FMO DATABASE

FMODB ID: 531LZ

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	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	-1842150.620895
FMO2-HF: Nuclear repulsion	1773554.320172
FMO2-HF: Total energy	-68596.300723
FMO2-MP2: Total energy	-68795.07145

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.
-24.062	-12.139	17.126	-10.078	-18.973	-0.041

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 : 0.035 / q_NPA : 0.016

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	0.016	0.022	3.796	-0.253	2.053	-0.024	-1.106	-1.177	0.002
4	B	4	THR	0	-0.031	-0.024	5.523	-0.332	-0.332	0.000	0.000	0.000	0.000
5	B	5	ILE	0	-0.018	-0.011	9.239	0.212	0.212	0.000	0.000	0.000	0.000
6	B	6	THR	0	-0.022	-0.020	12.281	-0.092	-0.092	0.000	0.000	0.000	0.000
7	B	7	TYR	0	-0.021	-0.014	15.725	0.049	0.049	0.000	0.000	0.000	0.000
8	B	8	THR	0	0.012	-0.021	19.162	-0.027	-0.027	0.000	0.000	0.000	0.000
9	B	9	GLN	0	-0.003	0.018	22.528	-0.014	-0.014	0.000	0.000	0.000	0.000
10	B	10	PRO	0	0.039	0.000	25.324	0.005	0.005	0.000	0.000	0.000	0.000
11	B	11	PRO	0	-0.048	0.033	27.185	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	12	ALA	0	0.074	0.033	21.986	0.011	0.011	0.000	0.000	0.000	0.000
13	B	13	THR	0	-0.033	-0.034	21.764	0.013	0.013	0.000	0.000	0.000	0.000
14	B	14	ASP	-1	-0.833	-0.936	22.727	0.085	0.085	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.045	-0.025	15.430	0.024	0.024	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.012	0.000	18.821	0.025	0.025	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.036	-0.024	20.138	0.012	0.012	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.001	-0.002	19.604	0.023	0.023	0.000	0.000	0.000	0.000
19	B	19	LEU	0	-0.032	-0.017	13.811	0.053	0.053	0.000	0.000	0.000	0.000
20	B	20	HIS	0	-0.073	-0.028	17.168	-0.002	-0.002	0.000	0.000	0.000	0.000
21	B	21	LYS	1	0.871	0.948	15.092	-0.235	-0.235	0.000	0.000	0.000	0.000
22	B	22	ASN	0	0.011	0.009	18.397	-0.026	-0.026	0.000	0.000	0.000	0.000
23	B	23	PRO	0	0.093	0.034	18.762	-0.021	-0.021	0.000	0.000	0.000	0.000
24	B	24	SER	0	-0.042	-0.021	19.660	-0.036	-0.036	0.000	0.000	0.000	0.000
25	B	25	ARG	1	0.867	0.924	20.142	0.025	0.025	0.000	0.000	0.000	0.000
26	B	26	PRO	0	0.045	0.038	15.435	0.021	0.021	0.000	0.000	0.000	0.000
27	B	27	GLN	0	-0.013	0.000	14.569	0.040	0.040	0.000	0.000	0.000	0.000
28	B	28	THR	0	0.013	0.000	11.535	-0.095	-0.095	0.000	0.000	0.000	0.000
29	B	29	PHE	0	-0.071	-0.037	11.918	0.087	0.087	0.000	0.000	0.000	0.000
30	B	30	GLU	-1	-0.848	-0.920	11.653	-0.077	-0.077	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.063	-0.047	8.968	0.088	0.088	0.000	0.000	0.000	0.000
