FMO DATABASE

FMODB ID: 49L4N

Calculation Name: 4QMF-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QMF

Chain ID: D

ChEMBL ID:

UniProt ID: P40546

Base Structure: X-ray

Registration Date: 2023-06-22

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	174
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1818777.756034
FMO2-HF: Nuclear repulsion	1748121.491817
FMO2-HF: Total energy	-70656.264216
FMO2-MP2: Total energy	-70859.213212

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(D:38:GLU)

Summations of interaction energy for fragment #1(D:38: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.
-261.124	-266.632	33.197	-13.572	-14.117	0.133

Interaction energy analysis for fragmet #1(D:38:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.842 / q_NPA : -0.905

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	D	40	SER	0	0.025	-0.007	3.878	2.236	3.511	-0.011	-0.543	-0.721	0.003
4	D	41	PHE	0	-0.038	-0.016	6.105	-2.843	-2.843	0.000	0.000	0.000	0.000
5	D	42	MET	0	0.002	0.011	9.823	0.353	0.353	0.000	0.000	0.000	0.000
6	D	43	THR	0	-0.047	-0.036	12.616	-0.962	-0.962	0.000	0.000	0.000	0.000
7	D	44	LEU	0	0.058	0.045	16.407	0.135	0.135	0.000	0.000	0.000	0.000
8	D	45	PHE	0	-0.024	-0.023	18.987	-0.232	-0.232	0.000	0.000	0.000	0.000
9	D	46	PRO	0	-0.012	0.014	21.927	-0.244	-0.244	0.000	0.000	0.000	0.000
10	D	47	LYS	1	0.983	0.964	25.313	-11.424	-11.424	0.000	0.000	0.000	0.000
11	D	48	TYR	0	0.001	-0.009	26.793	0.048	0.048	0.000	0.000	0.000	0.000
12	D	49	ARG	1	0.811	0.907	23.612	-12.303	-12.303	0.000	0.000	0.000	0.000
13	D	50	GLU	-1	-0.785	-0.866	23.371	12.053	12.053	0.000	0.000	0.000	0.000
14	D	51	SER	0	0.032	0.009	24.322	0.274	0.274	0.000	0.000	0.000	0.000
15	D	52	TYR	0	0.008	0.018	24.302	0.138	0.138	0.000	0.000	0.000	0.000
16	D	53	LEU	0	0.001	-0.003	20.170	0.201	0.201	0.000	0.000	0.000	0.000
17	D	54	LYS	1	0.903	0.927	21.326	-11.276	-11.276	0.000	0.000	0.000	0.000
18	D	55	THR	0	-0.033	-0.008	22.858	0.052	0.052	0.000	0.000	0.000	0.000
19	D	56	ILE	0	0.018	0.003	21.194	0.106	0.106	0.000	0.000	0.000	0.000
20	D	57	TRP	0	0.038	0.013	13.467	-0.124	-0.124	0.000	0.000	0.000	0.000
21	D	58	ASN	0	0.001	-0.005	17.978	1.263	1.263	0.000	0.000	0.000	0.000
22	D	59	ASP	-1	-0.857	-0.915	19.706	14.118	14.118	0.000	0.000	0.000	0.000
23	D	60	VAL	0	-0.054	-0.029	15.211	0.388	0.388	0.000	0.000	0.000	0.000
24	D	61	THR	0	-0.003	-0.025	13.865	1.305	1.305	0.000	0.000	0.000	0.000
25	D	62	ARG	1	0.914	0.961	14.752	-13.818	-13.818	0.000	0.000	0.000	0.000
26	D	63	ALA	0	-0.078	-0.045	17.032	-0.114	-0.114	0.000	0.000	0.000	0.000
27	D	64	LEU	0	-0.006	-0.018	11.281	-0.127	-0.127	0.000	0.000	0.000	0.000
28	D	65	ASP	-1	-0.798	-0.889	11.748	26.179	26.179	0.000	0.000	0.000	0.000
