FMO DATABASE

FMODB ID: 141GZ

Calculation Name: 4DQZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DQZ

Chain ID: A

ChEMBL ID:

UniProt ID: A3DJ37

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1842153.095188
FMO2-HF: Nuclear repulsion	1773556.711704
FMO2-HF: Total energy	-68596.383484
FMO2-MP2: Total energy	-68795.143274

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:1:MET)

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

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.
-24.716	-12.64	16.841	-10.009	-18.907	-0.044

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.015

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	3	LEU	0	0.017	0.022	3.794	-0.234	2.024	-0.024	-1.075	-1.159	0.002
4	A	4	THR	0	-0.019	-0.020	5.515	-0.319	-0.319	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.026	-0.013	9.235	0.209	0.209	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.023	-0.021	12.277	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.021	-0.015	15.719	0.048	0.048	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.012	-0.021	19.158	-0.027	-0.027	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.003	0.023	22.521	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.011	0.009	25.319	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.020	0.015	27.131	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.071	0.042	21.972	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.017	-0.031	21.742	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.862	-0.949	22.714	0.093	0.093	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.044	-0.025	15.429	0.024	0.024	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.006	-0.001	18.811	0.026	0.026	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.035	-0.023	20.131	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.000	-0.002	19.613	0.023	0.023	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.029	-0.015	13.804	0.053	0.053	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.075	-0.029	17.164	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.871	0.948	15.100	-0.261	-0.261	0.000	0.000	0.000	0.000
22	A	22	ASN	0	0.011	0.009	18.401	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.095	0.034	18.761	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.045	-0.021	19.689	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.867	0.924	20.171	0.012	0.012	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.045	0.038	15.436	0.022	0.022	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.012	0.001	14.595	0.038	0.038	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.013	0.000	11.562	-0.089	-0.089	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.073	-0.039	11.956	0.078	0.078	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.848	-0.920	11.696	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.066	-0.049	9.015	0.085	0.085	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.038	-0.018	12.841	-0.149	-0.149	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.059	0.016	11.731	0.143	0.143	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.124	0.066	8.923	0.061	0.061	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.883	0.947	8.345	0.315	0.315	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.033	0.023	7.069	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	37	HIS	0	-0.029	-0.010	