FMO DATABASE

FMODB ID: V52Q1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1337969.512919
FMO2-HF: Nuclear repulsion	1272130.181873
FMO2-HF: Total energy	-65839.331046
FMO2-MP2: Total energy	-66031.654143

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.
-4.906	-1.572	0.163	-1.193	-2.304	-0.004

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 : 0.016 / q_NPA : -0.010

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	0.027	0.002	3.133	-2.477	0.198	0.165	-1.124	-1.716	-0.004
4	A	26	PHE	0	-0.001	-0.010	5.685	0.147	0.147	0.000	0.000	0.000	0.000
5	A	27	GLN	0	-0.037	-0.030	8.841	-0.013	-0.013	0.000	0.000	0.000	0.000
6	A	28	GLY	0	0.057	0.041	8.843	0.071	0.071	0.000	0.000	0.000	0.000
7	A	29	SER	0	-0.007	-0.017	4.681	-0.368	-0.141	-0.001	-0.017	-0.209	0.000
8	A	30	HIS	0	-0.008	-0.023	4.963	-0.440	-0.440	0.000	0.000	0.000	0.000
9	A	31	LEU	0	0.027	0.025	6.800	0.557	0.557	0.000	0.000	0.000	0.000
10	A	32	GLN	0	0.063	0.017	9.351	0.118	0.118	0.000	0.000	0.000	0.000
11	A	33	ARG	1	0.979	0.995	3.953	-1.784	-1.538	0.000	-0.045	-0.201	0.000
12	A	34	ASN	0	-0.008	-0.007	4.425	0.067	0.253	-0.001	-0.007	-0.178	0.000
13	A	35	ILE	0	-0.012	0.002	7.858	-0.405	-0.405	0.000	0.000	0.000	0.000
14	A	36	TYR	0	-0.055	-0.063	11.062	-0.171	-0.171	0.000	0.000	0.000	0.000
15	A	37	LEU	0	0.010	-0.010	6.947	-0.148	-0.148	0.000	0.000	0.000	0.000
16	A	38	SER	0	-0.019	-0.007	9.688	-0.184	-0.184	0.000	0.000	0.000	0.000
17	A	39	LEU	0	-0.053	-0.025	11.902	-0.155	-0.155	0.000	0.000	0.000	0.000
18	A	40	LEU	0	-0.064	-0.028	12.867	-0.097	-0.097	0.000	0.000	0.000	0.000
19	A	41	HIS	0	-0.055	-0.023	11.221	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	42	MET	0	-0.013	0.007	14.615	0.033	0.033	0.000	0.000	0.000	0.000
21	A	43	GLU	-1	-0.903	-0.956	14.215	0.018	0.018	0.000	0.000	0.000	0.000
22	A	44	PRO	0	-0.073	-0.040	17.705	0.015	0.015	0.000	0.000	0.000	0.000
23	A	45	GLU	-1	-0.949	-0.965	20.545	0.161	0.161	0.000	0.000	0.000	0.000
24	A	46	GLU	-1	-0.921	-0.963	22.346	0.067	0.067	0.000	0.000	0.000	0.000
25	A	47	GLY	0	-0.021	-0.023	24.158	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	48	GLN	0	-0.095	-0.061	26.133	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	49	GLU	-1	-0.936	-0.958	22.705	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	50	LYS	1	0.941	0.981	24.538	-0.058	-0.058	0.000	0.000	0.000	0.000
29	A	51	ALA	0	0.040	0.015	21.872	0.012	0.012	0.000	0.000	0.000	0.000
30	A	52	PRO	0	0.012	0.012	21.173	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	53	LYS	1	0.923	0.969	22.513	-0.122	-0.122	0.000	0.000	0.000	0.000
32	A	54	VAL	0	0.054	0.032	19.217	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	55	PRO	0	-0.038	-0.027	22.593	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	56	ASP	-1	-0.793	-0.910	22.397	0.203	0.203	0.000	0.000	0.000	0.000
35	A	57	SER	0	-0.099	-0.056	22.400	0.020	0.020	0.000	0.000	0.000	0.000
36	A	58	VAL	0	0.036	0.019	19.595	0.014	0.014	0.000	0.000	0.000	0.000
37	A	59	ILE	0	0.077	0.048	17.420	0.047	0.047	0.000	0.000	0.000	0.000
38	A	60	ARG	1	0.963	0.986	17.894	-0.162	-0.162	0.000	0.000	0.000	0.000
39	A	61	ALA	0	-0.006	0.000	19.496	0.016	0.016	0.000	0.000	0.000	0.000