29	D	66	LYS	1	0.869	0.943	12.718	-16.352	-16.352	0.000	0.000	0.000	0.000
30	D	67	HIS	0	0.008	0.012	10.867	0.013	0.013	0.000	0.000	0.000	0.000
31	D	68	ASN	0	-0.044	-0.029	8.203	2.875	2.875	0.000	0.000	0.000	0.000
32	D	69	ILE	0	-0.011	0.013	7.068	6.715	6.715	0.000	0.000	0.000	0.000
33	D	70	ALA	0	0.036	0.031	6.034	-3.950	-3.950	0.000	0.000	0.000	0.000
34	D	71	CYS	0	-0.063	-0.030	7.788	-0.488	-0.488	0.000	0.000	0.000	0.000
35	D	72	VAL	0	0.014	0.002	10.179	-0.469	-0.469	0.000	0.000	0.000	0.000
36	D	73	LEU	0	-0.026	-0.008	12.576	-0.201	-0.201	0.000	0.000	0.000	0.000
37	D	74	ASP	-1	-0.801	-0.883	15.679	15.575	15.575	0.000	0.000	0.000	0.000
38	D	75	LEU	0	-0.022	-0.038	17.430	-0.620	-0.620	0.000	0.000	0.000	0.000
39	D	76	VAL	0	-0.050	-0.020	20.358	-0.783	-0.783	0.000	0.000	0.000	0.000
40	D	77	GLU	-1	-0.868	-0.908	16.303	16.357	16.357	0.000	0.000	0.000	0.000
41	D	78	GLY	0	-0.048	-0.010	20.220	-0.473	-0.473	0.000	0.000	0.000	0.000
42	D	79	SER	0	-0.060	-0.075	15.969	0.015	0.015	0.000	0.000	0.000	0.000
43	D	80	MET	0	-0.048	-0.011	14.801	-0.060	-0.060	0.000	0.000	0.000	0.000
44	D	81	THR	0	0.028	0.005	8.479	0.008	0.008	0.000	0.000	0.000	0.000
45	D	82	VAL	0	-0.030	-0.018	8.790	-0.230	-0.230	0.000	0.000	0.000	0.000
46	D	83	LYS	1	0.946	0.964	3.390	-40.598	-40.255	0.011	-0.072	-0.282	0.000
47	D	84	THR	0	0.006	-0.030	1.580	-28.443	-37.886	24.509	-10.185	-4.880	0.066
48	D	85	THR	0	-0.007	-0.024	2.390	-6.941	-4.265	6.072	-4.303	-4.445	0.030
49	D	86	ARG	1	0.973	0.992	2.356	-67.954	-68.626	2.608	1.726	-3.662	0.033
50	D	87	LYS	1	0.940	0.970	4.244	-41.381	-41.090	0.009	-0.193	-0.107	0.001
51	D	88	THR	0	-0.047	-0.014	5.133	-1.523	-1.501	-0.001	-0.002	-0.020	0.000
52	D	89	TYR	0	0.004	0.005	7.051	0.825	0.825	0.000	0.000	0.000	0.000
53	D	90	ASP	-1	-0.766	-0.885	10.144	25.232	25.232	0.000	0.000	0.000	0.000
54	D	91	PRO	0	-0.012	-0.009	6.263	1.158	1.158	0.000	0.000	0.000	0.000
55	D	92	ALA	0	0.013	0.008	7.742	-0.290	-0.290	0.000	0.000	0.000	0.000
56	D	93	ILE	0	0.008	0.005	10.308	-1.280	-1.280	0.000	0.000	0.000	0.000
57	D	94	ILE	0	-0.002	-0.002	7.044	-1.834	-1.834	0.000	0.000	0.000	0.000
58	D	95	LEU	0	-0.049	-0.023	10.041	-1.868	-1.868	0.000	0.000	0.000	0.000
59	D	96	LYS	1	0.829	0.911	12.966	-17.805	-17.805	0.000	0.000	0.000	0.000
60	D	97	ALA	0	0.045	0.024	10.983	-1.217	-1.217	0.000	0.000	0.000	0.000
61	D	98	ARG	1	0.895	0.943	11.770	-20.186	-20.186	0.000	0.000	0.000	0.000
62	D	99	ASP	-1	-0.817	-0.921	13.246	15.556	15.556	0.000	0.000	0.000	0.000
63	D	100	LEU	0	0.009	0.021	15.466	-1.222	-1.222	0.000	0.000	0.000	0.000
64	D	101	ILE	0	0.030	0.013	12.553	-1.196	-1.196	0.000	0.000	0.000	0.000
65	D	102	LYS	1	0.869	0.946	16.499	-16.148	-16.148	0.000	0.000	0.000	0.000
