FMO DATABASE

FMODB ID: MNYZZ

Calculation Name: 3Q64-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q64

Chain ID: A

ChEMBL ID:

UniProt ID: Q98FH6

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1479844.37746
FMO2-HF: Nuclear repulsion	1419692.354566
FMO2-HF: Total energy	-60152.022895
FMO2-MP2: Total energy	-60329.612066

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
80.077	83.148	0.005	-1.315	-1.761	0.002

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.995 / q_NPA : -1.013

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	5	SER	0	0.018	0.011	3.528	1.656	4.650	0.007	-1.296	-1.705	0.002
4	A	6	VAL	0	0.001	-0.001	5.555	-4.534	-4.553	-0.001	-0.002	0.022	0.000
5	A	7	VAL	0	-0.015	0.010	9.118	0.361	0.361	0.000	0.000	0.000	0.000
6	A	8	HIS	0	0.019	0.001	11.180	-2.026	-2.026	0.000	0.000	0.000	0.000
7	A	9	SER	0	-0.032	-0.020	14.733	-0.264	-0.264	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.012	-0.010	17.728	-0.407	-0.407	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.031	0.038	21.313	0.021	0.021	0.000	0.000	0.000	0.000
10	A	12	ILE	0	-0.007	-0.019	23.897	-0.182	-0.182	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.007	0.013	26.864	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.890	-0.944	29.974	8.659	8.659	0.000	0.000	0.000	0.000
13	A	15	ARG	1	0.843	0.910	31.588	-9.614	-9.614	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.015	0.010	36.311	-0.065	-0.065	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.000	-0.003	36.044	0.098	0.098	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.071	0.026	42.113	-0.096	-0.096	0.000	0.000	0.000	0.000
17	A	19	ALA	0	0.000	0.017	44.198	-0.158	-0.158	0.000	0.000	0.000	0.000
18	A	20	PRO	0	0.065	0.053	44.841	0.140	0.140	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.048	0.016	42.927	0.072	0.072	0.000	0.000	0.000	0.000
20	A	22	SER	0	0.022	0.013	42.928	0.146	0.146	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.924	0.959	44.232	-6.505	-6.505	0.000	0.000	0.000	0.000
22	A	24	VAL	0	0.052	0.030	38.754	0.100	0.100	0.000	0.000	0.000	0.000
23	A	25	PHE	0	0.039	0.012	38.604	0.203	0.203	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.023	-0.012	39.557	0.117	0.117	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.007	-0.006	38.972	0.054	0.054	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.008	0.007	33.741	0.213	0.213	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.030	0.016	35.541	0.216	0.216	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.033	-0.012	37.955	-0.058	-0.058	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.030	0.008	37.104	0.088	0.088	0.000	0.000	0.000	0.000
30	A	32	ASP	-1	-0.890	-0.949	37.809	7.378	7.378	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.061	-0.036	40.003	0.018	0.018	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.871	0.920	30.840	-9.664	-9.664	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.884	0.950	35.078	-8.018	-8.018	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.876	0.934	35.983	-7.195	-7.195	0.000	0.000	0.000	0.000
35	A	37	TRP	0	-0.044	-0.024	32.514	0.055	0.055	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.029	0.009	27.072	0.220	0.220	0.000	0.000	0.000	0.000
37	A	39	THR	0	0.008	-0.005	30.443	0.142	0.142	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.757	-0.876	26.233	11.217	11.217	0.000	0.000	0.000	0.000
39	A	41	PRO	0	-0.030	-0.025	29.169	-0.240	-0.240	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.913	-0.953	28.106	10.173	10.173	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.153	-0.087	26.534	-0.515	-0.515	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.006	0.032	29.364	0.172	0.172	0.000	0.000	0.000	0.000
43	A	45	MET	0	0.010	-0.008	27.646	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.065	0.028	31.256	0.059	0.059	0.000	0.000	0.000	0.000
45	A	47	GLY	0	-0.038	-0.021	33.834	-0.103	-0.103	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.899	0.940	24.929	-10.574	-10.574	0.000	0.000	0.000	0.000
47	A	49	PHE	0	-0.039	-0.003	30.407	0.178	0.178	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.906	-0.947	31.211	8.146	8.146	0.000	0.000	0.000	0.000
49	A	51	MET	0	-0.036	-0.013	31.562	0.397	0.397	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.869	-0.907	33.294	8.143	8.143	0.000	0.000	0.000	0.000
