	0.022	0.000	0.000	0.000	0.000
37	A	75	LYS	1	0.921	0.965	18.725	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	76	THR	0	0.019	0.006	24.777	0.009	0.009	0.000	0.000	0.000	0.000
39	A	77	ALA	0	0.001	0.000	24.455	0.001	0.001	0.000	0.000	0.000	0.000
40	A	78	ASN	0	-0.017	-0.013	25.452	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	79	GLY	0	0.029	0.024	28.754	0.002	0.002	0.000	0.000	0.000	0.000
42	A	80	ASN	0	-0.009	0.005	28.465	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	81	VAL	0	-0.003	-0.005	26.049	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	82	VAL	0	-0.010	0.001	22.061	0.008	0.008	0.000	0.000	0.000	0.000
45	A	83	ARG	1	0.906	0.927	19.677	-0.102	-0.102	0.000	0.000	0.000	0.000
46	A	84	PHE	0	-0.046	-0.021	16.790	0.026	0.026	0.000	0.000	0.000	0.000
47	A	85	PHE	0	0.024	-0.001	13.306	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	86	GLU	-1	-0.821	-0.881	12.882	-0.110	-0.110	0.000	0.000	0.000	0.000
49	A	87	VAL	0	0.041	0.031	7.002	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	88	MET	0	-0.047	-0.006	10.297	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	89	LYS	1	0.857	0.896	8.825	1.288	1.288	0.000	0.000	0.000	0.000
52	A	90	GLY	0	-0.014	-0.003	11.610	0.045	0.045	0.000	0.000	0.000	0.000
53	A	91	ASP	-1	-0.899	-0.949	15.277	-0.363	-0.363	0.000	0.000	0.000	0.000
54	A	92	ASN	0	-0.046	-0.030	14.736	0.077	0.077	0.000	0.000	0.000	0.000
55	A	93	VAL	0	0.001	-0.007	12.756	-0.055	-0.055	0.000	0.000	0.000	0.000
56	A	94	ALA	0	0.009	0.011	8.032	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	95	MET	0	0.014	-0.009	4.105	0.031	0.125	-0.001	-0.009	-0.083	0.000
58	A	96	VAL	0	-0.020	0.001	9.557	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	97	ILE	0	0.017	0.021	8.481	0.052	0.052	0.000	0.000	0.000	0.000
60	A	98	ASN	0	0.019	-0.001	12.425	-0.086	-0.086	0.000	0.000	0.000	0.000
61	A	99	GLY	0	0.050	0.011	14.972	0.058	0.058	0.000	0.000	0.000	0.000
62	A	100	ASP	-1	-0.864	-0.924	17.389	0.150	0.150	0.000	0.000	0.000	0.000
63	A	101	GLN	0	-0.048	-0.032	19.769	0.050	0.050	0.000	0.000	0.000	0.000
64	A	102	GLY	0	0.008	0.014	20.774	0.001	0.001	0.000	0.000	0.000	0.000
65	A	103	THR	0	-0.024	-0.007	16.310	0.013	0.013	0.000	0.000	0.000	0.000
66	A	104	ILE	0	0.047	0.028	10.653	-0.052	-0.052	0.000	0.000	0.000	0.000
67	A	105	SER	0	-0.048	-0.027	14.197	0.038	0.038	0.000	0.000	0.000	0.000
68	A	106	ARG	1	0.749	0.817	13.803	-0.114	-0.114	0.000	0.000	0.000	0.000
69	A	107	ILE	0	0.006	0.016	7.657	-0.045	-0.045	0.000	0.000	0.000	0.000
70	A	108	ASP	-1	-0.757	-0.838	10.908	0.101	0.101	0.000	0.000	0.000	0.000
71	A	109	VAL	0	0.028	0.000	6.172	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	110	LEU	0	0.003	-0.011	9.100	0.024	0.024	0.000	0.000	0.000	0.000
73	A	111	ASP	-1	-0.760	-0.849	6.415	-1.592	-1.592	0.000	0.000	0.000	0.000
74	A	112	SER	0	-0.058	-0.056	8.031	0.065	0.065	0.000	0.000	0.000	0.000
75	A	113	ASP	-1	-0.865	-0.904	6.526	-1.372	-1.372	0.000	0.000	0.000	0.000
