FMO DATABASE

FMODB ID: VR311

Calculation Name: 4DQZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DQZ

Chain ID: B

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1843081.179838
FMO2-HF: Nuclear repulsion	1774483.122136
FMO2-HF: Total energy	-68598.057702
FMO2-MP2: Total energy	-68796.77718

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-26.235	-14.736	15.054	-8.896	-17.656	-0.024

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.021

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	B	3	LEU	0	0.021	0.022	3.890	0.707	2.431	-0.011	-0.803	-0.909	0.000
4	B	4	THR	0	-0.060	-0.027	6.166	-0.563	-0.563	0.000	0.000	0.000	0.000
5	B	5	ILE	0	0.030	0.008	9.937	0.194	0.194	0.000	0.000	0.000	0.000
6	B	6	THR	0	-0.023	-0.007	13.110	-0.141	-0.141	0.000	0.000	0.000	0.000
7	B	7	TYR	0	0.008	0.013	16.678	0.040	0.040	0.000	0.000	0.000	0.000
8	B	8	THR	0	0.014	-0.008	20.231	-0.026	-0.026	0.000	0.000	0.000	0.000
9	B	9	GLN	0	0.026	0.020	23.469	-0.014	-0.014	0.000	0.000	0.000	0.000
10	B	10	PRO	0	-0.001	0.023	26.460	0.010	0.010	0.000	0.000	0.000	0.000
11	B	11	PRO	0	-0.055	-0.008	28.131	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	12	ALA	0	0.055	0.016	23.083	0.018	0.018	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.018	-0.012	22.595	0.017	0.017	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.800	-0.894	23.069	0.164	0.164	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.006	-0.003	16.362	0.028	0.028	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.019	0.005	19.222	0.040	0.040	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.042	-0.020	20.559	0.017	0.017	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.027	0.011	20.394	0.028	0.028	0.000	0.000	0.000	0.000
19	B	19	LEU	0	0.002	0.001	14.357	0.054	0.054	0.000	0.000	0.000	0.000
20	B	20	HIS	0	-0.086	-0.042	17.190	0.010	0.010	0.000	0.000	0.000	0.000
21	B	21	LYS	1	0.821	0.917	15.013	-0.434	-0.434	0.000	0.000	0.000	0.000
22	B	22	ASN	0	0.042	0.018	18.418	-0.033	-0.033	0.000	0.000	0.000	0.000
23	B	23	PRO	0	0.083	0.032	19.099	-0.014	-0.014	0.000	0.000	0.000	0.000
24	B	24	SER	0	-0.033	-0.001	20.176	-0.027	-0.027	0.000	0.000	0.000	0.000
25	B	25	ARG	1	0.878	0.930	20.777	-0.076	-0.076	0.000	0.000	0.000	0.000
26	B	26	PRO	0	0.031	0.025	15.754	0.036	0.036	0.000	0.000	0.000	0.000
27	B	27	GLN	0	0.000	0.005	15.089	0.042	0.042	0.000	0.000	0.000	0.000
28	B	28	THR	0	-0.008	-0.010	11.709	-0.093	-0.093	0.000	0.000	0.000	0.000
29	B	29	PHE	0	-0.053	-0.015	12.007	0.025	0.025	0.000	0.000	0.000	0.000