66	D	103	LEU	0	-0.015	-0.025	18.635	-1.030	-1.030	0.000	0.000	0.000	0.000
67	D	104	LEU	0	-0.024	-0.005	18.063	-0.883	-0.883	0.000	0.000	0.000	0.000
68	D	105	ALA	0	0.062	0.039	19.741	-0.687	-0.687	0.000	0.000	0.000	0.000
69	D	106	ARG	1	0.759	0.869	21.638	-12.362	-12.362	0.000	0.000	0.000	0.000
70	D	107	SER	0	-0.012	-0.036	24.582	-0.289	-0.289	0.000	0.000	0.000	0.000
71	D	108	VAL	0	0.028	0.028	23.988	-0.426	-0.426	0.000	0.000	0.000	0.000
72	D	109	PRO	0	0.005	0.006	24.893	0.406	0.406	0.000	0.000	0.000	0.000
73	D	110	PHE	0	0.099	0.044	19.320	0.050	0.050	0.000	0.000	0.000	0.000
74	D	111	PRO	0	0.034	0.007	23.362	0.386	0.386	0.000	0.000	0.000	0.000
75	D	112	GLN	0	0.014	0.018	25.795	-0.311	-0.311	0.000	0.000	0.000	0.000
76	D	113	ALA	0	-0.020	-0.025	21.311	0.173	0.173	0.000	0.000	0.000	0.000
77	D	114	VAL	0	0.033	0.004	19.379	0.521	0.521	0.000	0.000	0.000	0.000
78	D	115	LYS	1	0.915	0.959	20.319	-10.944	-10.944	0.000	0.000	0.000	0.000
79	D	116	ILE	0	-0.039	-0.015	17.812	-0.042	-0.042	0.000	0.000	0.000	0.000
80	D	117	LEU	0	-0.019	-0.019	14.917	0.512	0.512	0.000	0.000	0.000	0.000
81	D	118	GLN	0	-0.059	-0.024	17.930	0.270	0.270	0.000	0.000	0.000	0.000
82	D	119	ASP	-1	-0.863	-0.930	19.580	16.439	16.439	0.000	0.000	0.000	0.000
83	D	120	ASP	-1	-0.870	-0.932	20.593	12.840	12.840	0.000	0.000	0.000	0.000
84	D	121	MET	0	-0.055	-0.001	22.498	-0.594	-0.594	0.000	0.000	0.000	0.000
85	D	122	ALA	0	0.034	0.026	21.860	0.786	0.786	0.000	0.000	0.000	0.000
86	D	123	CYS	0	-0.030	-0.028	20.852	-0.356	-0.356	0.000	0.000	0.000	0.000
87	D	124	ASP	-1	-0.803	-0.886	23.528	11.792	11.792	0.000	0.000	0.000	0.000
88	D	125	VAL	0	-0.038	-0.030	22.610	-0.064	-0.064	0.000	0.000	0.000	0.000
89	D	126	ILE	0	0.018	0.024	25.404	0.030	0.030	0.000	0.000	0.000	0.000
90	D	127	LYS	1	0.955	0.973	24.021	-12.193	-12.193	0.000	0.000	0.000	0.000
91	D	128	ILE	0	0.017	-0.002	29.228	-0.218	-0.218	0.000	0.000	0.000	0.000
92	D	129	GLY	0	-0.039	-0.026	32.051	-0.277	-0.277	0.000	0.000	0.000	0.000
93	D	130	ASN	0	-0.026	-0.013	31.320	0.049	0.049	0.000	0.000	0.000	0.000
94	D	131	PHE	0	0.036	0.032	33.593	-0.121	-0.121	0.000	0.000	0.000	0.000
95	D	132	VAL	0	-0.064	-0.041	37.285	-0.270	-0.270	0.000	0.000	0.000	0.000
96	D	133	THR	0	0.058	0.043	38.830	0.115	0.115	0.000	0.000	0.000	0.000
97	D	134	ASN	0	0.036	0.021	40.752	0.091	0.091	0.000	0.000	0.000	0.000
98	D	135	LYS	1	1.030	1.005	36.485	-8.122	-8.122	0.000	0.000	0.000	0.000
99	D	136	GLU	-1	-0.768	-0.882	41.254	6.674	6.674	0.000	0.000	0.000	0.000
100	D	137	ARG	1	0.966	0.987	43.958	-6.624	-6.624	0.000	0.000	0.000	0.000
101	D	138	PHE	0	0.003	0.006	34.556	0.026	0.026	0.000	0.000	0.000	0.000