32	B	32	ASN	0	0.004	-0.005	12.785	-0.147	-0.147	0.000	0.000	0.000	0.000
33	B	33	HIS	0	-0.005	-0.011	11.728	0.182	0.182	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.129	0.069	8.899	0.067	0.067	0.000	0.000	0.000	0.000
35	B	35	LYS	1	0.886	0.949	8.326	0.353	0.353	0.000	0.000	0.000	0.000
36	B	36	ALA	0	0.036	0.025	7.032	-0.072	-0.072	0.000	0.000	0.000	0.000
37	B	37	HIS	0	-0.031	-0.011	7.494	0.113	0.113	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.003	0.001	8.908	-0.111	-0.111	0.000	0.000	0.000	0.000
39	B	39	PHE	0	0.004	-0.012	10.449	0.050	0.050	0.000	0.000	0.000	0.000
40	B	40	TYR	0	0.041	0.012	13.351	0.005	0.005	0.000	0.000	0.000	0.000
41	B	41	PRO	0	-0.042	-0.003	13.280	0.013	0.013	0.000	0.000	0.000	0.000
42	B	42	GLU	-1	-0.833	-0.913	16.365	-0.138	-0.138	0.000	0.000	0.000	0.000
43	B	43	ALA	0	0.000	-0.009	18.726	0.030	0.030	0.000	0.000	0.000	0.000
44	B	44	THR	0	0.026	0.017	21.323	0.011	0.011	0.000	0.000	0.000	0.000
45	B	45	SER	0	0.037	-0.007	24.058	0.013	0.013	0.000	0.000	0.000	0.000
46	B	46	GLU	-1	-0.892	-0.935	25.815	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.881	0.930	18.567	0.108	0.108	0.000	0.000	0.000	0.000
48	B	48	CYS	0	-0.087	-0.011	19.192	-0.011	-0.011	0.000	0.000	0.000	0.000
49	B	49	THR	0	0.039	0.017	13.464	0.045	0.045	0.000	0.000	0.000	0.000
50	B	50	VAL	0	-0.026	0.008	11.197	-0.053	-0.053	0.000	0.000	0.000	0.000
51	B	51	ALA	0	0.005	-0.017	9.456	0.006	0.006	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.018	-0.020	6.440	0.142	0.142	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.010	-0.002	4.708	-0.386	-0.336	-0.001	-0.026	-0.023	0.000
54	B	54	LEU	0	-0.049	-0.029	2.082	-0.402	1.674	2.071	-1.485	-2.662	0.006
55	B	55	ASP	-1	-0.913	-0.954	2.916	-4.840	-3.178	0.168	-0.928	-0.903	-0.010
56	B	56	ILE	0	-0.035	-0.021	4.486	0.511	0.728	-0.001	-0.021	-0.196	0.000
57	B	57	ASP	-1	-0.936	-0.959	7.088	-0.271	-0.271	0.000	0.000	0.000	0.000
58	B	87	SER	0	0.076	0.025	4.923	-0.024	-0.024	0.000	0.000	0.000	0.000
59	B	88	PHE	0	0.022	0.014	4.870	0.083	0.083	0.000	0.000	0.000	0.000
60	B	89	MET	0	0.095	0.041	2.073	-1.893	-3.144	6.167	-1.242	-3.674	0.011
61	B	90	SER	0	-0.014	-0.004	4.866	-1.154	-1.061	0.000	-0.043	-0.049	0.000
62	B	91	VAL	0	-0.022	-0.011	8.029	-0.558	-0.558	0.000	0.000	0.000	0.000
63	B	92	ALA	0	0.028	0.015	6.689	-0.418	-0.418	0.000	0.000	0.000	0.000
64	B	93	ILE	0	0.016	-0.003	6.557	-0.451	-0.451	0.000	0.000	0.000	0.000
65	B	94	SER	0	-0.062	-0.025	9.533	-0.371	-0.371	0.000	0.000	0.000	0.000
66	B	95	ARG	1	0.890	0.955	12.075	-0.551	-0.551	0.000	0.000	0.000	0.000