40	A	62	ALA	0	0.010	0.003	15.235	0.025	0.025	0.000	0.000	0.000	0.000
41	A	63	LEU	0	0.029	0.028	14.397	0.084	0.084	0.000	0.000	0.000	0.000
42	A	64	LEU	0	0.001	0.004	15.786	0.011	0.011	0.000	0.000	0.000	0.000
43	A	65	ARG	1	0.889	0.937	15.965	-0.500	-0.500	0.000	0.000	0.000	0.000
44	A	66	ARG	1	0.769	0.860	8.815	-0.529	-0.529	0.000	0.000	0.000	0.000
45	A	67	ALA	0	0.062	0.036	13.337	0.001	0.001	0.000	0.000	0.000	0.000
46	A	68	VAL	0	-0.041	-0.023	15.464	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	69	GLU	-1	-0.890	-0.932	11.410	0.736	0.736	0.000	0.000	0.000	0.000
48	A	70	ASP	-1	-0.769	-0.886	10.585	0.584	0.584	0.000	0.000	0.000	0.000
49	A	71	ILE	0	-0.056	-0.022	13.162	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	72	HIS	0	0.010	-0.001	16.012	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	73	ARG	1	0.828	0.919	7.737	-1.115	-1.115	0.000	0.000	0.000	0.000
52	A	74	ILE	0	0.039	0.016	13.968	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	75	ILE	0	0.009	0.000	15.219	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	76	GLN	0	0.003	0.048	15.868	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	77	ILE	0	-0.009	-0.010	12.914	-0.029	-0.029	0.000	0.000	0.000	0.000
56	A	78	ARG	1	0.858	0.914	16.607	-0.190	-0.190	0.000	0.000	0.000	0.000
57	A	79	THR	0	-0.035	-0.030	19.656	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	80	ALA	0	0.004	0.006	18.853	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	81	LYS	1	0.881	0.939	18.831	-0.136	-0.136	0.000	0.000	0.000	0.000
60	A	82	ALA	0	0.017	0.018	21.866	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	83	ALA	0	0.004	0.002	23.857	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	84	CYS	0	-0.113	-0.064	22.437	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	85	SER	0	0.046	0.013	24.649	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	86	THR	0	-0.022	-0.016	26.595	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	87	LEU	0	-0.034	-0.004	22.428	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	88	LEU	0	0.024	0.011	24.649	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	89	GLN	0	-0.058	-0.024	27.601	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	90	ARG	1	0.911	0.963	28.320	-0.051	-0.051	0.000	0.000	0.000	0.000
69	A	91	GLY	0	0.045	0.018	28.786	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	92	SER	0	0.040	0.011	26.940	0.006	0.006	0.000	0.000	0.000	0.000
71	A	93	VAL	0	0.039	0.033	24.360	0.000	0.000	0.000	0.000	0.000	0.000
72	A	94	GLY	0	0.010	0.004	23.442	0.006	0.006	0.000	0.000	0.000	0.000
73	A	95	ASP	-1	-0.876	-0.941	23.515	0.031	0.031	0.000	0.000	0.000	0.000
74	A	96	ASP	-1	-0.920	-0.964	19.933	0.005	0.005	0.000	0.000	0.000	0.000
75	A	97	LEU	0	-0.010	-0.007	18.254	0.008	0.008	0.000	0.000	0.000	0.000
76	A	98	TRP	0	0.016	0.007	18.685	0.020	0.020	0.000	0.000	0.000	0.000
77	A	99	GLN	0	-0.001	-0.019	18.807	0.019	0.019	0.000	0.000	0.000	0.000
78	A	100	ARG	1	0.895	0.954	12.574	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	101	PHE	0	-0.009	-0.012	14.281	0.022	0.022	0.000	0.000	0.000	0.000
80	A	102	LEU	0	-0.008	0.000	15.205	0.018	0.018	0.000	0.000	0.000	0.000
81	A	103	ARG	1	0.948	0.979	11.201	-0.063	-0.063	0.000	0.000	0.000	0.000