102	D	139	VAL	0	-0.005	0.006	39.764	0.103	0.103	0.000	0.000	0.000	0.000
103	D	140	LYS	1	0.892	0.917	41.058	-6.676	-6.676	0.000	0.000	0.000	0.000
104	D	141	ARG	1	0.795	0.904	40.803	-7.360	-7.360	0.000	0.000	0.000	0.000
105	D	142	ARG	1	0.918	0.951	35.378	-8.409	-8.409	0.000	0.000	0.000	0.000
106	D	143	GLN	0	0.007	-0.004	39.182	0.063	0.063	0.000	0.000	0.000	0.000
107	D	144	ARG	1	0.926	0.968	42.124	-6.894	-6.894	0.000	0.000	0.000	0.000
108	D	145	LEU	0	0.044	0.028	35.633	-0.038	-0.038	0.000	0.000	0.000	0.000
109	D	146	VAL	0	-0.023	-0.001	38.388	0.034	0.034	0.000	0.000	0.000	0.000
110	D	147	GLY	0	0.058	0.035	39.931	-0.035	-0.035	0.000	0.000	0.000	0.000
111	D	148	PRO	0	0.022	0.004	43.524	0.087	0.087	0.000	0.000	0.000	0.000
112	D	149	ASN	0	0.028	0.007	44.412	0.068	0.068	0.000	0.000	0.000	0.000
113	D	150	GLY	0	0.049	0.030	40.690	0.138	0.138	0.000	0.000	0.000	0.000
114	D	151	ASN	0	0.000	-0.004	40.911	0.289	0.289	0.000	0.000	0.000	0.000
115	D	152	THR	0	0.005	-0.005	41.815	-0.036	-0.036	0.000	0.000	0.000	0.000
116	D	153	LEU	0	-0.015	0.008	34.992	0.092	0.092	0.000	0.000	0.000	0.000
117	D	154	LYS	1	0.920	0.947	38.162	-7.526	-7.526	0.000	0.000	0.000	0.000
118	D	155	ALA	0	-0.010	0.003	39.608	0.056	0.056	0.000	0.000	0.000	0.000
119	D	156	LEU	0	0.024	0.004	36.174	0.056	0.056	0.000	0.000	0.000	0.000
120	D	157	GLU	-1	-0.856	-0.912	33.814	9.306	9.306	0.000	0.000	0.000	0.000
121	D	158	LEU	0	-0.012	-0.013	36.378	0.117	0.117	0.000	0.000	0.000	0.000
122	D	159	LEU	0	-0.068	-0.009	39.128	-0.075	-0.075	0.000	0.000	0.000	0.000
123	D	160	THR	0	-0.025	-0.039	34.583	0.140	0.140	0.000	0.000	0.000	0.000
124	D	161	LYS	1	0.922	0.966	34.433	-8.628	-8.628	0.000	0.000	0.000	0.000
125	D	162	CYS	0	-0.062	-0.009	30.799	0.429	0.429	0.000	0.000	0.000	0.000
126	D	163	TYR	0	0.051	0.031	27.809	-0.102	-0.102	0.000	0.000	0.000	0.000
127	D	164	ILE	0	-0.032	-0.035	30.093	0.280	0.280	0.000	0.000	0.000	0.000
128	D	165	LEU	0	-0.001	0.009	28.023	-0.237	-0.237	0.000	0.000	0.000	0.000
129	D	166	VAL	0	0.006	-0.001	30.109	0.219	0.219	0.000	0.000	0.000	0.000
130	D	167	GLN	0	0.069	0.045	29.029	0.088	0.088	0.000	0.000	0.000	0.000
131	D	168	GLY	0	0.031	0.020	30.281	0.222	0.222	0.000	0.000	0.000	0.000
132	D	169	ASN	0	0.031	0.011	30.135	-0.532	-0.532	0.000	0.000	0.000	0.000
133	D	170	THR	0	-0.001	0.002	26.260	0.218	0.218	0.000	0.000	0.000	0.000
134	D	171	VAL	0	0.000	-0.004	29.424	-0.249	-0.249	0.000	0.000	0.000	0.000
135	D	172	SER	0	0.006	0.021	25.941	0.299	0.299	0.000	0.000	0.000	0.000
136	D	173	ALA	0	-0.001	0.004	26.658	-0.445	-0.445	0.000	0.000	0.000	0.000
137	D	174	MET	0	-0.030	-0.022	24.213	0.584	0.584	0.000	0.000	0.000	0.000
138	D	175	GLY	0	0.067	0.037	26.575	-0.474	-0.474	0.000	0.000	0.000	0.000