67	B	96	VAL	0	-0.082	-0.035	10.731	-0.170	-0.170	0.000	0.000	0.000	0.000
68	B	97	PHE	0	0.028	-0.004	9.462	-0.138	-0.138	0.000	0.000	0.000	0.000
69	B	98	GLY	0	0.074	0.040	14.085	0.018	0.018	0.000	0.000	0.000	0.000
70	B	99	THR	0	-0.011	-0.016	16.672	0.000	0.000	0.000	0.000	0.000	0.000
71	B	100	ALA	0	0.102	0.105	16.191	-0.014	-0.014	0.000	0.000	0.000	0.000
72	B	101	MET	0	-0.034	-0.009	13.255	0.012	0.012	0.000	0.000	0.000	0.000
73	B	102	SER	0	-0.140	-0.106	17.366	-0.036	-0.036	0.000	0.000	0.000	0.000
74	B	103	GLY	0	0.039	0.009	20.515	-0.025	-0.025	0.000	0.000	0.000	0.000
75	B	104	LYS	1	0.886	0.952	22.114	-0.288	-0.288	0.000	0.000	0.000	0.000
76	B	105	CYS	0	0.034	0.016	22.649	0.006	0.006	0.000	0.000	0.000	0.000
77	B	106	LYS	1	0.926	0.967	24.703	-0.132	-0.132	0.000	0.000	0.000	0.000
78	B	107	GLU	-1	-0.904	-0.963	25.774	0.118	0.118	0.000	0.000	0.000	0.000
79	B	108	LYS	1	0.945	0.972	25.744	-0.096	-0.096	0.000	0.000	0.000	0.000
80	B	109	PRO	0	-0.008	0.014	26.660	0.017	0.017	0.000	0.000	0.000	0.000
81	B	110	GLU	-1	-0.827	-0.940	27.875	0.138	0.138	0.000	0.000	0.000	0.000
82	B	111	LEU	0	-0.004	-0.002	24.246	0.010	0.010	0.000	0.000	0.000	0.000
83	B	112	ALA	0	-0.004	0.006	22.840	0.021	0.021	0.000	0.000	0.000	0.000
84	B	113	ALA	0	-0.064	-0.020	23.649	0.030	0.030	0.000	0.000	0.000	0.000
85	B	114	ILE	0	-0.017	0.007	25.583	0.005	0.005	0.000	0.000	0.000	0.000
86	B	115	LYS	1	0.895	0.946	23.076	-0.178	-0.178	0.000	0.000	0.000	0.000
87	B	116	LEU	0	-0.010	-0.006	20.891	-0.028	-0.028	0.000	0.000	0.000	0.000
88	B	117	PRO	0	0.044	0.021	21.121	0.026	0.026	0.000	0.000	0.000	0.000
89	B	118	LEU	0	-0.061	-0.026	16.280	-0.014	-0.014	0.000	0.000	0.000	0.000
90	B	119	LYS	1	1.002	0.999	15.260	-0.041	-0.041	0.000	0.000	0.000	0.000
91	B	120	ALA	0	-0.007	0.000	10.372	-0.010	-0.010	0.000	0.000	0.000	0.000
92	B	121	LYS	1	0.934	0.969	8.590	0.411	0.411	0.000	0.000	0.000	0.000
93	B	122	ILE	0	0.051	0.024	3.693	-0.470	0.084	0.276	-0.142	-0.688	0.000
94	B	123	MET	0	-0.034	-0.017	4.293	-0.392	0.002	-0.001	-0.088	-0.305	0.000
95	B	124	MET	0	-0.002	-0.002	2.232	-4.441	-3.598	4.882	-2.376	-3.348	-0.027
96	B	125	LEU	0	0.026	0.017	2.504	-5.678	-2.160	2.553	-2.254	-3.817	-0.022
97	B	126	PRO	0	-0.004	0.009	2.644	-0.163	0.201	0.774	-0.081	-1.057	-0.001
98	B	127	CYS	0	0.034	0.030	5.419	0.195	0.195	0.000	0.000	0.000	0.000
99	B	128	LYS	1	0.969	0.965	8.064	0.164	0.164	0.000	0.000	0.000	0.000
100	B	129	GLY	0	0.011	0.007	11.318	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	130	GLY	0	0.087	0.019	12.192	0.024	0.024	0.000	0.000	0.000	0.000
102	B	131	GLU	-1	-0.876	-0.959	12.241	0.036	0.036	0.000	0.000	0.000	0.000