30	B	30	GLU	-1	-0.750	-0.857	11.605	0.119	0.119	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.045	-0.022	9.073	0.106	0.106	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.002	-0.006	12.565	-0.146	-0.146	0.000	0.000	0.000	0.000
33	B	33	HIS	0	0.020	0.011	10.457	0.124	0.124	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.089	0.047	8.646	0.014	0.014	0.000	0.000	0.000	0.000
35	B	35	LYS	1	0.781	0.882	7.806	0.097	0.097	0.000	0.000	0.000	0.000
36	B	36	ALA	0	0.025	0.011	6.946	0.190	0.190	0.000	0.000	0.000	0.000
37	B	37	HIS	0	-0.017	-0.012	7.490	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.015	-0.014	9.186	-0.034	-0.034	0.000	0.000	0.000	0.000
39	B	39	PHE	0	0.008	-0.004	10.343	0.001	0.001	0.000	0.000	0.000	0.000
40	B	40	TYR	0	0.038	0.000	13.728	0.069	0.069	0.000	0.000	0.000	0.000
41	B	41	PRO	0	-0.042	-0.005	13.629	-0.013	-0.013	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.789	-0.869	16.569	-0.039	-0.039	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.012	-0.017	19.163	0.041	0.041	0.000	0.000	0.000	0.000
44	B	44	THR	0	0.011	0.007	21.837	0.006	0.006	0.000	0.000	0.000	0.000
45	B	45	SER	0	0.004	-0.014	24.916	0.013	0.013	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.863	-0.928	26.547	0.049	0.049	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.867	0.907	18.506	0.027	0.027	0.000	0.000	0.000	0.000
48	B	48	CYS	0	-0.110	-0.017	19.703	-0.007	-0.007	0.000	0.000	0.000	0.000
49	B	49	THR	0	0.016	-0.017	14.395	0.026	0.026	0.000	0.000	0.000	0.000
50	B	50	VAL	0	-0.008	0.002	11.706	-0.055	-0.055	0.000	0.000	0.000	0.000
51	B	51	ALA	0	-0.007	-0.024	10.028	0.006	0.006	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.012	-0.010	6.432	0.025	0.025	0.000	0.000	0.000	0.000
53	B	53	LEU	0	0.010	0.011	5.036	-0.033	-0.033	0.000	0.000	0.000	0.000
54	B	54	LEU	0	-0.050	-0.038	2.387	-1.104	0.951	1.543	-1.078	-2.520	0.006
55	B	55	ASP	-1	-0.865	-0.932	2.904	-5.635	-4.035	0.148	-0.989	-0.759	-0.011
56	B	56	ILE	0	-0.024	-0.019	3.745	0.558	0.971	0.009	-0.106	-0.316	0.000
57	B	57	ASP	-1	-0.981	-0.980	6.999	-0.464	-0.464	0.000	0.000	0.000	0.000
58	B	87	SER	0	0.078	0.021	4.720	-0.286	-0.247	-0.001	-0.002	-0.036	0.000
59	B	88	PHE	0	-0.016	-0.002	4.379	0.005	0.233	-0.001	-0.015	-0.211	0.000
60	B	89	MET	0	0.076	0.042	2.104	-2.611	-3.523	6.514	-1.659	-3.942	0.015
61	B	90	SER	0	-0.003	-0.010	4.925	-1.587	-1.447	0.005	-0.104	-0.041	0.001
62	B	91	VAL	0	-0.040	-0.008	8.244	-0.653	-0.653	0.000	0.000	0.000	0.000
63	B	92	ALA	0	0.037	0.020	6.385	-0.490	-0.490	0.000	0.000	0.000	0.000
64	B	93	ILE	0	0.014	-0.007	7.060	-0.536	-0.536	0.000	0.000	0.000	0.000
65	B	94	SER	0	-0.016	-0.031	9.775	-0.440	-0.440	0.000	0.000	0.000	0.000