51	A	53	PHE	0	0.025	0.007	34.343	0.207	0.207	0.000	0.000	0.000	0.000
52	A	54	ARG	1	0.870	0.926	34.829	-8.839	-8.839	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.044	0.026	33.578	0.264	0.264	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.043	-0.024	31.581	-0.204	-0.204	0.000	0.000	0.000	0.000
55	A	57	GLY	0	-0.060	-0.017	31.703	0.095	0.095	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.923	0.948	26.836	-10.402	-10.402	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.728	-0.828	28.544	9.694	9.694	0.000	0.000	0.000	0.000
58	A	60	VAL	0	-0.025	-0.008	25.705	0.470	0.470	0.000	0.000	0.000	0.000
59	A	61	ASN	0	0.022	-0.003	26.200	-0.500	-0.500	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.043	-0.027	24.951	0.485	0.485	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.050	0.029	24.480	-0.389	-0.389	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.033	-0.022	22.643	0.404	0.404	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.020	0.012	21.064	-0.468	-0.468	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.989	0.994	24.232	-9.307	-9.307	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.934	-0.955	24.441	10.611	10.611	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.061	-0.002	22.447	0.151	0.151	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.002	-0.023	16.821	0.120	0.120	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.013	0.001	19.956	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	71	HIS	1	0.866	0.939	18.836	-13.556	-13.556	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.004	-0.006	20.057	-0.700	-0.700	0.000	0.000	0.000	0.000
71	A	73	TYR	0	0.022	0.020	20.563	0.748	0.748	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.017	0.001	22.247	-0.798	-0.798	0.000	0.000	0.000	0.000
73	A	75	ALA	0	0.024	0.009	23.233	0.472	0.472	0.000	0.000	0.000	0.000
74	A	76	THR	0	-0.072	-0.044	25.791	-0.358	-0.358	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.026	-0.040	27.806	0.164	0.164	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.050	-0.047	26.583	-0.308	-0.308	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.849	-0.925	31.122	8.712	8.712	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.027	-0.003	34.015	0.137	0.137	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.038	-0.010	36.992	-0.204	-0.204	0.000	0.000	0.000	0.000
80	A	82	PRO	0	0.007	-0.011	40.136	0.073	0.073	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.874	-0.948	41.938	7.060	7.060	0.000	0.000	0.000	0.000
82	A	84	GLN	0	-0.047	-0.017	40.465	0.038	0.038	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.881	0.933	34.326	-8.614	-8.614	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.018	0.012	32.363	-0.138	-0.138	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.019	0.017	29.223	0.249	0.249	0.000	0.000	0.000	0.000
86	A	88	TYR	0	0.027	0.009	26.639	-0.156	-0.156	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.036	0.037	23.166	0.197	0.197	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.068	-0.063	21.035	-0.273	-0.273	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.906	-0.946	17.666	15.039	15.039	0.000	0.000	0.000	0.000
90	A	92	MET	0	0.025	0.018	17.212	-0.901	-0.901	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.009	-0.003	15.669	1.193	1.193	0.000	0.000	0.000	0.000
92	A	94	PHE	0	-0.011	-0.005	14.661	-0.954	-0.954	0.000	0.000	0.000	0.000
93	A	95	GLY	0	0.019	-0.007	15.024	0.703	0.703	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.952	-0.979	15.007	14.626	14.626	0.000	0.000	0.000	0.000
95	A	97	THR	0	-0.036	-0.006	9.748	0.790	0.790	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.933	0.967	12.196	-18.096	-18.096	0.000	0.000	0.000	0.000
97	A	99	ILE	0	0.036	0.017	11.192	1.600	1.600	0.000	0.000	0.000	0.000
98	A	100	SER	0	0.016	0.004	12.525	1.020	1.020	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.033	-0.015	14.764	-0.868	-0.868	0.000	0.000	0.000	0.000
100	A	102	SER	0	-0.032	-0.012	17.494	0.660	0.660	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.015	0.000	20.558	-0.482	-0.482	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.026	0.016	23.873	0.152	0.152	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.018	-0.013	26.533	-0.417	-0.417	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.000	0.004	29.835	0.104	0.104	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.030	-0.023	32.761	-0.415	-0.415	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.032	-0.010	35.727	0.058	0.058	0.000	0.000	0.000	0.000
