FMO DATABASE

FMODB ID: G6Q51

Calculation Name: 5L0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5L0W

Chain ID: A

ChEMBL ID:

UniProt ID: G0SH41

Base Structure: X-ray

Registration Date: 2023-06-21

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	162
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1341360.305956
FMO2-HF: Nuclear repulsion	1275519.368662
FMO2-HF: Total energy	-65840.937294
FMO2-MP2: Total energy	-66033.102456

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:23:ASN)

Summations of interaction energy for fragment #1(A:23:ASN)

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.
-10.566	-5.672	2.911	-2.634	-5.171	0

Interaction energy analysis for fragmet #1(A:23:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.007

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	25	TYR	0	-0.022	-0.041	2.365	-3.691	-0.834	2.631	-1.970	-3.519	-0.008
4	A	26	PHE	0	0.013	0.004	5.715	0.214	0.214	0.000	0.000	0.000	0.000
5	A	27	GLN	0	-0.030	-0.024	9.308	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	28	GLY	0	0.037	0.022	8.084	0.199	0.199	0.000	0.000	0.000	0.000
7	A	29	SER	0	-0.003	-0.003	4.457	-0.860	-0.565	-0.001	-0.043	-0.251	0.000
8	A	30	HIS	0	-0.010	-0.026	4.215	-0.057	0.081	-0.001	-0.013	-0.123	0.000
9	A	31	LEU	0	0.050	0.034	6.021	0.911	0.911	0.000	0.000	0.000	0.000
10	A	32	GLN	0	-0.002	-0.017	8.448	0.265	0.265	0.000	0.000	0.000	0.000
11	A	33	ARG	1	0.869	0.925	4.038	-1.241	-1.009	0.000	-0.039	-0.192	0.000
12	A	34	ASN	0	0.022	0.006	2.623	-4.675	-3.303	0.282	-0.569	-1.086	0.008
13	A	35	ILE	0	-0.013	0.013	6.935	-0.559	-0.559	0.000	0.000	0.000	0.000
14	A	36	TYR	0	-0.068	-0.075	10.625	-0.219	-0.219	0.000	0.000	0.000	0.000
15	A	37	LEU	0	0.008	-0.006	6.679	-0.177	-0.177	0.000	0.000	0.000	0.000
16	A	38	SER	0	-0.018	-0.024	9.159	-0.211	-0.211	0.000	0.000	0.000	0.000
17	A	39	LEU	0	-0.055	-0.024	11.303	-0.223	-0.223	0.000	0.000	0.000	0.000
18	A	40	LEU	0	-0.031	-0.023	12.911	-0.128	-0.128	0.000	0.000	0.000	0.000
19	A	41	HIS	0	-0.070	-0.021	10.800	-0.179	-0.179	0.000	0.000	0.000	0.000
20	A	42	MET	0	-0.037	-0.010	14.363	0.039	0.039	0.000	0.000	0.000	0.000
21	A	43	GLU	-1	-0.907	-0.950	14.519	0.289	0.289	0.000	0.000	0.000	0.000
22	A	44	PRO	0	-0.066	-0.038	17.167	0.005	0.005	0.000	0.000	0.000	0.000
23	A	45	GLU	-1	-0.953	-0.968	20.485	0.289	0.289	0.000	0.000	0.000	0.000
24	A	46	GLU	-1	-0.903	-0.941	21.776	0.130	0.130	0.000	0.000	0.000	0.000
25	A	47	GLY	0	-0.019	-0.025	24.348	0.001	0.001	0.000	0.000	0.000	0.000
26	A	48	GLN	0	-0.096	-0.067	26.071	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	49	GLU	-1	-0.951	-0.965	22.776	0.151	0.151	0.000	0.000	0.000	0.000
28	A	50	LYS	1	0.938	0.966	24.567	-0.150	-0.150	0.000	0.000	0.000	0.000
29	A	51	ALA	0	0.064	0.040	20.634	0.008	0.008	0.000	0.000	0.000	0.000
30	A	52	PRO	0	0.015	0.011	20.393	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	53	LYS	1	0.831	0.911	21.326	-0.269	-0.269	0.000	0.000	0.000	0.000
32	A	54	VAL	0	0.044	0.027	18.278	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	55	PRO	0	-0.002	-0.010	21.705	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	56	ASP	-1	-0.789	-0.897	21.694	0.317	0.317	0.000	0.000	0.000	0.000
35	A	57	SER	0	-0.055	-0.028	21.753	0.018	0.018	0.000	0.000	0.000	0.000