66	B	95	ARG	1	0.814	0.909	11.504	-0.820	-0.820	0.000	0.000	0.000	0.000
67	B	96	VAL	0	-0.018	0.003	10.962	-0.187	-0.187	0.000	0.000	0.000	0.000
68	B	97	PHE	0	0.044	0.015	9.929	-0.155	-0.155	0.000	0.000	0.000	0.000
69	B	98	GLY	0	0.071	0.036	14.548	-0.022	-0.022	0.000	0.000	0.000	0.000
70	B	99	THR	0	-0.045	-0.026	16.670	-0.020	-0.020	0.000	0.000	0.000	0.000
71	B	100	ALA	0	0.063	0.055	16.713	-0.034	-0.034	0.000	0.000	0.000	0.000
72	B	101	MET	0	-0.033	-0.003	13.165	0.008	0.008	0.000	0.000	0.000	0.000
73	B	102	SER	0	-0.095	-0.057	17.486	-0.056	-0.056	0.000	0.000	0.000	0.000
74	B	103	GLY	0	0.008	-0.005	20.620	-0.046	-0.046	0.000	0.000	0.000	0.000
75	B	104	LYS	1	0.870	0.939	22.425	-0.410	-0.410	0.000	0.000	0.000	0.000
76	B	105	CYS	0	0.013	0.005	22.836	0.020	0.020	0.000	0.000	0.000	0.000
77	B	106	LYS	1	0.861	0.934	24.959	-0.196	-0.196	0.000	0.000	0.000	0.000
78	B	107	GLU	-1	-0.857	-0.928	26.772	0.192	0.192	0.000	0.000	0.000	0.000
79	B	108	LYS	1	0.838	0.904	25.797	-0.166	-0.166	0.000	0.000	0.000	0.000
80	B	109	PRO	0	0.011	0.018	26.834	0.022	0.022	0.000	0.000	0.000	0.000
81	B	110	GLU	-1	-0.813	-0.922	28.392	0.201	0.201	0.000	0.000	0.000	0.000
82	B	111	LEU	0	-0.008	-0.012	25.026	0.012	0.012	0.000	0.000	0.000	0.000
83	B	112	ALA	0	-0.020	-0.003	23.640	0.026	0.026	0.000	0.000	0.000	0.000
84	B	113	ALA	0	-0.056	-0.013	24.306	0.030	0.030	0.000	0.000	0.000	0.000
85	B	114	ILE	0	-0.012	-0.002	26.510	0.006	0.006	0.000	0.000	0.000	0.000
86	B	115	LYS	1	0.788	0.875	23.719	-0.228	-0.228	0.000	0.000	0.000	0.000
87	B	116	LEU	0	0.010	-0.001	21.924	-0.029	-0.029	0.000	0.000	0.000	0.000
88	B	117	PRO	0	0.000	-0.006	21.868	0.029	0.029	0.000	0.000	0.000	0.000
89	B	118	LEU	0	-0.049	-0.017	17.560	0.000	0.000	0.000	0.000	0.000	0.000
90	B	119	LYS	1	0.891	0.931	15.775	-0.171	-0.171	0.000	0.000	0.000	0.000
91	B	120	ALA	0	-0.017	-0.009	11.202	0.030	0.030	0.000	0.000	0.000	0.000
92	B	121	LYS	1	0.924	0.969	8.478	0.278	0.278	0.000	0.000	0.000	0.000
93	B	122	ILE	0	0.018	0.013	3.678	-0.334	0.168	0.128	-0.124	-0.505	0.001
94	B	123	MET	0	-0.011	-0.006	3.997	-0.457	-0.195	-0.001	-0.048	-0.213	0.000
95	B	124	MET	0	0.018	-0.005	2.424	-4.349	-2.268	2.138	-1.680	-2.539	-0.019
96	B	125	LEU	0	0.030	0.026	2.345	-5.439	-2.373	2.132	-1.892	-3.307	-0.016
97	B	126	PRO	0	-0.002	0.006	2.256	0.419	-0.241	2.357	-0.172	-1.525	-0.001
98	B	127	CYS	0	-0.003	0.010	5.200	0.222	0.285	-0.001	-0.002	-0.060	0.000
99	B	128	LYS	1	0.961	0.975	7.971	0.395	0.395	0.000	0.000	0.000	0.000
100	B	129	GLY	0	0.015	0.011	11.273	0.015	0.015	0.000	0.000	0.000	0.000
101	B	130	GLY	0	0.028	0.015	12.691	0.040	0.040	0.000	0.000	0.000	0.000