103	B	132	GLU	-1	-0.896	-0.952	13.756	0.141	0.141	0.000	0.000	0.000	0.000
104	B	133	ILE	0	-0.056	-0.027	11.615	0.032	0.032	0.000	0.000	0.000	0.000
105	B	134	ILE	0	0.020	0.002	9.489	0.090	0.090	0.000	0.000	0.000	0.000
106	B	135	TYR	0	0.018	0.004	12.253	0.088	0.088	0.000	0.000	0.000	0.000
107	B	136	ARG	1	0.862	0.910	15.748	-0.198	-0.198	0.000	0.000	0.000	0.000
108	B	137	LEU	0	-0.030	-0.010	10.933	0.010	0.010	0.000	0.000	0.000	0.000
109	B	138	PHE	0	-0.006	-0.010	8.931	0.068	0.068	0.000	0.000	0.000	0.000
110	B	139	GLU	-1	-0.853	-0.928	14.860	0.184	0.184	0.000	0.000	0.000	0.000
111	B	140	PRO	0	-0.057	-0.022	17.719	-0.020	-0.020	0.000	0.000	0.000	0.000
112	B	141	LEU	0	-0.079	-0.032	15.398	-0.008	-0.008	0.000	0.000	0.000	0.000
113	B	142	GLY	0	-0.026	-0.006	18.994	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	143	TYR	0	-0.118	-0.071	15.020	-0.013	-0.013	0.000	0.000	0.000	0.000
115	B	144	LYS	1	0.995	0.996	17.999	-0.100	-0.100	0.000	0.000	0.000	0.000
116	B	145	VAL	0	-0.024	-0.032	13.612	0.034	0.034	0.000	0.000	0.000	0.000
117	B	146	ASP	-1	-0.971	-0.974	14.408	-0.072	-0.072	0.000	0.000	0.000	0.000
118	B	147	VAL	0	-0.006	0.003	11.412	0.064	0.064	0.000	0.000	0.000	0.000
119	B	148	GLU	-1	-0.872	-0.922	11.362	-0.470	-0.470	0.000	0.000	0.000	0.000
120	B	149	GLY	0	0.012	-0.004	10.612	-0.048	-0.048	0.000	0.000	0.000	0.000
121	B	150	TYR	0	-0.062	-0.047	6.992	-0.199	-0.199	0.000	0.000	0.000	0.000
122	B	163	ARG	0	-0.030	0.055	10.420	0.027	0.027	0.000	0.000	0.000	0.000
123	B	164	TYR	0	-0.027	-0.015	4.768	-0.106	0.028	-0.001	-0.006	-0.127	0.000
124	B	165	TYR	0	-0.084	-0.107	6.519	0.140	0.140	0.000	0.000	0.000	0.000
125	B	166	THR	0	-0.027	-0.001	5.977	-0.289	-0.289	0.000	0.000	0.000	0.000
126	B	167	VAL	0	0.041	0.042	7.494	0.037	0.037	0.000	0.000	0.000	0.000
127	B	168	SER	0	-0.032	-0.020	9.201	0.043	0.043	0.000	0.000	0.000	0.000
128	B	169	LEU	0	-0.011	0.007	10.491	0.019	0.019	0.000	0.000	0.000	0.000
129	B	170	GLU	-1	-0.935	-0.982	13.995	0.068	0.068	0.000	0.000	0.000	0.000
130	B	171	GLY	0	0.046	0.023	17.308	0.002	0.002	0.000	0.000	0.000	0.000
131	B	172	GLU	-1	-0.937	-0.966	19.600	0.150	0.150	0.000	0.000	0.000	0.000
132	B	173	VAL	0	0.010	0.016	16.976	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	174	ARG	1	0.879	0.918	20.411	-0.351	-0.351	0.000	0.000	0.000	0.000
134	B	175	VAL	0	0.068	0.023	16.258	0.050	0.050	0.000	0.000	0.000	0.000
135	B	176	ARG	1	0.882	0.941	16.071	-0.252	-0.252	0.000	0.000	0.000	0.000
136	B	177	ASP	-1	-0.808	-0.891	16.500	0.497	0.497	0.000	0.000	0.000	0.000
137	B	178	LEU	0	0.024	0.038	12.458	0.070	0.070	0.000	0.000	0.000	0.000