7.492	0.083	0.083	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.003	0.001	8.944	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.002	-0.013	10.434	0.041	0.041	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.052	0.017	13.347	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.047	-0.006	13.277	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.841	-0.919	16.371	-0.131	-0.131	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.010	0.000	18.722	0.030	0.030	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.016	0.012	21.324	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.038	-0.008	24.048	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.885	-0.934	25.810	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.881	0.932	18.560	0.101	0.101	0.000	0.000	0.000	0.000
48	A	48	CYS	0	-0.077	-0.007	19.185	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.033	0.014	13.462	0.045	0.045	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.023	0.011	11.201	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.000	-0.018	9.451	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.016	-0.019	6.460	0.140	0.140	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.011	-0.002	4.706	-0.366	-0.315	-0.001	-0.026	-0.023	0.000
54	A	54	LEU	0	-0.047	-0.028	2.151	-0.758	1.445	1.850	-1.440	-2.614	0.006
55	A	55	ASP	-1	-0.916	-0.955	2.905	-4.967	-3.257	0.171	-0.963	-0.918	-0.011
56	A	56	ILE	0	-0.035	-0.021	4.499	0.518	0.732	-0.001	-0.020	-0.194	0.000
57	A	57	ASP	-1	-0.936	-0.959	7.092	-0.308	-0.308	0.000	0.000	0.000	0.000
58	A	87	SER	0	0.076	0.024	4.951	-0.028	-0.028	0.000	0.000	0.000	0.000
59	A	88	PHE	0	0.018	0.013	4.876	0.083	0.083	0.000	0.000	0.000	0.000
60	A	89	MET	0	0.097	0.043	2.080	-1.908	-3.037	5.930	-1.199	-3.601	0.010
61	A	90	SER	0	-0.012	-0.003	4.865	-1.120	-1.033	0.000	-0.038	-0.048	0.000
62	A	91	VAL	0	-0.024	-0.012	8.064	-0.552	-0.552	0.000	0.000	0.000	0.000
63	A	92	ALA	0	0.028	0.015	6.690	-0.416	-0.416	0.000	0.000	0.000	0.000
64	A	93	ILE	0	0.016	-0.003	6.547	-0.452	-0.452	0.000	0.000	0.000	0.000
65	A	94	SER	0	-0.063	-0.026	9.531	-0.374	-0.374	0.000	0.000	0.000	0.000
66	A	95	ARG	1	0.890	0.955	12.073	-0.581	-0.581	0.000	0.000	0.000	0.000
67	A	96	VAL	0	-0.081	-0.035	10.725	-0.173	-0.173	0.000	0.000	0.000	0.000
68	A	97	PHE	0	0.030	-0.002	9.458	-0.140	-0.140	0.000	0.000	0.000	0.000
69	A	98	GLY	0	0.074	0.039	14.093	0.015	0.015	0.000	0.000	0.000	0.000
70	A	99	THR	0	-0.013	-0.018	16.673	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	100	ALA	0	0.093	0.101	16.185	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	101	MET	0	-0.034	-0.010	13.271	0.012	0.012	0.000	0.000	0.000	0.000
73	A	102	SER	0	-0.128	-0.100	17.363	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	103	GLY	0	0.036	0.008	20.512	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	104	LYS	1	0.882	0.950	22.112	-0.295	-0.295	0.000	0.000	0.000	0.000
76	A	105	CYS	0	0.039	0.020	22.646	0.007	0.007	0.000	0.000	0.000	0.000
77	A	106	LYS	1	0.927	0.967	24.700	-0.139	-0.139	0.000	0.000	0.000	0.000
78	A	107	GLU	-1	-0.903	-0.963	25.776	0.126	0.126	0.000	0.000	0.000	0.000
79	A	108	LYS	1	0.945	0.972	25.737	-0.102	-0.102	0.000	0.000	0.000	0.000
80	A	109	PRO	0	-0.006	0.014	26.646	0.017	0.017	0.000	0.000	0.000	0.000
81	A	110	GLU	-1	-0.828	-0.940	27.863	0.143	0.143	0.000	0.000	0.000	0.000
82	A	111	LEU	0	-0.003	-0.001	24.240	0.010	0.010	0.000	0.000	0.000	0.000