102	B	131	GLU	-1	-0.826	-0.919	12.273	-0.076	-0.076	0.000	0.000	0.000	0.000
103	B	132	GLU	-1	-0.908	-0.951	13.628	0.092	0.092	0.000	0.000	0.000	0.000
104	B	133	ILE	0	-0.043	-0.020	11.504	0.042	0.042	0.000	0.000	0.000	0.000
105	B	134	ILE	0	0.002	0.000	9.275	0.091	0.091	0.000	0.000	0.000	0.000
106	B	135	TYR	0	-0.013	-0.028	12.077	0.107	0.107	0.000	0.000	0.000	0.000
107	B	136	ARG	1	0.854	0.897	15.624	-0.110	-0.110	0.000	0.000	0.000	0.000
108	B	137	LEU	0	-0.010	-0.007	10.644	0.024	0.024	0.000	0.000	0.000	0.000
109	B	138	PHE	0	-0.023	-0.009	9.386	0.110	0.110	0.000	0.000	0.000	0.000
110	B	139	GLU	-1	-0.846	-0.934	14.953	0.174	0.174	0.000	0.000	0.000	0.000
111	B	140	PRO	0	-0.067	-0.031	17.739	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	141	LEU	0	-0.073	-0.024	15.499	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	142	GLY	0	-0.016	-0.003	19.413	0.009	0.009	0.000	0.000	0.000	0.000
114	B	143	TYR	0	-0.110	-0.073	15.634	0.000	0.000	0.000	0.000	0.000	0.000
115	B	144	LYS	1	0.901	0.934	17.957	-0.132	-0.132	0.000	0.000	0.000	0.000
116	B	145	VAL	0	-0.017	-0.014	13.931	0.025	0.025	0.000	0.000	0.000	0.000
117	B	146	ASP	-1	-0.874	-0.927	14.574	-0.040	-0.040	0.000	0.000	0.000	0.000
118	B	147	VAL	0	-0.029	-0.008	11.587	0.077	0.077	0.000	0.000	0.000	0.000
119	B	148	GLU	-1	-0.815	-0.878	11.118	-0.570	-0.570	0.000	0.000	0.000	0.000
120	B	149	GLY	0	0.031	0.008	10.937	-0.045	-0.045	0.000	0.000	0.000	0.000
121	B	150	TYR	0	-0.082	-0.052	7.210	-0.178	-0.178	0.000	0.000	0.000	0.000
122	B	163	ARG	0	-0.048	-0.022	10.726	0.120	0.120	0.000	0.000	0.000	0.000
123	B	164	TYR	0	-0.069	-0.046	4.933	-0.008	-0.008	0.000	0.000	0.000	0.000
124	B	165	TYR	0	0.052	0.014	6.615	0.230	0.230	0.000	0.000	0.000	0.000
125	B	166	THR	0	-0.074	-0.031	6.255	-0.277	-0.277	0.000	0.000	0.000	0.000
126	B	167	VAL	0	0.025	0.020	7.776	0.036	0.036	0.000	0.000	0.000	0.000
127	B	168	SER	0	-0.027	-0.024	9.256	0.150	0.150	0.000	0.000	0.000	0.000
128	B	169	LEU	0	-0.007	0.005	11.116	0.004	0.004	0.000	0.000	0.000	0.000
129	B	170	GLU	-1	-0.831	-0.917	14.427	0.125	0.125	0.000	0.000	0.000	0.000
130	B	171	GLY	0	0.049	0.027	17.872	0.000	0.000	0.000	0.000	0.000	0.000
131	B	172	GLU	-1	-0.874	-0.915	20.386	0.203	0.203	0.000	0.000	0.000	0.000
132	B	173	VAL	0	0.018	0.023	17.607	-0.012	-0.012	0.000	0.000	0.000	0.000
133	B	174	ARG	1	0.846	0.899	21.078	-0.423	-0.423	0.000	0.000	0.000	0.000
134	B	175	VAL	0	0.024	-0.001	17.353	0.055	0.055	0.000	0.000	0.000	0.000
135	B	176	ARG	1	0.892	0.951	16.685	-0.313	-0.313	0.000	0.000	0.000	0.000
136	B	177	ASP	-1	-0.792	-0.867	16.564	0.562	0.562	0.000	0.000	0.000	0.000