76	A	114	ILE	0	-0.026	0.002	2.280	-1.433	-1.052	1.640	-0.337	-1.684	0.001
77	A	115	PRO	0	-0.038	-0.015	4.524	0.546	0.712	-0.001	-0.014	-0.151	0.000
78	A	116	ALA	0	0.064	0.027	6.070	0.079	0.079	0.000	0.000	0.000	0.000
79	A	117	ASP	-1	-0.840	-0.932	8.484	0.917	0.917	0.000	0.000	0.000	0.000
80	A	118	THR	0	-0.045	-0.039	9.477	-0.057	-0.057	0.000	0.000	0.000	0.000
81	A	119	GLY	0	-0.024	-0.004	11.299	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	120	VAL	0	-0.047	-0.003	12.389	-0.118	-0.118	0.000	0.000	0.000	0.000
83	A	121	LYS	1	1.005	0.997	10.213	0.305	0.305	0.000	0.000	0.000	0.000
84	A	122	ILE	0	0.056	0.048	10.005	0.090	0.090	0.000	0.000	0.000	0.000
85	A	123	GLY	0	-0.033	-0.019	12.560	-0.038	-0.038	0.000	0.000	0.000	0.000
86	A	124	THR	0	-0.054	-0.051	14.198	0.022	0.022	0.000	0.000	0.000	0.000
87	A	125	PRO	0	-0.027	-0.011	16.781	0.004	0.004	0.000	0.000	0.000	0.000
88	A	126	PHE	0	0.036	0.014	19.965	0.020	0.020	0.000	0.000	0.000	0.000
89	A	127	SER	0	-0.025	-0.036	21.999	0.013	0.013	0.000	0.000	0.000	0.000
90	A	128	ASP	-1	-0.911	-0.941	20.283	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	129	LEU	0	-0.063	-0.024	16.764	0.020	0.020	0.000	0.000	0.000	0.000
92	A	130	TYR	0	-0.010	-0.031	19.207	0.013	0.013	0.000	0.000	0.000	0.000
93	A	131	SER	0	-0.007	0.002	24.208	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	132	LYS	1	0.883	0.939	27.312	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	133	ALA	0	0.084	0.039	26.149	0.010	0.010	0.000	0.000	0.000	0.000
96	A	134	PHE	0	-0.038	-0.026	27.209	0.007	0.007	0.000	0.000	0.000	0.000
97	A	135	GLY	0	0.026	0.033	28.585	0.005	0.005	0.000	0.000	0.000	0.000
98	A	136	ASN	0	0.004	-0.016	23.742	0.021	0.021	0.000	0.000	0.000	0.000
99	A	137	CYS	0	-0.115	-0.042	19.211	0.005	0.005	0.000	0.000	0.000	0.000
100	A	138	GLN	0	0.024	0.003	23.982	0.006	0.006	0.000	0.000	0.000	0.000
101	A	139	LYS	1	0.845	0.900	24.232	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	140	ALA	0	-0.012	-0.001	20.997	0.012	0.012	0.000	0.000	0.000	0.000
103	A	141	ASP	-1	-0.795	-0.861	19.743	0.084	0.084	0.000	0.000	0.000	0.000
104	A	142	GLY	0	0.005	-0.003	22.042	0.009	0.009	0.000	0.000	0.000	0.000
105	A	143	ASP	-1	-0.813	-0.901	21.822	-0.049	-0.049	0.000	0.000	0.000	0.000
106	A	144	ASP	-1	-0.873	-0.937	23.800	0.003	0.003	0.000	0.000	0.000	0.000
107	A	145	ASN	0	-0.086	-0.031	26.344	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	146	ARG	1	0.787	0.881	23.882	0.067	0.067	0.000	0.000	0.000	0.000
109	A	147	ALA	0	0.013	0.000	20.692	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	148	VAL	0	-0.048	-0.022	21.954	0.012	0.012	0.000	0.000	0.000	0.000
111	A	149	GLU	-1	-0.793	-0.853	18.237	0.110	0.110	0.000	0.000	0.000	0.000
112	A	151	LYS	1	0.929	0.962	18.280	-0.115	-0.115	0.000	0.000	0.000	0.000
113	A	152	ALA	0	-0.008	0.018	15.084	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	153	GLU	-1	-0.853	-0.931	17.198	0.211	0.211	0.000	0.000	0.000	0.000