83	A	112	ALA	0	-0.004	0.005	22.837	0.021	0.021	0.000	0.000	0.000	0.000
84	A	113	ALA	0	-0.066	-0.020	23.644	0.030	0.030	0.000	0.000	0.000	0.000
85	A	114	ILE	0	-0.015	0.008	25.575	0.005	0.005	0.000	0.000	0.000	0.000
86	A	115	LYS	1	0.895	0.946	23.070	-0.181	-0.181	0.000	0.000	0.000	0.000
87	A	116	LEU	0	-0.011	-0.007	20.884	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	117	PRO	0	0.043	0.021	21.119	0.026	0.026	0.000	0.000	0.000	0.000
89	A	118	LEU	0	-0.061	-0.027	16.266	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	119	LYS	1	1.000	0.998	15.248	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	120	ALA	0	-0.006	0.001	10.353	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	121	LYS	1	0.936	0.970	8.575	0.407	0.407	0.000	0.000	0.000	0.000
93	A	122	ILE	0	0.049	0.022	3.672	-0.473	0.086	0.293	-0.146	-0.705	0.000
94	A	123	MET	0	-0.034	-0.016	4.287	-0.384	0.017	-0.001	-0.090	-0.309	0.000
95	A	124	MET	0	-0.001	-0.001	2.226	-4.449	-3.684	5.017	-2.405	-3.377	-0.028
96	A	125	LEU	0	0.027	0.016	2.509	-5.748	-2.235	2.544	-2.241	-3.817	-0.022
97	A	126	PRO	0	-0.007	0.007	2.633	-0.169	0.178	0.804	-0.081	-1.071	-0.001
98	A	127	CYS	0	0.033	0.029	5.414	0.202	0.202	0.000	0.000	0.000	0.000
99	A	128	LYS	1	0.968	0.963	8.056	0.193	0.193	0.000	0.000	0.000	0.000
100	A	129	GLY	0	0.010	0.007	11.314	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	130	GLY	0	0.100	0.016	12.227	0.026	0.026	0.000	0.000	0.000	0.000
102	A	131	GLU	-1	-0.872	-0.959	12.235	0.027	0.027	0.000	0.000	0.000	0.000
103	A	132	GLU	-1	-0.895	-0.951	13.742	0.136	0.136	0.000	0.000	0.000	0.000
104	A	133	ILE	0	-0.056	-0.026	11.611	0.033	0.033	0.000	0.000	0.000	0.000
105	A	134	ILE	0	0.020	0.002	9.477	0.090	0.090	0.000	0.000	0.000	0.000
106	A	135	TYR	0	0.018	0.004	12.241	0.090	0.090	0.000	0.000	0.000	0.000
107	A	136	ARG	1	0.863	0.910	15.733	-0.190	-0.190	0.000	0.000	0.000	0.000
108	A	137	LEU	0	-0.031	-0.010	10.936	0.011	0.011	0.000	0.000	0.000	0.000
109	A	138	PHE	0	-0.006	-0.009	8.926	0.068	0.068	0.000	0.000	0.000	0.000
110	A	139	GLU	-1	-0.855	-0.930	14.851	0.182	0.182	0.000	0.000	0.000	0.000
111	A	140	PRO	0	-0.057	-0.021	17.712	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	141	LEU	0	-0.079	-0.032	15.405	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	142	GLY	0	-0.024	-0.005	19.000	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	143	TYR	0	-0.118	-0.072	15.026	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	144	LYS	1	0.994	0.996	17.985	-0.101	-0.101	0.000	0.000	0.000	0.000
116	A	145	VAL	0	-0.024	-0.032	13.595	0.035	0.035	0.000	0.000	0.000	0.000
117	A	146	ASP	-1	-0.970	-0.974	14.408	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	147	VAL	0	-0.005	0.003	11.410	0.065	0.065	0.000	0.000	0.000	0.000
119	A	148	GLU	-1	-0.868	-0.919	11.355	-0.479	-0.479	0.000	0.000	0.000	0.000
120	A	149	GLY	0	0.008	-0.007	10.604	-0.050	-0.050	0.000	0.000	0.000	0.000
121	A	150	TYR	0	-0.061	-0.047	6.987	-0.205	-0.205	0.000	0.000	0.000	0.000
122	A	163	ARG	0	0.023	0.105	10.531	0.081	0.081	0.000	0.000	0.000	0.000
123	A	164	TYR	0	-0.060	-0.047	4.757	-0.095	0.039	-0.001	-0.006	-0.127	0.000
124	A	165	TYR	0	-0.117	-0.119	6.515	0.148	0.148	0.000	0.000	0.000	0.000
125	A	166	THR	0	-0.027	0.000	5.967	-0.295	-0.295	0.000	0.000	0.000	0.000
126	A	167	VAL	0	0.042	0.042	7.486	0.036	0.036	0.000	0.000	0.000	0.000