137	B	178	LEU	0	0.058	0.041	13.100	0.091	0.091	0.000	0.000	0.000	0.000
138	B	179	LEU	0	-0.022	-0.013	11.974	0.218	0.218	0.000	0.000	0.000	0.000
139	B	180	ASN	0	0.027	0.009	11.786	0.314	0.314	0.000	0.000	0.000	0.000
140	B	181	HIS	0	0.060	0.047	13.062	0.108	0.108	0.000	0.000	0.000	0.000
141	B	182	ILE	0	0.043	0.021	7.037	0.122	0.122	0.000	0.000	0.000	0.000
142	B	183	TYR	0	-0.077	-0.038	8.158	0.411	0.411	0.000	0.000	0.000	0.000
143	B	184	VAL	0	0.000	0.005	9.584	0.085	0.085	0.000	0.000	0.000	0.000
144	B	185	LEU	0	0.019	0.011	9.866	-0.062	-0.062	0.000	0.000	0.000	0.000
145	B	186	ILE	0	0.002	0.008	3.250	-0.732	-0.044	0.093	-0.153	-0.629	0.000
146	B	187	PRO	0	-0.037	-0.034	5.688	-0.561	-0.561	0.000	0.000	0.000	0.000
147	B	188	VAL	0	-0.005	0.018	7.286	-0.266	-0.266	0.000	0.000	0.000	0.000
148	B	189	LEU	0	-0.002	0.011	6.273	-0.114	-0.114	0.000	0.000	0.000	0.000
149	B	190	ASP	-1	-1.011	-1.013	3.923	-1.655	-1.445	0.002	-0.069	-0.144	0.000
150	B	202	ILE	0	0.036	0.015	19.128	0.022	0.022	0.000	0.000	0.000	0.000
151	B	203	ASP	-1	-0.860	-0.937	19.601	0.444	0.444	0.000	0.000	0.000	0.000
152	B	204	LYS	1	0.926	0.958	12.002	-1.038	-1.038	0.000	0.000	0.000	0.000
153	B	205	LEU	0	0.060	0.030	15.735	0.059	0.059	0.000	0.000	0.000	0.000
154	B	206	PHE	0	0.000	-0.004	17.347	-0.010	-0.010	0.000	0.000	0.000	0.000
155	B	207	GLN	0	-0.018	-0.017	18.781	0.046	0.046	0.000	0.000	0.000	0.000
156	B	208	HIS	1	0.790	0.892	15.503	-0.799	-0.799	0.000	0.000	0.000	0.000
157	B	209	GLY	0	0.089	0.049	17.112	0.048	0.048	0.000	0.000	0.000	0.000
158	B	210	GLU	-1	-0.908	-0.954	18.864	0.371	0.371	0.000	0.000	0.000	0.000
159	B	211	GLY	0	-0.020	-0.012	21.552	0.016	0.016	0.000	0.000	0.000	0.000
160	B	212	TRP	0	0.027	0.017	15.027	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	213	LEU	0	0.002	0.007	17.647	-0.013	-0.013	0.000	0.000	0.000	0.000
162	B	214	VAL	0	-0.050	-0.024	20.507	-0.022	-0.022	0.000	0.000	0.000	0.000
163	B	215	ASP	-1	-0.871	-0.946	23.816	0.253	0.253	0.000	0.000	0.000	0.000
164	B	216	HIS	0	-0.039	-0.011	16.110	-0.051	-0.051	0.000	0.000	0.000	0.000
165	B	217	PRO	0	0.025	0.008	20.537	-0.008	-0.008	0.000	0.000	0.000	0.000
166	B	218	GLU	-1	-0.799	-0.874	16.912	0.189	0.189	0.000	0.000	0.000	0.000
167	B	219	LYS	1	0.873	0.946	18.064	-0.239	-0.239	0.000	0.000	0.000	0.000
168	B	220	GLU	-1	-0.927	-0.971	19.183	0.263	0.263	0.000	0.000	0.000	0.000
169	B	221	LEU	0	-0.054	-0.010	15.260	-0.012	-0.012	0.000	0.000	0.000	0.000
170	B	222	ILE	0	-0.038	-0.021	14.033	0.036	0.036	0.000	0.000	0.000	0.000
171	B	223	THR	0	-0.091	-0.047	15.371	0.045	0.045	0.000	0.000	0.000	0.000

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