82	A	104	ALA	0	0.024	0.015	10.575	0.018	0.018	0.000	0.000	0.000	0.000
83	A	105	GLU	-1	-0.832	-0.896	11.016	0.153	0.153	0.000	0.000	0.000	0.000
84	A	106	LYS	1	0.877	0.942	12.921	-0.105	-0.105	0.000	0.000	0.000	0.000
85	A	107	GLU	-1	-0.851	-0.934	6.495	0.373	0.373	0.000	0.000	0.000	0.000
86	A	108	MET	0	-0.055	-0.018	8.732	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	109	GLU	-1	-0.898	-0.966	10.185	0.153	0.153	0.000	0.000	0.000	0.000
88	A	110	ASP	-1	-0.883	-0.943	9.313	0.140	0.140	0.000	0.000	0.000	0.000
89	A	111	GLU	-1	-0.837	-0.896	7.018	0.560	0.560	0.000	0.000	0.000	0.000
90	A	112	LEU	0	0.019	0.004	9.261	0.033	0.033	0.000	0.000	0.000	0.000
91	A	113	ARG	1	0.902	0.947	12.943	-0.122	-0.122	0.000	0.000	0.000	0.000
92	A	114	ASP	-1	-0.866	-0.926	10.095	0.219	0.219	0.000	0.000	0.000	0.000
93	A	115	VAL	0	0.011	0.004	11.355	0.007	0.007	0.000	0.000	0.000	0.000
94	A	116	VAL	0	-0.047	-0.017	13.616	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	117	MET	0	-0.048	-0.027	14.010	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	118	GLU	-1	-0.820	-0.884	12.695	0.251	0.251	0.000	0.000	0.000	0.000
97	A	119	ALA	0	-0.005	-0.008	16.032	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	120	ASN	0	-0.049	-0.037	18.885	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	121	ALA	0	-0.001	0.008	18.442	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	122	LEU	0	-0.043	-0.007	17.982	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	123	VAL	0	-0.043	-0.034	21.395	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	124	PRO	0	0.039	0.021	23.969	0.005	0.005	0.000	0.000	0.000	0.000
103	A	125	GLY	0	0.035	0.020	24.443	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	126	TRP	0	-0.014	-0.006	20.598	0.008	0.008	0.000	0.000	0.000	0.000
105	A	127	GLY	0	0.028	0.002	20.358	0.014	0.014	0.000	0.000	0.000	0.000
106	A	128	GLN	0	-0.068	-0.036	21.034	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	129	ILE	0	-0.012	-0.012	23.610	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	130	ILE	0	-0.002	0.020	17.856	0.005	0.005	0.000	0.000	0.000	0.000
109	A	131	PHE	0	0.051	0.000	14.431	0.014	0.014	0.000	0.000	0.000	0.000
110	A	132	GLN	0	-0.012	0.007	20.374	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	133	SER	0	0.030	0.012	23.571	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	134	ALA	0	-0.007	0.002	19.067	0.004	0.004	0.000	0.000	0.000	0.000
113	A	135	ASN	0	-0.010	-0.005	21.189	0.019	0.019	0.000	0.000	0.000	0.000
114	A	136	GLU	-1	-0.870	-0.939	22.429	0.172	0.172	0.000	0.000	0.000	0.000
115	A	137	ILE	0	-0.053	-0.008	22.159	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	138	ALA	0	-0.019	-0.007	20.628	0.003	0.003	0.000	0.000	0.000	0.000
117	A	139	ALA	0	0.032	0.014	22.649	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	140	ASN	0	-0.026	-0.034	25.847	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	141	LYS	1	0.895	0.950	22.008	-0.335	-0.335	0.000	0.000	0.000	0.000
120	A	142	VAL	0	0.038	0.013	23.833	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	143	LEU	0	-0.030	-0.009	26.313	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	144	ARG	1	0.877	0.932	28.672	-0.187	-0.187	0.000	0.000	0.000	0.000