36	A	58	VAL	0	0.028	0.018	18.932	0.007	0.007	0.000	0.000	0.000	0.000
37	A	59	ILE	0	0.061	0.038	16.638	0.048	0.048	0.000	0.000	0.000	0.000
38	A	60	ARG	1	0.964	0.988	17.275	-0.231	-0.231	0.000	0.000	0.000	0.000
39	A	61	ALA	0	0.000	0.001	18.890	0.006	0.006	0.000	0.000	0.000	0.000
40	A	62	ALA	0	0.012	0.003	14.701	0.013	0.013	0.000	0.000	0.000	0.000
41	A	63	LEU	0	0.022	0.030	13.520	0.085	0.085	0.000	0.000	0.000	0.000
42	A	64	LEU	0	0.001	0.000	15.237	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	65	ARG	1	0.878	0.932	15.582	-0.549	-0.549	0.000	0.000	0.000	0.000
44	A	66	ARG	1	0.798	0.875	7.978	-0.487	-0.487	0.000	0.000	0.000	0.000
45	A	67	ALA	0	0.053	0.024	12.773	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	68	VAL	0	-0.051	-0.035	15.112	-0.051	-0.051	0.000	0.000	0.000	0.000
47	A	69	GLU	-1	-0.812	-0.870	10.695	0.617	0.617	0.000	0.000	0.000	0.000
48	A	70	ASP	-1	-0.808	-0.906	9.807	0.381	0.381	0.000	0.000	0.000	0.000
49	A	71	ILE	0	-0.031	-0.010	12.621	-0.076	-0.076	0.000	0.000	0.000	0.000
50	A	72	HIS	0	0.015	0.005	15.688	-0.064	-0.064	0.000	0.000	0.000	0.000
51	A	73	ARG	1	0.805	0.893	7.726	-0.630	-0.630	0.000	0.000	0.000	0.000
52	A	74	ILE	0	0.004	-0.003	13.507	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	75	ILE	0	0.022	0.012	14.941	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	76	GLN	0	0.023	0.035	15.221	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	77	ILE	0	0.001	0.005	12.653	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	78	ARG	1	0.855	0.915	16.355	-0.047	-0.047	0.000	0.000	0.000	0.000
57	A	79	THR	0	-0.018	-0.018	19.546	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	80	ALA	0	-0.009	0.001	18.481	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	81	LYS	1	0.840	0.911	18.233	0.010	0.010	0.000	0.000	0.000	0.000
60	A	82	ALA	0	0.009	0.010	21.517	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	83	ALA	0	-0.006	-0.007	24.016	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	84	CYS	0	-0.046	-0.020	22.563	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	85	SER	0	0.036	0.006	24.670	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	86	THR	0	-0.020	-0.005	26.309	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	87	LEU	0	-0.028	-0.008	22.349	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	88	LEU	0	0.020	0.011	24.839	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	89	GLN	0	-0.039	-0.016	27.568	0.002	0.002	0.000	0.000	0.000	0.000
68	A	90	ARG	1	0.886	0.937	28.190	0.043	0.043	0.000	0.000	0.000	0.000
69	A	91	GLY	0	0.040	0.028	28.999	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	92	SER	0	0.034	0.008	26.587	0.000	0.000	0.000	0.000	0.000	0.000
71	A	93	VAL	0	0.014	0.014	24.439	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	94	GLY	0	0.005	0.010	23.562	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	95	ASP	-1	-0.854	-0.920	23.346	-0.085	-0.085	0.000	0.000	0.000	0.000
74	A	96	ASP	-1	-0.781	-0.886	18.875	-0.186	-0.186	0.000	0.000	0.000	0.000
75	A	97	LEU	0	-0.012	0.001	18.214	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	98	TRP	0	0.026	0.014	18.645	0.001	0.001	0.000	0.000	0.000	0.000
77	A	99	GLN	0	-0.004	-0.035	18.689	0.004	0.004	0.000	0.000	0.000	0.000
78	A	100	ARG	1	0.809	0.893	14.180	0.245	0.245	0.000	0.000	0.000	0.000