138	B	179	LEU	0	-0.031	-0.032	11.448	0.185	0.185	0.000	0.000	0.000	0.000
139	B	180	ASN	0	0.041	0.018	11.558	0.303	0.303	0.000	0.000	0.000	0.000
140	B	181	HIS	0	0.094	0.074	12.763	0.125	0.125	0.000	0.000	0.000	0.000
141	B	182	ILE	0	0.028	0.025	6.659	0.119	0.119	0.000	0.000	0.000	0.000
142	B	183	TYR	0	-0.071	-0.034	7.988	0.388	0.388	0.000	0.000	0.000	0.000
143	B	184	VAL	0	0.010	0.002	9.660	0.063	0.063	0.000	0.000	0.000	0.000
144	B	185	LEU	0	0.015	0.004	9.919	-0.042	-0.042	0.000	0.000	0.000	0.000
145	B	186	ILE	0	-0.006	0.003	3.422	-0.733	0.030	0.263	-0.215	-0.811	0.000
146	B	187	PRO	0	-0.072	-0.054	5.565	-0.536	-0.536	0.000	0.000	0.000	0.000
147	B	188	VAL	0	0.004	0.009	7.161	-0.236	-0.236	0.000	0.000	0.000	0.000
148	B	189	LEU	0	-0.028	-0.001	6.325	-0.129	-0.129	0.000	0.000	0.000	0.000
149	B	190	ASP	-1	-0.970	-0.973	4.153	-1.308	-1.108	0.000	-0.065	-0.136	0.000
150	B	202	ILE	0	0.032	0.005	19.088	0.021	0.021	0.000	0.000	0.000	0.000
151	B	203	ASP	-1	-0.801	-0.912	19.726	0.414	0.414	0.000	0.000	0.000	0.000
152	B	204	LYS	1	0.910	0.965	12.140	-0.915	-0.915	0.000	0.000	0.000	0.000
153	B	205	LEU	0	0.039	0.023	15.767	0.040	0.040	0.000	0.000	0.000	0.000
154	B	206	PHE	0	-0.030	-0.004	17.408	-0.020	-0.020	0.000	0.000	0.000	0.000
155	B	207	GLN	0	-0.031	-0.030	19.115	0.030	0.030	0.000	0.000	0.000	0.000
156	B	208	HIS	1	0.837	0.910	15.425	-0.745	-0.745	0.000	0.000	0.000	0.000
157	B	209	GLY	0	0.069	0.049	16.982	0.047	0.047	0.000	0.000	0.000	0.000
158	B	210	GLU	-1	-0.972	-0.995	18.626	0.323	0.323	0.000	0.000	0.000	0.000
159	B	211	GLY	0	-0.027	-0.010	21.209	0.010	0.010	0.000	0.000	0.000	0.000
160	B	212	TRP	0	-0.006	-0.023	14.941	0.010	0.010	0.000	0.000	0.000	0.000
161	B	213	LEU	0	0.003	0.026	17.923	-0.016	-0.016	0.000	0.000	0.000	0.000
162	B	214	VAL	0	-0.024	-0.022	20.424	-0.020	-0.020	0.000	0.000	0.000	0.000
163	B	215	ASP	-1	-0.913	-0.969	23.945	0.233	0.233	0.000	0.000	0.000	0.000
164	B	216	HIS	0	-0.001	0.003	16.612	-0.035	-0.035	0.000	0.000	0.000	0.000
165	B	217	PRO	0	0.010	0.002	20.804	-0.007	-0.007	0.000	0.000	0.000	0.000
166	B	218	GLU	-1	-0.783	-0.873	17.374	0.243	0.243	0.000	0.000	0.000	0.000
167	B	219	LYS	1	0.844	0.922	18.187	-0.244	-0.244	0.000	0.000	0.000	0.000
168	B	220	GLU	-1	-0.974	-0.977	19.557	0.272	0.272	0.000	0.000	0.000	0.000
169	B	221	LEU	0	-0.021	0.006	14.654	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	222	ILE	0	-0.060	-0.029	14.157	0.035	0.035	0.000	0.000	0.000	0.000
171	B	223	THR	0	-0.065	-0.038	15.475	0.034	0.034	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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