107	A	109	PHE	0	-0.015	-0.004	36.512	-0.134	-0.134	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.018	0.007	41.458	0.016	0.016	0.000	0.000	0.000	0.000
109	A	111	GLU	-1	-0.921	-0.962	43.058	7.552	7.552	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.023	-0.007	45.165	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.970	-0.997	48.767	6.129	6.129	0.000	0.000	0.000	0.000
112	A	114	GLY	0	-0.003	0.010	45.884	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	115	THR	0	-0.063	-0.064	40.094	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.919	0.972	37.100	-8.230	-8.230	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.016	-0.009	33.333	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.002	-0.006	31.861	0.145	0.145	0.000	0.000	0.000	0.000
117	A	119	LEU	0	-0.004	0.002	27.291	-0.047	-0.047	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.024	-0.016	25.956	0.154	0.154	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.797	-0.882	22.821	13.169	13.169	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.017	-0.011	21.228	0.145	0.145	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.006	0.004	18.328	-0.179	-0.179	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.009	-0.002	14.373	0.598	0.598	0.000	0.000	0.000	0.000
123	A	125	PHE	0	-0.011	-0.022	12.563	-0.532	-0.532	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.013	-0.019	9.324	1.919	1.919	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.798	-0.912	4.709	35.763	35.859	-0.001	-0.017	-0.078	0.000
126	A	128	GLY	0	-0.015	0.004	6.161	0.739	0.739	0.000	0.000	0.000	0.000
127	A	129	HIS	0	-0.032	-0.011	6.697	-2.568	-2.568	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.814	-0.914	10.148	15.910	15.910	0.000	0.000	0.000	0.000
129	A	131	THR	0	-0.056	-0.027	12.731	1.225	1.225	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.025	0.000	14.158	-1.102	-1.102	0.000	0.000	0.000	0.000
131	A	133	SER	0	0.032	0.017	17.389	-0.567	-0.567	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.008	0.009	17.931	-0.854	-0.854	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.838	0.907	17.129	-16.733	-16.733	0.000	0.000	0.000	0.000
134	A	136	GLU	-1	-0.922	-0.952	20.724	12.429	12.429	0.000	0.000	0.000	0.000
135	A	137	HIS	0	-0.014	-0.009	22.970	-0.603	-0.603	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.000	-0.006	23.482	-0.538	-0.538	0.000	0.000	0.000	0.000
137	A	139	THR	0	0.006	-0.014	24.755	-0.349	-0.349	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.006	0.006	26.521	-0.497	-0.497	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.019	0.015	27.869	-0.443	-0.443	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.009	-0.011	26.066	-0.405	-0.405	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.016	-0.014	30.140	-0.382	-0.382	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.832	-0.903	32.540	9.263	9.263	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.057	-0.021	31.206	-0.317	-0.317	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.051	-0.017	34.443	-0.291	-0.291	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.888	-0.961	36.287	7.765	7.765	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.048	0.036	38.091	-0.248	-0.248	0.000	0.000	0.000	0.000
147	A	149	PHE	0	-0.045	-0.030	38.572	-0.267	-0.267	0.000	0.000	0.000	0.000
148	A	150	LEU	0	-0.013	-0.012	39.886	-0.250	-0.250	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.876	-0.913	42.411	7.127	7.127	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.887	0.932	41.914	-7.454	-7.454	0.000	0.000	0.000	0.000
151	A	153	THR	0	-0.045	-0.031	43.118	-0.157	-0.157	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.069	-0.039	45.836	-0.166	-0.166	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.068	-0.026	48.377	-0.165	-0.165	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.996	-0.981	46.638	6.577	6.577	0.000	0.000	0.000	0.000
155	A	157	HIS	0	-0.045	-0.019	50.868	-0.055	-0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)