139	D	176	PRO	0	0.087	0.030	27.219	0.367	0.367	0.000	0.000	0.000	0.000
140	D	177	PHE	0	0.079	0.033	26.226	-0.328	-0.328	0.000	0.000	0.000	0.000
141	D	178	LYS	1	0.941	0.962	28.269	-9.192	-9.192	0.000	0.000	0.000	0.000
142	D	179	GLY	0	0.121	0.064	32.032	-0.196	-0.196	0.000	0.000	0.000	0.000
143	D	180	LEU	0	-0.002	0.011	26.172	-0.220	-0.220	0.000	0.000	0.000	0.000
144	D	181	LYS	1	0.921	0.964	29.211	-10.352	-10.352	0.000	0.000	0.000	0.000
145	D	182	GLU	-1	-0.919	-0.939	31.698	8.286	8.286	0.000	0.000	0.000	0.000
146	D	183	VAL	0	0.027	0.003	32.053	-0.218	-0.218	0.000	0.000	0.000	0.000
147	D	184	ARG	1	0.805	0.875	27.340	-10.852	-10.852	0.000	0.000	0.000	0.000
148	D	185	ARG	1	0.930	0.974	32.892	-8.802	-8.802	0.000	0.000	0.000	0.000
149	D	186	VAL	0	0.030	0.020	36.290	-0.177	-0.177	0.000	0.000	0.000	0.000
150	D	187	VAL	0	-0.015	-0.015	32.827	-0.182	-0.182	0.000	0.000	0.000	0.000
151	D	188	GLU	-1	-0.800	-0.901	32.032	9.345	9.345	0.000	0.000	0.000	0.000
152	D	189	ASP	-1	-0.791	-0.883	35.992	7.911	7.911	0.000	0.000	0.000	0.000
153	D	190	CYS	0	-0.030	0.015	39.234	-0.270	-0.270	0.000	0.000	0.000	0.000
154	D	191	MET	0	-0.085	-0.041	35.855	-0.167	-0.167	0.000	0.000	0.000	0.000
155	D	192	LYS	1	0.830	0.910	36.055	-8.560	-8.560	0.000	0.000	0.000	0.000
156	D	193	ASN	0	-0.044	-0.008	41.176	-0.147	-0.147	0.000	0.000	0.000	0.000
157	D	194	ILE	0	0.055	0.038	42.492	-0.216	-0.216	0.000	0.000	0.000	0.000
158	D	195	HIS	0	0.037	0.006	43.677	0.243	0.243	0.000	0.000	0.000	0.000
159	D	196	PRO	0	0.062	0.012	41.482	-0.030	-0.030	0.000	0.000	0.000	0.000
160	D	197	ILE	0	-0.019	-0.009	43.476	0.051	0.051	0.000	0.000	0.000	0.000
161	D	198	TYR	0	0.009	0.003	46.239	-0.035	-0.035	0.000	0.000	0.000	0.000
162	D	199	HIS	0	0.019	-0.008	40.661	-0.054	-0.054	0.000	0.000	0.000	0.000
163	D	200	ILE	0	-0.018	-0.007	42.291	0.050	0.050	0.000	0.000	0.000	0.000
164	D	201	LYS	1	0.959	0.978	43.970	-6.244	-6.244	0.000	0.000	0.000	0.000
165	D	202	GLU	-1	-0.822	-0.890	42.577	7.516	7.516	0.000	0.000	0.000	0.000
166	D	203	LEU	0	0.035	0.004	39.074	0.028	0.028	0.000	0.000	0.000	0.000
167	D	204	MET	0	-0.020	-0.010	43.004	0.108	0.108	0.000	0.000	0.000	0.000
168	D	205	ILE	0	0.008	0.002	45.934	-0.055	-0.055	0.000	0.000	0.000	0.000
169	D	206	LYS	1	0.793	0.881	39.823	-7.849	-7.849	0.000	0.000	0.000	0.000
170	D	207	ARG	1	0.855	0.924	41.291	-7.467	-7.467	0.000	0.000	0.000	0.000
171	D	208	GLU	-1	-0.835	-0.913	44.588	6.802	6.802	0.000	0.000	0.000	0.000
172	D	209	LEU	0	0.015	0.014	46.908	-0.082	-0.082	0.000	0.000	0.000	0.000
173	D	210	ALA	0	-0.079	-0.019	43.156	0.001	0.001	0.000	0.000	0.000	0.000
174	D	211	LYS	1	0.806	0.892	45.065	-6.855	-6.855	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:38:GLU)