127	A	168	SER	0	-0.033	-0.021	9.197	0.047	0.047	0.000	0.000	0.000	0.000
128	A	169	LEU	0	-0.010	0.007	10.486	0.017	0.017	0.000	0.000	0.000	0.000
129	A	170	GLU	-1	-0.935	-0.982	13.977	0.073	0.073	0.000	0.000	0.000	0.000
130	A	171	GLY	0	0.046	0.024	17.299	0.001	0.001	0.000	0.000	0.000	0.000
131	A	172	GLU	-1	-0.938	-0.966	19.597	0.153	0.153	0.000	0.000	0.000	0.000
132	A	173	VAL	0	0.010	0.016	16.974	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	174	ARG	1	0.879	0.917	20.395	-0.355	-0.355	0.000	0.000	0.000	0.000
134	A	175	VAL	0	0.067	0.023	16.257	0.050	0.050	0.000	0.000	0.000	0.000
135	A	176	ARG	1	0.881	0.940	16.062	-0.257	-0.257	0.000	0.000	0.000	0.000
136	A	177	ASP	-1	-0.809	-0.890	16.509	0.501	0.501	0.000	0.000	0.000	0.000
137	A	178	LEU	0	0.028	0.039	12.460	0.069	0.069	0.000	0.000	0.000	0.000
138	A	179	LEU	0	-0.032	-0.033	11.438	0.186	0.186	0.000	0.000	0.000	0.000
139	A	180	ASN	0	0.040	0.017	11.581	0.301	0.301	0.000	0.000	0.000	0.000
140	A	181	HIS	0	0.092	0.075	12.781	0.124	0.124	0.000	0.000	0.000	0.000
141	A	182	ILE	0	0.030	0.025	6.659	0.117	0.117	0.000	0.000	0.000	0.000
142	A	183	TYR	0	-0.072	-0.035	8.003	0.382	0.382	0.000	0.000	0.000	0.000
143	A	184	VAL	0	0.010	0.003	9.688	0.057	0.057	0.000	0.000	0.000	0.000
144	A	185	LEU	0	0.015	0.004	9.920	-0.044	-0.044	0.000	0.000	0.000	0.000
145	A	186	ILE	0	-0.006	0.003	3.421	-0.732	0.031	0.260	-0.215	-0.808	0.000
146	A	187	PRO	0	-0.071	-0.055	5.554	-0.538	-0.538	0.000	0.000	0.000	0.000
147	A	188	VAL	0	0.005	0.010	7.169	-0.238	-0.238	0.000	0.000	0.000	0.000
148	A	189	LEU	0	-0.030	-0.002	6.315	-0.130	-0.130	0.000	0.000	0.000	0.000
149	A	190	ASP	-1	-0.970	-0.973	4.155	-1.353	-1.153	0.000	-0.064	-0.136	0.000
150	A	202	ILE	0	0.033	0.005	19.101	0.021	0.021	0.000	0.000	0.000	0.000
151	A	203	ASP	-1	-0.802	-0.913	19.741	0.417	0.417	0.000	0.000	0.000	0.000
152	A	204	LYS	1	0.911	0.967	12.149	-0.914	-0.914	0.000	0.000	0.000	0.000
153	A	205	LEU	0	0.041	0.024	15.765	0.040	0.040	0.000	0.000	0.000	0.000
154	A	206	PHE	0	-0.029	-0.004	17.417	-0.020	-0.020	0.000	0.000	0.000	0.000
155	A	207	GLN	0	-0.032	-0.031	19.137	0.030	0.030	0.000	0.000	0.000	0.000
156	A	208	HIS	1	0.836	0.909	15.445	-0.751	-0.751	0.000	0.000	0.000	0.000
157	A	209	GLY	0	0.068	0.048	16.999	0.047	0.047	0.000	0.000	0.000	0.000
158	A	210	GLU	-1	-0.972	-0.995	18.630	0.326	0.326	0.000	0.000	0.000	0.000
159	A	211	GLY	0	-0.027	-0.010	21.223	0.010	0.010	0.000	0.000	0.000	0.000
160	A	212	TRP	0	-0.008	-0.024	14.931	0.010	0.010	0.000	0.000	0.000	0.000
161	A	213	LEU	0	0.005	0.027	17.927	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	214	VAL	0	-0.023	-0.022	20.430	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	215	ASP	-1	-0.913	-0.969	23.951	0.233	0.233	0.000	0.000	0.000	0.000
164	A	216	HIS	0	-0.002	0.003	16.604	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	217	PRO	0	0.012	0.003	20.795	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	218	GLU	-1	-0.784	-0.874	17.369	0.238	0.238	0.000	0.000	0.000	0.000
167	A	219	LYS	1	0.842	0.920	18.185	-0.243	-0.243	0.000	0.000	0.000	0.000
168	A	220	GLU	-1	-0.973	-0.977	19.574	0.270	0.270	0.000	0.000	0.000	0.000
169	A	221	LEU	0	-0.021	0.006	14.662	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	222	ILE	0	-0.059	-0.029	14.168	0.035	0.035	0.000	0.000	0.000	0.000
171	A	223	THR	0	-0.066	-0.037	15.485	0.034	0.034	0.000	0.000	0.000	0.000

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