115	A	154	GLY	0	-0.052	-0.030	18.189	0.036	0.036	0.000	0.000	0.000	0.000
116	A	155	SER	0	-0.089	-0.050	15.048	0.026	0.026	0.000	0.000	0.000	0.000
117	A	156	GLN	0	-0.039	-0.039	17.024	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	157	HIS	1	0.768	0.877	13.738	-0.509	-0.509	0.000	0.000	0.000	0.000
119	A	158	ILE	0	0.028	0.031	10.817	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	159	SER	0	-0.064	-0.037	13.620	-0.042	-0.042	0.000	0.000	0.000	0.000
121	A	160	TYR	0	0.052	0.020	12.568	0.009	0.009	0.000	0.000	0.000	0.000
122	A	161	GLN	0	-0.035	-0.029	15.446	-0.017	-0.017	0.000	0.000	0.000	0.000
123	A	162	PHE	0	0.020	0.008	16.825	-0.032	-0.032	0.000	0.000	0.000	0.000
124	A	163	SER	0	0.019	-0.009	19.471	0.005	0.005	0.000	0.000	0.000	0.000
125	A	164	GLY	0	0.067	0.015	21.823	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	165	GLU	-1	-0.837	-0.872	24.650	-0.052	-0.052	0.000	0.000	0.000	0.000
127	A	166	TRP	0	0.009	0.014	26.816	0.005	0.005	0.000	0.000	0.000	0.000
128	A	167	ARG	1	0.823	0.873	30.035	0.037	0.037	0.000	0.000	0.000	0.000
129	A	168	GLY	0	0.029	0.021	32.989	0.005	0.005	0.000	0.000	0.000	0.000
130	A	169	PRO	0	0.011	-0.017	34.691	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	170	GLU	-1	-0.816	-0.889	31.559	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	171	GLY	0	-0.001	0.006	31.481	0.002	0.002	0.000	0.000	0.000	0.000
133	A	172	LEU	0	-0.050	-0.018	32.276	0.006	0.006	0.000	0.000	0.000	0.000
134	A	173	MET	0	0.015	0.019	27.168	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	174	PRO	0	-0.019	0.005	28.042	0.001	0.001	0.000	0.000	0.000	0.000
136	A	175	SER	0	0.032	0.018	30.347	0.004	0.004	0.000	0.000	0.000	0.000
137	A	176	ASP	-1	-0.758	-0.895	29.567	0.027	0.027	0.000	0.000	0.000	0.000
138	A	177	ASP	-1	-0.870	-0.930	29.709	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	178	THR	0	-0.062	-0.029	29.119	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	179	LEU	0	0.018	0.001	25.291	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	180	LYS	1	0.868	0.934	25.226	0.010	0.010	0.000	0.000	0.000	0.000
142	A	181	ASN	0	-0.043	-0.029	25.376	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	182	TRP	0	-0.076	-0.024	22.618	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	183	LYS	1	0.941	0.966	18.487	0.151	0.151	0.000	0.000	0.000	0.000
145	A	184	VAL	0	-0.002	0.015	13.405	0.002	0.002	0.000	0.000	0.000	0.000
146	A	185	SER	0	0.012	0.008	15.478	-0.040	-0.040	0.000	0.000	0.000	0.000
147	A	186	LYS	1	0.823	0.913	12.693	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	187	ILE	0	0.005	0.021	9.183	0.043	0.043	0.000	0.000	0.000	0.000
149	A	188	ILE	0	-0.041	-0.018	11.051	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	189	TRP	0	0.018	0.015	9.904	0.005	0.005	0.000	0.000	0.000	0.000
151	A	190	ARG	1	0.803	0.850	11.796	-0.222	-0.222	0.000	0.000	0.000	0.000
152	A	191	ARG	1	0.837	0.916	14.754	-0.323	-0.323	0.000	0.000	0.000	0.000

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