79	A	101	PHE	0	0.010	0.000	14.135	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	102	LEU	0	-0.025	-0.011	15.328	0.009	0.009	0.000	0.000	0.000	0.000
81	A	103	ARG	1	0.850	0.932	11.762	0.190	0.190	0.000	0.000	0.000	0.000
82	A	104	ALA	0	0.085	0.044	10.402	0.002	0.002	0.000	0.000	0.000	0.000
83	A	105	GLU	-1	-0.800	-0.877	10.921	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	106	LYS	1	0.764	0.873	12.940	0.045	0.045	0.000	0.000	0.000	0.000
85	A	107	GLU	-1	-0.836	-0.929	7.326	-0.146	-0.146	0.000	0.000	0.000	0.000
86	A	108	MET	0	-0.034	-0.008	8.189	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	109	GLU	-1	-0.818	-0.917	9.852	0.049	0.049	0.000	0.000	0.000	0.000
88	A	110	ASP	-1	-0.839	-0.899	9.293	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	111	GLU	-1	-0.759	-0.822	5.228	-0.406	-0.406	0.000	0.000	0.000	0.000
90	A	112	LEU	0	-0.034	-0.013	8.896	0.115	0.115	0.000	0.000	0.000	0.000
91	A	113	ARG	1	0.830	0.887	12.676	0.043	0.043	0.000	0.000	0.000	0.000
92	A	114	ASP	-1	-0.826	-0.886	9.701	0.300	0.300	0.000	0.000	0.000	0.000
93	A	115	VAL	0	0.011	-0.002	11.193	0.050	0.050	0.000	0.000	0.000	0.000
94	A	116	VAL	0	-0.029	-0.012	13.438	0.009	0.009	0.000	0.000	0.000	0.000
95	A	117	MET	0	-0.036	-0.019	13.739	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	118	GLU	-1	-0.786	-0.866	12.377	0.451	0.451	0.000	0.000	0.000	0.000
97	A	119	ALA	0	-0.026	-0.017	15.705	0.001	0.001	0.000	0.000	0.000	0.000
98	A	120	ASN	0	-0.030	-0.026	18.522	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	121	ALA	0	0.006	0.015	18.161	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	122	LEU	0	-0.038	-0.014	17.322	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	123	VAL	0	-0.050	-0.042	21.073	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	124	PRO	0	0.028	0.021	23.676	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	125	GLY	0	0.048	0.035	24.158	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	126	TRP	0	-0.031	-0.014	19.539	0.003	0.003	0.000	0.000	0.000	0.000
105	A	127	GLY	0	0.048	0.014	19.905	0.011	0.011	0.000	0.000	0.000	0.000
106	A	128	GLN	0	-0.047	-0.028	20.534	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	129	ILE	0	-0.003	-0.004	23.127	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	130	ILE	0	-0.011	0.025	17.334	0.002	0.002	0.000	0.000	0.000	0.000
109	A	131	PHE	0	0.059	0.009	13.779	0.013	0.013	0.000	0.000	0.000	0.000
110	A	132	GLN	0	-0.037	-0.013	19.786	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	133	SER	0	-0.001	-0.016	22.677	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	134	ALA	0	-0.021	-0.013	18.543	0.005	0.005	0.000	0.000	0.000	0.000
113	A	135	ASN	0	-0.029	-0.020	20.662	0.008	0.008	0.000	0.000	0.000	0.000
114	A	136	GLU	-1	-0.828	-0.900	22.128	0.139	0.139	0.000	0.000	0.000	0.000
115	A	137	ILE	0	-0.029	-0.004	21.595	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	138	ALA	0	-0.015	-0.005	20.063	0.005	0.005	0.000	0.000	0.000	0.000
117	A	139	ALA	0	0.029	0.009	21.899	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	140	ASN	0	-0.021	-0.021	25.291	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	141	LYS	1	0.785	0.869	21.774	-0.245	-0.245	0.000	0.000	0.000	0.000
120	A	142	VAL	0	0.050	0.018	23.042	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	143	LEU	0	-0.042	-0.019	25.619	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	144	ARG	1	0.856	0.912	28.319	-0.161	-0.161	0.000	0.000	0.000	0.000