123	A	145	ASP	-1	-0.821	-0.901	25.437	0.252	0.252	0.000	0.000	0.000	0.000
124	A	146	ARG	1	0.929	0.960	27.428	-0.182	-0.182	0.000	0.000	0.000	0.000
125	A	147	LEU	0	-0.035	-0.025	31.412	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	148	GLU	-1	-0.855	-0.917	31.560	0.146	0.146	0.000	0.000	0.000	0.000
127	A	149	GLU	-1	-0.958	-0.975	31.004	0.156	0.156	0.000	0.000	0.000	0.000
128	A	150	ILE	0	-0.093	-0.051	34.094	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	151	GLU	-1	-0.951	-0.985	36.866	0.120	0.120	0.000	0.000	0.000	0.000
130	A	152	ALA	0	-0.010	0.008	35.779	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	153	GLN	0	-0.075	-0.035	37.819	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	154	THR	0	0.026	0.005	39.943	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	155	ALA	0	-0.003	0.003	42.426	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	156	ARG	1	0.958	0.960	37.252	-0.113	-0.113	0.000	0.000	0.000	0.000
135	A	157	ASP	-1	-0.817	-0.889	44.202	0.080	0.080	0.000	0.000	0.000	0.000
136	A	158	LYS	1	0.900	0.943	45.946	-0.075	-0.075	0.000	0.000	0.000	0.000
137	A	159	GLU	-1	-0.950	-0.969	46.891	0.070	0.070	0.000	0.000	0.000	0.000
138	A	160	TRP	0	-0.003	-0.001	47.853	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	161	TRP	0	-0.006	-0.015	49.723	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	162	GLU	-1	-0.902	-0.967	51.971	0.055	0.055	0.000	0.000	0.000	0.000
141	A	163	LYS	1	0.935	0.967	50.475	-0.061	-0.061	0.000	0.000	0.000	0.000
142	A	164	ARG	1	0.893	0.969	53.671	-0.051	-0.051	0.000	0.000	0.000	0.000
143	A	165	ARG	1	0.877	0.931	55.464	-0.056	-0.056	0.000	0.000	0.000	0.000
144	A	166	ALA	0	0.037	0.025	57.830	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	167	THR	0	-0.029	-0.013	60.106	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	168	ILE	0	-0.099	-0.034	58.166	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	169	LYS	1	0.976	0.986	62.543	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	170	SER	0	0.017	0.005	65.169	0.001	0.001	0.000	0.000	0.000	0.000
149	A	171	GLU	-1	-0.863	-0.959	64.869	0.037	0.037	0.000	0.000	0.000	0.000
150	A	172	PHE	0	-0.062	-0.015	67.194	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	173	MET	0	0.016	0.003	69.163	0.000	0.000	0.000	0.000	0.000	0.000
152	A	174	LYS	1	0.921	0.972	68.155	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	175	GLU	-1	-0.981	-0.997	71.763	0.030	0.030	0.000	0.000	0.000	0.000
154	A	176	LEU	0	-0.041	0.009	74.845	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	177	ASP	-1	-0.905	-0.957	74.725	0.029	0.029	0.000	0.000	0.000	0.000
156	A	178	ALA	0	-0.099	-0.058	73.933	0.000	0.000	0.000	0.000	0.000	0.000
157	A	179	GLU	-1	-0.914	-0.963	75.919	0.024	0.024	0.000	0.000	0.000	0.000
158	A	180	GLU	-1	-0.948	-0.966	77.363	0.026	0.026	0.000	0.000	0.000	0.000
159	A	181	ALA	0	-0.058	-0.022	78.123	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	182	VAL	0	0.000	-0.004	79.900	0.000	0.000	0.000	0.000	0.000	0.000
161	A	183	GLU	-1	-0.979	-0.993	82.627	0.019	0.019	0.000	0.000	0.000	0.000
162	A	184	LYS	1	0.944	0.981	84.217	-0.020	-0.020	0.000	0.000	0.000	0.000

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