123	A	145	ASP	-1	-0.783	-0.854	25.048	0.202	0.202	0.000	0.000	0.000	0.000
124	A	146	ARG	1	0.967	0.978	27.070	-0.119	-0.119	0.000	0.000	0.000	0.000
125	A	147	LEU	0	-0.029	-0.002	31.129	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	148	GLU	-1	-0.884	-0.935	31.044	0.119	0.119	0.000	0.000	0.000	0.000
127	A	149	GLU	-1	-0.945	-0.977	31.061	0.095	0.095	0.000	0.000	0.000	0.000
128	A	150	ILE	0	-0.035	-0.014	33.635	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	151	GLU	-1	-0.927	-0.968	36.537	0.095	0.095	0.000	0.000	0.000	0.000
130	A	152	ALA	0	0.019	0.018	35.589	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	153	GLN	0	-0.062	-0.042	37.556	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	154	THR	0	0.004	-0.015	39.640	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	155	ALA	0	-0.015	-0.007	41.976	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	156	ARG	1	0.840	0.922	37.250	-0.076	-0.076	0.000	0.000	0.000	0.000
135	A	157	ASP	-1	-0.783	-0.879	43.437	0.051	0.051	0.000	0.000	0.000	0.000
136	A	158	LYS	1	0.882	0.924	45.480	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	159	GLU	-1	-0.831	-0.887	46.174	0.041	0.041	0.000	0.000	0.000	0.000
138	A	160	TRP	0	0.046	0.025	47.464	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	161	TRP	0	-0.004	-0.005	49.273	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	162	GLU	-1	-0.826	-0.915	51.543	0.041	0.041	0.000	0.000	0.000	0.000
141	A	163	LYS	1	0.781	0.877	48.986	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	164	ARG	1	0.862	0.941	53.033	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	165	ARG	1	0.874	0.918	54.874	-0.040	-0.040	0.000	0.000	0.000	0.000
144	A	166	ALA	0	0.030	0.023	57.371	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	167	THR	0	-0.016	-0.007	59.695	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	168	ILE	0	-0.083	-0.025	57.743	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	169	LYS	1	0.976	0.983	62.178	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	170	SER	0	0.016	0.007	65.050	0.001	0.001	0.000	0.000	0.000	0.000
149	A	171	GLU	-1	-0.774	-0.881	63.792	0.024	0.024	0.000	0.000	0.000	0.000
150	A	172	PHE	0	-0.078	-0.033	66.627	0.000	0.000	0.000	0.000	0.000	0.000
151	A	173	MET	0	-0.002	-0.010	68.562	0.000	0.000	0.000	0.000	0.000	0.000
152	A	174	LYS	1	0.838	0.912	66.065	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	175	GLU	-1	-0.925	-0.967	71.547	0.021	0.021	0.000	0.000	0.000	0.000
154	A	176	LEU	0	-0.079	-0.012	74.673	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	177	ASP	-1	-0.913	-0.960	74.036	0.018	0.018	0.000	0.000	0.000	0.000
156	A	178	ALA	0	-0.076	-0.053	74.039	0.000	0.000	0.000	0.000	0.000	0.000
157	A	179	GLU	-1	-0.921	-0.961	75.980	0.014	0.014	0.000	0.000	0.000	0.000
158	A	180	GLU	-1	-0.937	-0.959	76.965	0.014	0.014	0.000	0.000	0.000	0.000
159	A	181	ALA	0	-0.036	-0.013	77.267	0.000	0.000	0.000	0.000	0.000	0.000
160	A	182	VAL	0	-0.027	-0.019	79.196	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	183	GLU	-1	-0.814	-0.863	82.530	0.009	0.009	0.000	0.000	0.000	0.000
162	A	184	LYS	1	0.768	0.846	83.801	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:ASN)